# CIF-file generated for mb1048m in Pmma #============================================================================== data_global #============================================================================== # 0. AUDIT DETAILS _audit_creation_date 'Jan 04 08:37:33 2008' _audit_creation_method 'PLATON option' _audit_update_record ; ; #=============================================================================== # 1. SUBMISSION DETAILS _publ_contact_author_name # Name of author for correspondence ; Prof. Hans-Conrad zur Loye ; _publ_contact_author_address # address of author for correspondence ; Department of Chemistry and Biochemistry 631, Sumter Street University of South Carolina Columbia SC 29208 USA ; _publ_contact_author_email zurloye@mail.chem.sc.edu _publ_contact_author_fax '803-777-8508' _publ_contact_author_phone '803-777-6916' _publ_requested_journal ? # Publication choise FI, CI or EI for Inorganic # FM, CM or EM for Metal-organic # FO, CO or EO for Organic _publ_requested_category ? _publ_requested_coeditor_name ? _publ_contact_letter # Include date of submission ; Date of submission ? ; #=============================================================================== # 2. PROCESSING SUMMARY (JOURNAL OFFICE ONLY) _journal_date_recd_electronic ? _journal_date_to_coeditor ? _journal_date_from_coeditor ? _journal_date_accepted ? _journal_date_printers_first ? _journal_date_printers_final ? _journal_date_proofs_out ? _journal_date_proofs_in ? _journal_coeditor_name ? _journal_coeditor_code ? _journal_coeditor_notes ; ; _journal_techeditor_code ? _journal_techeditor_notes ; ; _journal_coden_ASTM ? _journal_name_full ? _journal_year ? _journal_volume ? _journal_issue ? _journal_page_first ? _journal_page_last ? _journal_suppl_publ_number ? _journal_suppl_publ_pages ? #=============================================================================== # 3. TITLE AND AUTHOR LIST _publ_section_title ; ; _publ_section_title_footnote ; ; # The loop structure below should contain the names and adresses of all # authors, in the required order of publication. Repeat as necessary. loop_ _publ_author_name _publ_author_address 'Muktha Bharathy' ; Department of Chemistry and Biochemistry 631, Sumter Street University of South Carolina Columbia SC 29208 USA ; 'Hans-Conrad zur Loye' ; Department of Chemistry and Biochemistry 631, Sumter Street University of South Carolina Columbia SC 29208 USA ; #=============================================================================== # 4. TEXT _publ_section_synopsis ; ? ; _publ_section_abstract ; ? ; # Insert blank lines between paragraphs _publ_section_comment ; ; _publ_section_exptl_prep ; ? ; _publ_section_exptl_refinement ; ? ; # Insert blank lines between references _publ_section_references ; Sheldrick, G.M. (1997). SHELXS97. University of G\"ottingen, Germany. Sheldrick, G.M. (1997). SHELXL97. University of G\"ottingen, Germany. ; _publ_section_acknowledgements ;? ; _publ_section_figure_captions ; ? ; #=============================================================================== data_mb1048m #=============================================================================== # 5. CHEMICAL DATA _chemical_name_systematic ; ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'Nb O6, Nb O5, 3(Sr), 6(Li)' # Ex: 'C12 H16 N2 O6, H2 O' and '(Cd 2+)3, (C6 N6 Cr 3-)2, 2(H2 O)' _chemical_formula_structural ? _chemical_formula_sum 'Li6 Nb2 O11 Sr3' _chemical_formula_iupac ? _chemical_formula_weight 666.32 _chemical_compound_source 'see text' loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source Sr Sr -1.5307 3.2498 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Nb Nb -2.0727 0.6215 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Li Li -0.0003 0.0001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' #=============================================================================== # 6. CRYSTAL DATA _symmetry_cell_setting Orthorhombic _symmetry_space_group_name_Hall '-P 2a 2a' _symmetry_space_group_name_H-M 'P m m a' _symmetry_Int_Tables_number 51 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 1/2-x,-y,z 3 1/2+x,-y,-z 4 -x,y,-z 5 -x,-y,-z 6 1/2+x,y,-z 7 1/2-x,y,z 8 x,-y,z _cell_length_a 10.5834(15) _cell_length_b 8.3103(13) _cell_length_c 5.8277(8) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 512.55(13) _cell_formula_units_Z 2 _cell_measurement_temperature 298(2) _cell_measurement_reflns_used 4953 _cell_measurement_theta_min 2.45 _cell_measurement_theta_max 35.79 _cell_special_details ; ; _exptl_crystal_description 'block' _exptl_crystal_colour 'pale green' _exptl_crystal_size_max 0.2 _exptl_crystal_size_mid 0.15 _exptl_crystal_size_min 0.1 _exptl_crystal_size_rad ? _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 4.318 _exptl_crystal_density_method 'Not Measured' _exptl_crystal_F_000 604 _exptl_absorpt_coefficient_mu 17.728 _exptl_crystal_density_meas_temp ? # Permitted for _exptl_absorpt_correction_type : # analytical 'analytical from crystal shape' # Example: de Meulenaer&Tompa: ABST # cylinder 'cylindrical' # gaussian 'Gaussian from crystal shape' # Example: PLATON/ABSG # integration 'integration from crystal shape' # multi-scan 'symmetry-related measurements' # Example: SADABS, MULABS # none 'no absorption corr. applied' # numerical 'numerical from crystal shape' # psi-scan 'psi-scan corrections' # Example: PLATON/ABSP # refdelf 'refined from delta-F' # Example: SHELXA, DIFABS, DELABS # sphere 'spherical' # Example: PLATON/ABSS _exptl_absorpt_correction_type 'numerical' _exptl_absorpt_process_details ; Interpolation using Int.Tab. Vol. C (1992) p. 523,Tab. 6.3.3.3 for values of muR in the range 0-2.5, and Int.Tab. Vol.II (1959) p.302; Table 5.3.6 B for muR in the range 2.6-10.0. The interpolation procedure of C.W.Dwiggins Jr (Acta Cryst.(1975) A31,146-148) is used with some modification. ; _exptl_absorpt_correction_T_min 0.050 _exptl_absorpt_correction_T_max 0.16 #=============================================================================== _exptl_special_details ; ? ; _diffrn_ambient_temperature 298(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type ? _diffrn_measurement_method ? _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 4953 _diffrn_reflns_av_R_equivalents 0.0405 _diffrn_reflns_av_sigmaI/netI 0.0399 _diffrn_reflns_limit_h_min -17 _diffrn_reflns_limit_h_max 17 _diffrn_reflns_limit_k_min -11 _diffrn_reflns_limit_k_max 13 _diffrn_reflns_limit_l_min -3 _diffrn_reflns_limit_l_max 9 _diffrn_reflns_theta_min 2.45 _diffrn_reflns_theta_max 35.79 _diffrn_reflns_theta_full 35.79 _diffrn_measured_fraction_theta_max 0.966 _diffrn_measured_fraction_theta_full 0.966 _reflns_number_total 1273 _reflns_number_gt 1165 _reflns_threshold_expression >2sigma(I) _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution ? _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _computing_publication_material ? _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0479P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens ? _refine_ls_hydrogen_treatment ? _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 1273 _refine_ls_number_parameters 66 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0396 _refine_ls_R_factor_gt 0.0366 _refine_ls_wR_factor_ref 0.1174 _refine_ls_wR_factor_gt 0.1165 _refine_ls_goodness_of_fit_ref 1.569 _refine_ls_restrained_S_all 1.569 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Nb1 Nb 0.2500 0.5000 0.26404(12) 0.00818(16) Uani 1 4 d S . . Nb2 Nb 0.0000 0.0000 0.0000 0.00366(15) Uani 1 4 d S . . Sr1 Sr 0.2500 0.0000 0.61717(11) 0.00701(16) Uani 1 4 d S . . Sr2 Sr 0.0000 0.26056(6) 0.5000 0.00653(14) Uani 1 2 d S . . O1 O 0.1106(2) 0.1731(3) -0.1312(4) 0.0063(4) Uani 1 1 d . . . O2 O 0.2500 0.3029(5) 0.4303(7) 0.0084(7) Uani 1 2 d S . . O3 O 0.1062(4) 0.0000 0.2825(6) 0.0077(7) Uani 1 2 d S . . O4 O 0.0601(4) 0.5000 0.2509(7) 0.0089(7) Uani 1 2 d S . . O5 O 0.2500 0.5000 -0.0581(14) 0.0183(12) Uani 1 4 d S . . Li1 Li 0.2500 0.1483(16) 0.1449(19) 0.018(2) Uani 1 2 d S . . Li2 Li 0.0000 0.3527(15) 0.0000 0.013(2) Uani 1 2 d S . . Li3 Li 0.2500 0.3117(14) -0.2208(19) 0.0126(19) Uani 1 2 d S . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Nb1 0.0054(3) 0.0085(3) 0.0106(3) 0.000 0.000 0.000 Nb2 0.0016(3) 0.0051(3) 0.0043(3) 0.000 0.00005(18) 0.000 Sr1 0.0034(3) 0.0117(3) 0.0059(3) 0.000 0.000 0.000 Sr2 0.0049(2) 0.0076(3) 0.0071(2) 0.000 -0.00081(14) 0.000 O1 0.0043(10) 0.0074(11) 0.0073(10) 0.0017(8) -0.0002(9) -0.0011(8) O2 0.0079(16) 0.0096(17) 0.0078(15) 0.0014(14) 0.000 0.000 O3 0.0054(16) 0.0091(17) 0.0085(14) 0.000 -0.0018(13) 0.000 O4 0.0058(16) 0.0085(17) 0.0123(17) 0.000 0.0017(14) 0.000 O5 0.020(3) 0.007(3) 0.027(3) 0.000 0.000 0.000 Li1 0.017(5) 0.022(6) 0.014(5) -0.002(4) 0.000 0.000 Li2 0.019(5) 0.014(5) 0.005(4) 0.000 -0.006(3) 0.000 Li3 0.008(4) 0.013(5) 0.017(5) -0.001(4) 0.000 0.000 _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Nb1 O5 1.877(8) . ? Nb1 O2 1.903(4) 2_565 ? Nb1 O2 1.903(4) . ? Nb1 O4 2.011(4) . ? Nb1 O4 2.011(4) 2_565 ? Nb1 Li1 3.004(13) . ? Nb1 Li1 3.004(13) 2_565 ? Nb1 Li3 3.230(11) . ? Nb1 Li3 3.230(11) 2_565 ? Nb1 Li2 3.297(5) . ? Nb1 Li2 3.297(5) 5_565 ? Nb1 Li2 3.297(5) 2_565 ? Nb2 O3 1.993(4) 5 ? Nb2 O3 1.993(4) . ? Nb2 O1 2.006(3) 5 ? Nb2 O1 2.006(3) 3 ? Nb2 O1 2.006(3) . ? Nb2 O1 2.006(3) 7 ? Nb2 Li2 2.931(13) . ? Nb2 Li2 2.931(13) 5 ? Nb2 Li1 3.039(6) . ? Nb2 Li1 3.039(6) 5 ? Nb2 Li1 3.039(6) 6 ? Nb2 Li1 3.039(6) 2 ? Sr1 O3 2.474(4) . ? Sr1 O3 2.474(4) 2 ? Sr1 O1 2.529(3) 8_656 ? Sr1 O1 2.529(3) 7_556 ? Sr1 O1 2.529(3) 2_556 ? Sr1 O1 2.529(3) 1_556 ? Sr1 O2 2.742(4) 2 ? Sr1 O2 2.742(4) . ? Sr1 Li3 2.757(11) 1_556 ? Sr1 Li3 2.757(11) 2_556 ? Sr1 Li1 3.016(11) 2 ? Sr1 Li1 3.016(11) . ? Sr2 O4 2.544(2) 5_566 ? Sr2 O4 2.544(2) . ? Sr2 O1 2.553(3) 3 ? Sr2 O1 2.553(3) 1_556 ? Sr2 O2 2.6998(9) . ? Sr2 O2 2.6998(9) 6_556 ? Sr2 O3 2.749(2) 5_556 ? Sr2 O3 2.749(2) . ? Sr2 Li2 3.013(3) 1_556 ? Sr2 Li2 3.013(3) . ? Sr2 Li3 3.135(6) 1_556 ? Sr2 Li3 3.135(6) 6 ? O1 Li3 1.944(8) . ? O1 Li2 2.045(10) . ? O1 Li1 2.193(8) . ? O1 Sr1 2.529(3) 1_554 ? O1 Sr2 2.553(3) 1_554 ? O2 Li3 2.035(12) 1_556 ? O2 Li1 2.102(13) . ? O2 Sr2 2.6998(9) 6_656 ? O3 Li1 2.117(9) . ? O3 Li1 2.117(9) 2 ? O3 Sr2 2.749(2) 5_556 ? O4 Li2 2.010(8) . ? O4 Li2 2.010(8) 5_565 ? O4 Sr2 2.544(2) 5_566 ? O5 Li3 1.830(12) . ? O5 Li3 1.830(12) 2_565 ? Li1 O3 2.117(9) 2 ? Li1 O1 2.193(8) 8_655 ? Li1 Li1 2.47(3) 2 ? Li1 Li3 2.527(16) . ? Li1 Nb2 3.039(6) 2 ? Li1 Li2 3.255(10) 6_655 ? Li2 O4 2.010(8) 5_565 ? Li2 O1 2.045(10) 3 ? Li2 Li2 2.45(3) 5_565 ? Li2 Li3 2.962(5) 6 ? Li2 Li3 2.962(5) . ? Li2 Sr2 3.013(3) 1_554 ? Li2 Li1 3.255(10) 6 ? Li3 O1 1.944(8) 8_655 ? Li3 O2 2.035(12) 1_554 ? Li3 Sr1 2.757(11) 1_554 ? Li3 Li2 2.962(5) 6_655 ? Li3 Li3 3.13(2) 2_565 ? Li3 Sr2 3.135(6) 1_554 ? Li3 Sr2 3.135(6) 6_655 ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag O5 Nb1 O2 120.61(13) . 2_565 ? O5 Nb1 O2 120.61(13) . . ? O2 Nb1 O2 118.8(3) 2_565 . ? O5 Nb1 O4 87.81(11) . . ? O2 Nb1 O4 91.11(6) 2_565 . ? O2 Nb1 O4 91.11(6) . . ? O5 Nb1 O4 87.81(11) . 2_565 ? O2 Nb1 O4 91.11(6) 2_565 2_565 ? O2 Nb1 O4 91.11(6) . 2_565 ? O4 Nb1 O4 175.6(2) . 2_565 ? O5 Nb1 Li1 76.6(2) . . ? O2 Nb1 Li1 162.8(2) 2_565 . ? O2 Nb1 Li1 44.0(2) . . ? O4 Nb1 Li1 89.49(3) . . ? O4 Nb1 Li1 89.49(3) 2_565 . ? O5 Nb1 Li1 76.6(2) . 2_565 ? O2 Nb1 Li1 44.0(2) 2_565 2_565 ? O2 Nb1 Li1 162.8(2) . 2_565 ? O4 Nb1 Li1 89.49(3) . 2_565 ? O4 Nb1 Li1 89.49(3) 2_565 2_565 ? Li1 Nb1 Li1 153.3(4) . 2_565 ? O5 Nb1 Li3 29.0(2) . . ? O2 Nb1 Li3 149.6(2) 2_565 . ? O2 Nb1 Li3 91.6(2) . . ? O4 Nb1 Li3 88.09(10) . . ? O4 Nb1 Li3 88.09(10) 2_565 . ? Li1 Nb1 Li3 47.7(3) . . ? Li1 Nb1 Li3 105.6(3) 2_565 . ? O5 Nb1 Li3 29.0(2) . 2_565 ? O2 Nb1 Li3 91.6(2) 2_565 2_565 ? O2 Nb1 Li3 149.6(2) . 2_565 ? O4 Nb1 Li3 88.09(10) . 2_565 ? O4 Nb1 Li3 88.09(10) 2_565 2_565 ? Li1 Nb1 Li3 105.6(3) . 2_565 ? Li1 Nb1 Li3 47.7(3) 2_565 2_565 ? Li3 Nb1 Li3 58.0(4) . 2_565 ? O5 Nb1 Li2 62.17(5) . . ? O2 Nb1 Li2 123.87(18) 2_565 . ? O2 Nb1 Li2 85.3(2) . . ? O4 Nb1 Li2 34.93(14) . . ? O4 Nb1 Li2 141.65(14) 2_565 . ? Li1 Nb1 Li2 62.0(2) . . ? Li1 Nb1 Li2 104.7(2) 2_565 . ? Li3 Nb1 Li2 53.96(8) . . ? Li3 Nb1 Li2 76.80(17) 2_565 . ? O5 Nb1 Li2 62.17(5) . 5_565 ? O2 Nb1 Li2 85.3(2) 2_565 5_565 ? O2 Nb1 Li2 123.87(18) . 5_565 ? O4 Nb1 Li2 34.93(14) . 5_565 ? O4 Nb1 Li2 141.65(14) 2_565 5_565 ? Li1 Nb1 Li2 104.7(2) . 5_565 ? Li1 Nb1 Li2 62.0(2) 2_565 5_565 ? Li3 Nb1 Li2 76.80(17) . 5_565 ? Li3 Nb1 Li2 53.96(8) 2_565 5_565 ? Li2 Nb1 Li2 43.6(4) . 5_565 ? O5 Nb1 Li2 62.17(5) . 2_565 ? O2 Nb1 Li2 85.3(2) 2_565 2_565 ? O2 Nb1 Li2 123.87(18) . 2_565 ? O4 Nb1 Li2 141.65(14) . 2_565 ? O4 Nb1 Li2 34.93(14) 2_565 2_565 ? Li1 Nb1 Li2 104.7(2) . 2_565 ? Li1 Nb1 Li2 62.0(2) 2_565 2_565 ? Li3 Nb1 Li2 76.80(17) . 2_565 ? Li3 Nb1 Li2 53.96(8) 2_565 2_565 ? Li2 Nb1 Li2 124.35(9) . 2_565 ? Li2 Nb1 Li2 106.8(2) 5_565 2_565 ? O3 Nb2 O3 180.0(2) 5 . ? O3 Nb2 O1 89.20(11) 5 5 ? O3 Nb2 O1 90.80(11) . 5 ? O3 Nb2 O1 89.20(11) 5 3 ? O3 Nb2 O1 90.80(11) . 3 ? O1 Nb2 O1 91.64(15) 5 3 ? O3 Nb2 O1 90.80(11) 5 . ? O3 Nb2 O1 89.20(11) . . ? O1 Nb2 O1 180.0(2) 5 . ? O1 Nb2 O1 88.36(15) 3 . ? O3 Nb2 O1 90.80(11) 5 7 ? O3 Nb2 O1 89.20(11) . 7 ? O1 Nb2 O1 88.36(15) 5 7 ? O1 Nb2 O1 180.00(12) 3 7 ? O1 Nb2 O1 91.64(15) . 7 ? O3 Nb2 Li2 90.0 5 . ? O3 Nb2 Li2 90.0 . . ? O1 Nb2 Li2 135.82(8) 5 . ? O1 Nb2 Li2 44.18(8) 3 . ? O1 Nb2 Li2 44.18(8) . . ? O1 Nb2 Li2 135.82(8) 7 . ? O3 Nb2 Li2 90.0 5 5 ? O3 Nb2 Li2 90.0 . 5 ? O1 Nb2 Li2 44.18(8) 5 5 ? O1 Nb2 Li2 135.82(8) 3 5 ? O1 Nb2 Li2 135.82(8) . 5 ? O1 Nb2 Li2 44.18(8) 7 5 ? Li2 Nb2 Li2 180.0 . 5 ? O3 Nb2 Li1 136.1(2) 5 . ? O3 Nb2 Li1 43.9(2) . . ? O1 Nb2 Li1 133.9(2) 5 . ? O1 Nb2 Li1 96.4(2) 3 . ? O1 Nb2 Li1 46.1(2) . . ? O1 Nb2 Li1 83.6(2) 7 . ? Li2 Nb2 Li1 66.1(2) . . ? Li2 Nb2 Li1 113.9(2) 5 . ? O3 Nb2 Li1 43.9(2) 5 5 ? O3 Nb2 Li1 136.1(2) . 5 ? O1 Nb2 Li1 46.1(2) 5 5 ? O1 Nb2 Li1 83.6(2) 3 5 ? O1 Nb2 Li1 133.9(2) . 5 ? O1 Nb2 Li1 96.4(2) 7 5 ? Li2 Nb2 Li1 113.9(2) . 5 ? Li2 Nb2 Li1 66.1(2) 5 5 ? Li1 Nb2 Li1 180.0 . 5 ? O3 Nb2 Li1 43.9(2) 5 6 ? O3 Nb2 Li1 136.1(2) . 6 ? O1 Nb2 Li1 83.6(2) 5 6 ? O1 Nb2 Li1 46.1(2) 3 6 ? O1 Nb2 Li1 96.4(2) . 6 ? O1 Nb2 Li1 133.9(2) 7 6 ? Li2 Nb2 Li1 66.1(2) . 6 ? Li2 Nb2 Li1 113.9(2) 5 6 ? Li1 Nb2 Li1 132.1(5) . 6 ? Li1 Nb2 Li1 47.9(5) 5 6 ? O3 Nb2 Li1 136.1(2) 5 2 ? O3 Nb2 Li1 43.9(2) . 2 ? O1 Nb2 Li1 96.4(2) 5 2 ? O1 Nb2 Li1 133.9(2) 3 2 ? O1 Nb2 Li1 83.6(2) . 2 ? O1 Nb2 Li1 46.1(2) 7 2 ? Li2 Nb2 Li1 113.9(2) . 2 ? Li2 Nb2 Li1 66.1(2) 5 2 ? Li1 Nb2 Li1 47.9(5) . 2 ? Li1 Nb2 Li1 132.1(5) 5 2 ? Li1 Nb2 Li1 180.0 6 2 ? O3 Sr1 O3 75.94(18) . 2 ? O3 Sr1 O1 144.69(6) . 8_656 ? O3 Sr1 O1 95.63(9) 2 8_656 ? O3 Sr1 O1 95.63(9) . 7_556 ? O3 Sr1 O1 144.69(6) 2 7_556 ? O1 Sr1 O1 109.13(12) 8_656 7_556 ? O3 Sr1 O1 144.69(6) . 2_556 ? O3 Sr1 O1 95.63(9) 2 2_556 ? O1 Sr1 O1 69.31(12) 8_656 2_556 ? O1 Sr1 O1 71.40(12) 7_556 2_556 ? O3 Sr1 O1 95.63(9) . 1_556 ? O3 Sr1 O1 144.69(6) 2 1_556 ? O1 Sr1 O1 71.40(12) 8_656 1_556 ? O1 Sr1 O1 69.31(12) 7_556 1_556 ? O1 Sr1 O1 109.13(12) 2_556 1_556 ? O3 Sr1 O2 71.76(7) . 2 ? O3 Sr1 O2 71.76(7) 2 2 ? O1 Sr1 O2 138.77(7) 8_656 2 ? O1 Sr1 O2 73.04(9) 7_556 2 ? O1 Sr1 O2 73.04(9) 2_556 2 ? O1 Sr1 O2 138.77(7) 1_556 2 ? O3 Sr1 O2 71.76(7) . . ? O3 Sr1 O2 71.76(7) 2 . ? O1 Sr1 O2 73.04(9) 8_656 . ? O1 Sr1 O2 138.77(7) 7_556 . ? O1 Sr1 O2 138.77(7) 2_556 . ? O1 Sr1 O2 73.04(9) 1_556 . ? O2 Sr1 O2 133.22(18) 2 . ? O3 Sr1 Li3 105.67(18) . 1_556 ? O3 Sr1 Li3 105.67(18) 2 1_556 ? O1 Sr1 Li3 42.87(13) 8_656 1_556 ? O1 Sr1 Li3 109.61(19) 7_556 1_556 ? O1 Sr1 Li3 109.61(19) 2_556 1_556 ? O1 Sr1 Li3 42.87(13) 1_556 1_556 ? O2 Sr1 Li3 176.6(2) 2 1_556 ? O2 Sr1 Li3 43.4(2) . 1_556 ? O3 Sr1 Li3 105.67(18) . 2_556 ? O3 Sr1 Li3 105.67(18) 2 2_556 ? O1 Sr1 Li3 109.61(19) 8_656 2_556 ? O1 Sr1 Li3 42.87(13) 7_556 2_556 ? O1 Sr1 Li3 42.87(13) 2_556 2_556 ? O1 Sr1 Li3 109.61(19) 1_556 2_556 ? O2 Sr1 Li3 43.4(2) 2 2_556 ? O2 Sr1 Li3 176.6(2) . 2_556 ? Li3 Sr1 Li3 139.9(5) 1_556 2_556 ? O3 Sr1 Li1 43.99(14) . 2 ? O3 Sr1 Li1 43.99(14) 2 2 ? O1 Sr1 Li1 139.60(12) 8_656 2 ? O1 Sr1 Li1 107.3(2) 7_556 2 ? O1 Sr1 Li1 107.3(2) 2_556 2 ? O1 Sr1 Li1 139.60(12) 1_556 2 ? O2 Sr1 Li1 42.5(3) 2 2 ? O2 Sr1 Li1 90.7(3) . 2 ? Li3 Sr1 Li1 134.2(3) 1_556 2 ? Li3 Sr1 Li1 85.9(3) 2_556 2 ? O3 Sr1 Li1 43.99(14) . . ? O3 Sr1 Li1 43.99(14) 2 . ? O1 Sr1 Li1 107.3(2) 8_656 . ? O1 Sr1 Li1 139.60(12) 7_556 . ? O1 Sr1 Li1 139.60(12) 2_556 . ? O1 Sr1 Li1 107.3(2) 1_556 . ? O2 Sr1 Li1 90.7(3) 2 . ? O2 Sr1 Li1 42.5(3) . . ? Li3 Sr1 Li1 85.9(3) 1_556 . ? Li3 Sr1 Li1 134.2(3) 2_556 . ? Li1 Sr1 Li1 48.3(5) 2 . ? O4 Sr2 O4 77.08(14) 5_566 . ? O4 Sr2 O1 126.06(11) 5_566 3 ? O4 Sr2 O1 81.78(10) . 3 ? O4 Sr2 O1 81.78(10) 5_566 1_556 ? O4 Sr2 O1 126.06(11) . 1_556 ? O1 Sr2 O1 146.90(12) 3 1_556 ? O4 Sr2 O2 103.24(12) 5_566 . ? O4 Sr2 O2 64.36(12) . . ? O1 Sr2 O2 111.08(11) 3 . ? O1 Sr2 O2 73.41(10) 1_556 . ? O4 Sr2 O2 64.36(12) 5_566 6_556 ? O4 Sr2 O2 103.24(12) . 6_556 ? O1 Sr2 O2 73.41(10) 3 6_556 ? O1 Sr2 O2 111.08(11) 1_556 6_556 ? O2 Sr2 O2 165.03(17) . 6_556 ? O4 Sr2 O3 104.52(10) 5_566 5_556 ? O4 Sr2 O3 168.93(12) . 5_556 ? O1 Sr2 O3 88.66(10) 3 5_556 ? O1 Sr2 O3 64.83(10) 1_556 5_556 ? O2 Sr2 O3 124.92(11) . 5_556 ? O2 Sr2 O3 68.45(11) 6_556 5_556 ? O4 Sr2 O3 168.93(12) 5_566 . ? O4 Sr2 O3 104.52(10) . . ? O1 Sr2 O3 64.83(10) 3 . ? O1 Sr2 O3 88.66(10) 1_556 . ? O2 Sr2 O3 68.45(11) . . ? O2 Sr2 O3 124.92(11) 6_556 . ? O3 Sr2 O3 76.07(13) 5_556 . ? O4 Sr2 Li2 41.4(2) 5_566 1_556 ? O4 Sr2 Li2 110.7(2) . 1_556 ? O1 Sr2 Li2 152.45(7) 3 1_556 ? O1 Sr2 Li2 42.11(18) 1_556 1_556 ? O2 Sr2 Li2 96.45(10) . 1_556 ? O2 Sr2 Li2 79.72(9) 6_556 1_556 ? O3 Sr2 Li2 75.8(2) 5_556 1_556 ? O3 Sr2 Li2 130.2(2) . 1_556 ? O4 Sr2 Li2 110.7(2) 5_566 . ? O4 Sr2 Li2 41.4(2) . . ? O1 Sr2 Li2 42.11(18) 3 . ? O1 Sr2 Li2 152.45(7) 1_556 . ? O2 Sr2 Li2 79.72(9) . . ? O2 Sr2 Li2 96.45(10) 6_556 . ? O3 Sr2 Li2 130.2(2) 5_556 . ? O3 Sr2 Li2 75.8(2) . . ? Li2 Sr2 Li2 150.6(5) 1_556 . ? O4 Sr2 Li3 79.0(2) 5_566 1_556 ? O4 Sr2 Li3 88.8(2) . 1_556 ? O1 Sr2 Li3 149.59(18) 3 1_556 ? O1 Sr2 Li3 38.3(2) 1_556 1_556 ? O2 Sr2 Li3 39.94(19) . 1_556 ? O2 Sr2 Li3 137.00(19) 6_556 1_556 ? O3 Sr2 Li3 102.3(2) 5_556 1_556 ? O3 Sr2 Li3 90.1(2) . 1_556 ? Li2 Sr2 Li3 57.56(17) 1_556 1_556 ? Li2 Sr2 Li3 117.88(19) . 1_556 ? O4 Sr2 Li3 88.8(2) 5_566 6 ? O4 Sr2 Li3 79.0(2) . 6 ? O1 Sr2 Li3 38.3(2) 3 6 ? O1 Sr2 Li3 149.59(18) 1_556 6 ? O2 Sr2 Li3 137.00(19) . 6 ? O2 Sr2 Li3 39.94(19) 6_556 6 ? O3 Sr2 Li3 90.1(2) 5_556 6 ? O3 Sr2 Li3 102.3(2) . 6 ? Li2 Sr2 Li3 117.88(19) 1_556 6 ? Li2 Sr2 Li3 57.56(17) . 6 ? Li3 Sr2 Li3 164.4(4) 1_556 6 ? Li3 O1 Nb2 166.0(3) . . ? Li3 O1 Li2 95.9(4) . . ? Nb2 O1 Li2 92.7(3) . . ? Li3 O1 Li1 75.0(4) . . ? Nb2 O1 Li1 92.6(3) . . ? Li2 O1 Li1 100.3(3) . . ? Li3 O1 Sr1 74.8(3) . 1_554 ? Nb2 O1 Sr1 98.84(11) . 1_554 ? Li2 O1 Sr1 165.0(2) . 1_554 ? Li1 O1 Sr1 88.8(3) . 1_554 ? Li3 O1 Sr2 87.3(3) . 1_554 ? Nb2 O1 Sr2 104.95(10) . 1_554 ? Li2 O1 Sr2 81.07(11) . 1_554 ? Li1 O1 Sr2 162.3(3) . 1_554 ? Sr1 O1 Sr2 86.64(8) 1_554 1_554 ? Nb1 O2 Li3 118.5(4) . 1_556 ? Nb1 O2 Li1 97.1(4) . . ? Li3 O2 Li1 144.4(5) 1_556 . ? Nb1 O2 Sr2 100.88(9) . 6_656 ? Li3 O2 Sr2 81.63(10) 1_556 6_656 ? Li1 O2 Sr2 92.26(11) . 6_656 ? Nb1 O2 Sr2 100.88(9) . . ? Li3 O2 Sr2 81.63(10) 1_556 . ? Li1 O2 Sr2 92.26(11) . . ? Sr2 O2 Sr2 157.05(17) 6_656 . ? Nb1 O2 Sr1 172.8(2) . . ? Li3 O2 Sr1 68.7(3) 1_556 . ? Li1 O2 Sr1 75.7(4) . . ? Sr2 O2 Sr1 79.67(9) 6_656 . ? Sr2 O2 Sr1 79.67(9) . . ? Nb2 O3 Li1 95.3(3) . . ? Nb2 O3 Li1 95.3(3) . 2 ? Li1 O3 Li1 71.2(6) . 2 ? Nb2 O3 Sr1 176.3(2) . . ? Li1 O3 Sr1 81.7(3) . . ? Li1 O3 Sr1 81.7(3) 2 . ? Nb2 O3 Sr2 98.65(11) . . ? Li1 O3 Sr2 90.6(3) . . ? Li1 O3 Sr2 158.0(3) 2 . ? Sr1 O3 Sr2 83.57(9) . . ? Nb2 O3 Sr2 98.65(11) . 5_556 ? Li1 O3 Sr2 158.0(3) . 5_556 ? Li1 O3 Sr2 90.6(3) 2 5_556 ? Sr1 O3 Sr2 83.57(9) . 5_556 ? Sr2 O3 Sr2 103.93(13) . 5_556 ? Li2 O4 Li2 75.0(6) . 5_565 ? Li2 O4 Nb1 110.12(17) . . ? Li2 O4 Nb1 110.12(17) 5_565 . ? Li2 O4 Sr2 144.3(3) . 5_566 ? Li2 O4 Sr2 81.9(3) 5_565 5_566 ? Nb1 O4 Sr2 103.19(12) . 5_566 ? Li2 O4 Sr2 81.9(3) . . ? Li2 O4 Sr2 144.3(3) 5_565 . ? Nb1 O4 Sr2 103.19(12) . . ? Sr2 O4 Sr2 102.92(14) 5_566 . ? Li3 O5 Li3 117.6(8) . 2_565 ? Li3 O5 Nb1 121.2(4) . . ? Li3 O5 Nb1 121.2(4) 2_565 . ? O2 Li1 O3 93.2(4) . 2 ? O2 Li1 O3 93.2(4) . . ? O3 Li1 O3 92.0(5) 2 . ? O2 Li1 O1 121.6(5) . . ? O3 Li1 O1 144.7(6) 2 . ? O3 Li1 O1 81.3(2) . . ? O2 Li1 O1 121.6(5) . 8_655 ? O3 Li1 O1 81.3(2) 2 8_655 ? O3 Li1 O1 144.7(6) . 8_655 ? O1 Li1 O1 84.6(4) . 8_655 ? O2 Li1 Li1 127.7(4) . 2 ? O3 Li1 Li1 54.4(3) 2 2 ? O3 Li1 Li1 54.4(3) . 2 ? O1 Li1 Li1 95.4(4) . 2 ? O1 Li1 Li1 95.4(4) 8_655 2 ? O2 Li1 Li3 109.8(6) . . ? O3 Li1 Li3 129.2(3) 2 . ? O3 Li1 Li3 129.2(3) . . ? O1 Li1 Li3 48.0(3) . . ? O1 Li1 Li3 48.0(3) 8_655 . ? Li1 Li1 Li3 122.5(4) 2 . ? O2 Li1 Nb1 39.0(3) . . ? O3 Li1 Nb1 118.6(4) 2 . ? O3 Li1 Nb1 118.6(4) . . ? O1 Li1 Nb1 94.5(4) . . ? O1 Li1 Nb1 94.5(4) 8_655 . ? Li1 Li1 Nb1 166.6(2) 2 . ? Li3 Li1 Nb1 70.9(4) . . ? O2 Li1 Sr1 61.8(3) . . ? O3 Li1 Sr1 54.3(3) 2 . ? O3 Li1 Sr1 54.3(3) . . ? O1 Li1 Sr1 135.1(3) . . ? O1 Li1 Sr1 135.1(3) 8_655 . ? Li1 Li1 Sr1 65.9(2) 2 . ? Li3 Li1 Sr1 171.6(6) . . ? Nb1 Li1 Sr1 100.8(3) . . ? O2 Li1 Nb2 117.9(2) . . ? O3 Li1 Nb2 119.7(5) 2 . ? O3 Li1 Nb2 40.77(14) . . ? O1 Li1 Nb2 41.25(13) . . ? O1 Li1 Nb2 114.8(4) 8_655 . ? Li1 Li1 Nb2 66.1(2) 2 . ? Li3 Li1 Nb2 89.1(3) . . ? Nb1 Li1 Nb2 117.3(2) . . ? Sr1 Li1 Nb2 95.0(3) . . ? O2 Li1 Nb2 117.9(2) . 2 ? O3 Li1 Nb2 40.77(14) 2 2 ? O3 Li1 Nb2 119.7(5) . 2 ? O1 Li1 Nb2 114.8(4) . 2 ? O1 Li1 Nb2 41.25(13) 8_655 2 ? Li1 Li1 Nb2 66.1(2) 2 2 ? Li3 Li1 Nb2 89.1(3) . 2 ? Nb1 Li1 Nb2 117.3(2) . 2 ? Sr1 Li1 Nb2 95.0(3) . 2 ? Nb2 Li1 Nb2 121.1(4) . 2 ? O2 Li1 Li2 83.5(3) . 6_655 ? O3 Li1 Li2 79.49(18) 2 6_655 ? O3 Li1 Li2 170.6(4) . 6_655 ? O1 Li1 Li2 107.9(4) . 6_655 ? O1 Li1 Li2 38.17(19) 8_655 6_655 ? Li1 Li1 Li2 121.4(3) 2 6_655 ? Li3 Li1 Li2 60.1(2) . 6_655 ? Nb1 Li1 Li2 63.4(3) . 6_655 ? Sr1 Li1 Li2 116.7(2) . 6_655 ? Nb2 Li1 Li2 147.9(4) . 6_655 ? Nb2 Li1 Li2 55.4(2) 2 6_655 ? O4 Li2 O4 105.0(6) . 5_565 ? O4 Li2 O1 110.71(13) . 3 ? O4 Li2 O1 122.38(15) 5_565 3 ? O4 Li2 O1 122.38(15) . . ? O4 Li2 O1 110.71(13) 5_565 . ? O1 Li2 O1 86.2(5) 3 . ? O4 Li2 Li2 52.5(3) . 5_565 ? O4 Li2 Li2 52.5(3) 5_565 5_565 ? O1 Li2 Li2 136.9(3) 3 5_565 ? O1 Li2 Li2 136.9(3) . 5_565 ? O4 Li2 Nb2 127.5(3) . . ? O4 Li2 Nb2 127.5(3) 5_565 . ? O1 Li2 Nb2 43.1(3) 3 . ? O1 Li2 Nb2 43.1(3) . . ? Li2 Li2 Nb2 180.000(1) 5_565 . ? O4 Li2 Li3 92.1(3) . 6 ? O4 Li2 Li3 95.9(3) 5_565 6 ? O1 Li2 Li3 40.8(2) 3 6 ? O1 Li2 Li3 126.1(5) . 6 ? Li2 Li2 Li3 96.6(3) 5_565 6 ? Nb2 Li2 Li3 83.4(3) . 6 ? O4 Li2 Li3 95.9(3) . . ? O4 Li2 Li3 92.1(3) 5_565 . ? O1 Li2 Li3 126.1(5) 3 . ? O1 Li2 Li3 40.8(2) . . ? Li2 Li2 Li3 96.6(3) 5_565 . ? Nb2 Li2 Li3 83.4(3) . . ? Li3 Li2 Li3 166.8(7) 6 . ? O4 Li2 Sr2 149.1(4) . 1_554 ? O4 Li2 Sr2 56.72(9) 5_565 1_554 ? O1 Li2 Sr2 100.2(3) 3 1_554 ? O1 Li2 Sr2 56.83(13) . 1_554 ? Li2 Li2 Sr2 104.7(2) 5_565 1_554 ? Nb2 Li2 Sr2 75.3(2) . 1_554 ? Li3 Li2 Sr2 113.0(2) 6 1_554 ? Li3 Li2 Sr2 63.3(2) . 1_554 ? O4 Li2 Sr2 56.72(9) . . ? O4 Li2 Sr2 149.1(4) 5_565 . ? O1 Li2 Sr2 56.83(13) 3 . ? O1 Li2 Sr2 100.2(3) . . ? Li2 Li2 Sr2 104.7(2) 5_565 . ? Nb2 Li2 Sr2 75.3(2) . . ? Li3 Li2 Sr2 63.3(2) 6 . ? Li3 Li2 Sr2 113.0(2) . . ? Sr2 Li2 Sr2 150.6(5) 1_554 . ? O4 Li2 Li1 139.8(2) . 6 ? O4 Li2 Li1 82.6(2) 5_565 6 ? O1 Li2 Li1 41.5(2) 3 6 ? O1 Li2 Li1 89.3(4) . 6 ? Li2 Li2 Li1 121.4(3) 5_565 6 ? Nb2 Li2 Li1 58.6(3) . 6 ? Li3 Li2 Li1 47.7(3) 6 6 ? Li3 Li2 Li1 123.6(4) . 6 ? Sr2 Li2 Li1 67.5(2) 1_554 6 ? Sr2 Li2 Li1 96.8(3) . 6 ? O4 Li2 Li1 82.6(2) . . ? O4 Li2 Li1 139.8(2) 5_565 . ? O1 Li2 Li1 89.3(4) 3 . ? O1 Li2 Li1 41.5(2) . . ? Li2 Li2 Li1 121.4(3) 5_565 . ? Nb2 Li2 Li1 58.6(3) . . ? Li3 Li2 Li1 123.6(4) 6 . ? Li3 Li2 Li1 47.7(3) . . ? Sr2 Li2 Li1 96.8(3) 1_554 . ? Sr2 Li2 Li1 67.5(2) . . ? Li1 Li2 Li1 117.1(6) 6 . ? O5 Li3 O1 111.6(4) . . ? O5 Li3 O1 111.6(4) . 8_655 ? O1 Li3 O1 98.8(5) . 8_655 ? O5 Li3 O2 123.3(6) . 1_554 ? O1 Li3 O2 104.3(4) . 1_554 ? O1 Li3 O2 104.3(4) 8_655 1_554 ? O5 Li3 Li1 91.3(6) . . ? O1 Li3 Li1 57.0(3) . . ? O1 Li3 Li1 57.0(3) 8_655 . ? O2 Li3 Li1 145.4(6) 1_554 . ? O5 Li3 Sr1 168.8(6) . 1_554 ? O1 Li3 Sr1 62.3(3) . 1_554 ? O1 Li3 Sr1 62.3(3) 8_655 1_554 ? O2 Li3 Sr1 67.9(3) 1_554 1_554 ? Li1 Li3 Sr1 77.5(4) . 1_554 ? O5 Li3 Li2 71.1(3) . 6_655 ? O1 Li3 Li2 129.0(5) . 6_655 ? O1 Li3 Li2 43.4(3) 8_655 6_655 ? O2 Li3 Li2 115.99(19) 1_554 6_655 ? Li1 Li3 Li2 72.3(3) . 6_655 ? Sr1 Li3 Li2 104.9(3) 1_554 6_655 ? O5 Li3 Li2 71.1(3) . . ? O1 Li3 Li2 43.4(3) . . ? O1 Li3 Li2 129.0(5) 8_655 . ? O2 Li3 Li2 115.99(19) 1_554 . ? Li1 Li3 Li2 72.3(3) . . ? Sr1 Li3 Li2 104.9(3) 1_554 . ? Li2 Li3 Li2 126.6(4) 6_655 . ? O5 Li3 Li3 31.2(4) . 2_565 ? O1 Li3 Li3 126.4(3) . 2_565 ? O1 Li3 Li3 126.4(3) 8_655 2_565 ? O2 Li3 Li3 92.1(3) 1_554 2_565 ? Li1 Li3 Li3 122.5(4) . 2_565 ? Sr1 Li3 Li3 160.0(2) 1_554 2_565 ? Li2 Li3 Li3 83.4(3) 6_655 2_565 ? Li2 Li3 Li3 83.4(3) . 2_565 ? O5 Li3 Sr2 112.6(3) . 1_554 ? O1 Li3 Sr2 54.42(15) . 1_554 ? O1 Li3 Sr2 134.4(5) 8_655 1_554 ? O2 Li3 Sr2 58.43(17) 1_554 1_554 ? Li1 Li3 Sr2 111.4(3) . 1_554 ? Sr1 Li3 Sr2 72.2(2) 1_554 1_554 ? Li2 Li3 Sr2 174.3(4) 6_655 1_554 ? Li2 Li3 Sr2 59.14(6) . 1_554 ? Li3 Li3 Sr2 97.8(2) 2_565 1_554 ? O5 Li3 Sr2 112.6(3) . 6_655 ? O1 Li3 Sr2 134.4(5) . 6_655 ? O1 Li3 Sr2 54.42(15) 8_655 6_655 ? O2 Li3 Sr2 58.43(17) 1_554 6_655 ? Li1 Li3 Sr2 111.4(3) . 6_655 ? Sr1 Li3 Sr2 72.2(2) 1_554 6_655 ? Li2 Li3 Sr2 59.14(6) 6_655 6_655 ? Li2 Li3 Sr2 174.3(4) . 6_655 ? Li3 Li3 Sr2 97.8(2) 2_565 6_655 ? Sr2 Li3 Sr2 115.1(3) 1_554 6_655 ? O5 Li3 Nb1 29.8(3) . . ? O1 Li3 Nb1 93.0(4) . . ? O1 Li3 Nb1 93.0(4) 8_655 . ? O2 Li3 Nb1 153.1(5) 1_554 . ? Li1 Li3 Nb1 61.5(4) . . ? Sr1 Li3 Nb1 139.0(4) 1_554 . ? Li2 Li3 Nb1 64.2(2) 6_655 . ? Li2 Li3 Nb1 64.2(2) . . ? Li3 Li3 Nb1 61.0(2) 2_565 . ? Sr2 Li3 Nb1 121.31(18) 1_554 . ? Sr2 Li3 Nb1 121.31(18) 6_655 . ? data_mb1053 #=============================================================================== # 5. CHEMICAL DATA _chemical_name_systematic ; ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'O6 Ta, O5 Ta, 3(Sr), 6(Li)' # Ex: 'C12 H16 N2 O6, H2 O' and '(Cd 2+)3, (C6 N6 Cr 3-)2, 2(H2 O)' _chemical_formula_structural ? _chemical_formula_sum 'Li6 O11 Sr3 Ta2' _chemical_formula_iupac ? _chemical_formula_weight 842.40 _chemical_compound_source 'see text' loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source Ta Ta -0.7052 6.5227 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Sr Sr -1.5307 3.2498 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Li Li -0.0003 0.0001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' #=============================================================================== # 6. CRYSTAL DATA _symmetry_cell_setting Orthorhombic _symmetry_space_group_name_Hall '-P 2a 2a' _symmetry_space_group_name_H-M 'P m m a' _symmetry_Int_Tables_number 51 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 1/2-x,-y,z 3 1/2+x,-y,-z 4 -x,y,-z 5 -x,-y,-z 6 1/2+x,y,-z 7 1/2-x,y,z 8 x,-y,z _cell_length_a 10.5936(6) _cell_length_b 8.3452(5) _cell_length_c 5.8271(4) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 515.15(6) _cell_formula_units_Z 2 _cell_measurement_temperature 298(2) _cell_measurement_reflns_used 5227 _cell_measurement_theta_min 3.5 _cell_measurement_theta_max 35.96 _cell_special_details ; ; _exptl_crystal_description 'Block' _exptl_crystal_colour 'Pale Green' _exptl_crystal_size_max 0.26 _exptl_crystal_size_mid 0.20 _exptl_crystal_size_min 0.17 _exptl_crystal_size_rad ? _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 5.431 _exptl_crystal_density_method 'Not Measured' _exptl_crystal_F_000 732 _exptl_absorpt_coefficient_mu 36.638 _exptl_crystal_density_meas_temp ? # Permitted for _exptl_absorpt_correction_type : # analytical 'analytical from crystal shape' # Example: de Meulenaer&Tompa: ABST # cylinder 'cylindrical' # gaussian 'Gaussian from crystal shape' # Example: PLATON/ABSG # integration 'integration from crystal shape' # multi-scan 'symmetry-related measurements' # Example: SADABS, MULABS # none 'no absorption corr. applied' # numerical 'numerical from crystal shape' # psi-scan 'psi-scan corrections' # Example: PLATON/ABSP # refdelf 'refined from delta-F' # Example: SHELXA, DIFABS, DELABS # sphere 'spherical' # Example: PLATON/ABSS _exptl_absorpt_correction_type 'numerical' _exptl_absorpt_process_details ; Interpolation using Int.Tab. Vol. C (1992) p. 523,Tab. 6.3.3.3 for values of muR in the range 0-2.5, and Int.Tab. Vol.II (1959) p.302; Table 5.3.6 B for muR in the range 2.6-10.0. The interpolation procedure of C.W.Dwiggins Jr (Acta Cryst.(1975) A31,146-148) is used with some modification. ; _exptl_absorpt_correction_T_min 0.0149 _exptl_absorpt_correction_T_max 0.0439 #=============================================================================== # 7. EXPERIMENTAL DATA _exptl_special_details ; ? ; _diffrn_ambient_temperature 298(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type ? _diffrn_measurement_method ? _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 5227 _diffrn_reflns_av_R_equivalents 0.0486 _diffrn_reflns_av_sigmaI/netI 0.0408 _diffrn_reflns_limit_h_min -17 _diffrn_reflns_limit_h_max 15 _diffrn_reflns_limit_k_min -13 _diffrn_reflns_limit_k_max 8 _diffrn_reflns_limit_l_min -9 _diffrn_reflns_limit_l_max 8 _diffrn_reflns_theta_min 3.50 _diffrn_reflns_theta_max 35.96 _diffrn_reflns_theta_full 35.96 _diffrn_measured_fraction_theta_max 0.931 _diffrn_measured_fraction_theta_full 0.931 _reflns_number_total 1339 _reflns_number_gt 1179 _reflns_threshold_expression >2sigma(I) _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution ? _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _computing_publication_material ? _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0792P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens ? _refine_ls_hydrogen_treatment ? _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 1339 _refine_ls_number_parameters 66 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0490 _refine_ls_R_factor_gt 0.0474 _refine_ls_wR_factor_ref 0.1158 _refine_ls_wR_factor_gt 0.1150 _refine_ls_goodness_of_fit_ref 1.134 _refine_ls_restrained_S_all 1.134 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Ta1 Ta 0.2500 0.5000 0.26428(6) 0.00790(13) Uani 1 4 d S . . Ta2 Ta 0.0000 0.0000 0.0000 0.00734(14) Uani 1 4 d S . . Sr1 Sr 0.2500 0.0000 0.61531(15) 0.00905(19) Uani 1 4 d S . . Sr2 Sr 0.0000 0.26187(10) 0.5000 0.01012(17) Uani 1 2 d S . . O1 O 0.2500 0.3022(7) 0.4295(10) 0.0109(9) Uani 1 2 d S . . O2 O 0.2500 0.5000 -0.0526(16) 0.0183(16) Uani 1 4 d S . . O3 O 0.0609(6) 0.5000 0.2534(9) 0.0113(10) Uani 1 2 d S . . O4 O 0.1072(6) 0.0000 0.2831(10) 0.0121(10) Uani 1 2 d S . . O5 O 0.1104(4) 0.1731(5) -0.1313(6) 0.0105(6) Uani 1 1 d . . . Li1 Li 0.2500 0.146(2) 0.148(3) 0.017(3) Uani 1 2 d S . . Li2 Li 0.0000 0.354(3) 0.0000 0.020(3) Uani 1 2 d S . . Li3 Li 0.2500 0.320(2) -0.218(2) 0.010(2) Uani 1 2 d S . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Ta1 0.0083(2) 0.0054(2) 0.01007(19) 0.000 0.000 0.000 Ta2 0.0068(2) 0.0059(2) 0.00933(19) 0.000 0.00022(10) 0.000 Sr1 0.0083(4) 0.0083(4) 0.0106(4) 0.000 0.000 0.000 Sr2 0.0098(3) 0.0085(3) 0.0121(3) 0.000 -0.00057(17) 0.000 O1 0.011(2) 0.008(2) 0.014(2) 0.0031(18) 0.000 0.000 O2 0.029(5) 0.011(4) 0.015(3) 0.000 0.000 0.000 O3 0.007(2) 0.011(2) 0.016(2) 0.000 0.0011(16) 0.000 O4 0.011(2) 0.011(2) 0.014(2) 0.000 -0.0030(17) 0.000 O5 0.0098(15) 0.0076(15) 0.0140(15) 0.0016(12) 0.0018(11) -0.0010(13) Li1 0.020(6) 0.009(7) 0.022(7) -0.002(5) 0.000 0.000 Li2 0.029(8) 0.016(8) 0.015(7) 0.000 -0.003(5) 0.000 Li3 0.005(5) 0.012(6) 0.014(5) 0.001(5) 0.000 0.000 _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Ta1 O2 1.846(9) . ? Ta1 O1 1.911(6) 2_565 ? Ta1 O1 1.911(6) . ? Ta1 O3 2.005(6) 2_565 ? Ta1 O3 2.005(6) . ? Ta1 Li1 3.030(17) . ? Ta1 Li1 3.030(17) 2_565 ? Ta1 Li3 3.185(15) . ? Ta1 Li3 3.185(15) 2_565 ? Ta1 Li2 3.297(8) . ? Ta1 Li2 3.297(8) 5_565 ? Ta1 Li2 3.297(8) 2_565 ? Ta2 O4 2.003(6) . ? Ta2 O4 2.003(6) 5 ? Ta2 O5 2.009(4) 5 ? Ta2 O5 2.009(4) 3 ? Ta2 O5 2.009(4) . ? Ta2 O5 2.009(4) 7 ? Ta2 Li2 2.95(2) 5 ? Ta2 Li2 2.95(2) . ? Ta2 Li1 3.040(8) 5 ? Ta2 Li1 3.040(8) . ? Ta2 Li1 3.040(8) 6 ? Ta2 Li1 3.040(8) 2 ? Sr1 O4 2.457(6) . ? Sr1 O4 2.457(6) 2 ? Sr1 O5 2.540(4) 8_656 ? Sr1 O5 2.540(4) 7_556 ? Sr1 O5 2.540(4) 2_556 ? Sr1 O5 2.540(4) 1_556 ? Sr1 O1 2.744(6) 2 ? Sr1 O1 2.744(6) . ? Sr1 Li3 2.845(17) 1_556 ? Sr1 Li3 2.845(17) 2_556 ? Sr1 Li1 2.985(16) 2 ? Sr1 Li1 2.985(16) . ? Sr2 O3 2.536(3) 5_566 ? Sr2 O3 2.536(3) . ? Sr2 O5 2.556(4) 3 ? Sr2 O5 2.556(4) 1_556 ? Sr2 O1 2.7011(11) . ? Sr2 O1 2.7011(11) 6_556 ? Sr2 O4 2.768(4) 5_556 ? Sr2 O4 2.768(4) . ? Sr2 Li2 3.013(5) 1_556 ? Sr2 Li2 3.013(5) . ? Sr2 Li3 3.155(8) 1_556 ? Sr2 Li3 3.155(8) 6 ? O1 Li3 2.060(14) 1_556 ? O1 Li1 2.096(18) . ? O1 Sr2 2.7011(11) 6_656 ? O2 Li3 1.782(17) . ? O2 Li3 1.782(17) 2_565 ? O3 Li2 2.020(13) . ? O3 Li2 2.020(13) 5_565 ? O3 Sr2 2.536(3) 5_566 ? O4 Li1 2.097(13) . ? O4 Li1 2.097(13) 2 ? O4 Sr2 2.768(4) 5_556 ? O5 Li3 1.989(11) . ? O5 Li2 2.057(16) . ? O5 Li1 2.210(12) . ? O5 Sr1 2.540(4) 1_554 ? O5 Sr2 2.556(4) 1_554 ? Li1 O4 2.097(13) 2 ? Li1 O5 2.210(12) 8_655 ? Li1 Li1 2.44(3) 2 ? Li1 Li3 2.58(2) . ? Li1 Ta2 3.040(8) 2 ? Li1 Li2 3.281(16) 6_655 ? Li2 O3 2.020(13) 5_565 ? Li2 O5 2.057(16) 3 ? Li2 Li2 2.44(4) 5_565 ? Li2 Li3 2.950(6) 6 ? Li2 Li3 2.950(6) . ? Li2 Sr2 3.013(5) 1_554 ? Li2 Li1 3.281(16) 6 ? Li3 O5 1.989(11) 8_655 ? Li3 O1 2.060(14) 1_554 ? Li3 Sr1 2.845(17) 1_554 ? Li3 Li2 2.950(6) 6_655 ? Li3 Li3 3.00(3) 2_565 ? Li3 Sr2 3.155(8) 1_554 ? Li3 Sr2 3.155(8) 6_655 ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag O2 Ta1 O1 120.26(17) . 2_565 ? O2 Ta1 O1 120.26(17) . . ? O1 Ta1 O1 119.5(3) 2_565 . ? O2 Ta1 O3 88.18(14) . 2_565 ? O1 Ta1 O3 90.92(7) 2_565 2_565 ? O1 Ta1 O3 90.92(7) . 2_565 ? O2 Ta1 O3 88.18(14) . . ? O1 Ta1 O3 90.92(7) 2_565 . ? O1 Ta1 O3 90.92(7) . . ? O3 Ta1 O3 176.4(3) 2_565 . ? O2 Ta1 Li1 77.1(3) . . ? O1 Ta1 Li1 162.7(3) 2_565 . ? O1 Ta1 Li1 43.2(4) . . ? O3 Ta1 Li1 89.59(3) 2_565 . ? O3 Ta1 Li1 89.59(3) . . ? O2 Ta1 Li1 77.1(3) . 2_565 ? O1 Ta1 Li1 43.2(4) 2_565 2_565 ? O1 Ta1 Li1 162.7(3) . 2_565 ? O3 Ta1 Li1 89.59(3) 2_565 2_565 ? O3 Ta1 Li1 89.59(3) . 2_565 ? Li1 Ta1 Li1 154.1(6) . 2_565 ? O2 Ta1 Li3 28.1(3) . . ? O1 Ta1 Li3 148.3(3) 2_565 . ? O1 Ta1 Li3 92.2(3) . . ? O3 Ta1 Li3 88.39(13) 2_565 . ? O3 Ta1 Li3 88.39(13) . . ? Li1 Ta1 Li3 49.0(4) . . ? Li1 Ta1 Li3 105.1(4) 2_565 . ? O2 Ta1 Li3 28.1(3) . 2_565 ? O1 Ta1 Li3 92.2(3) 2_565 2_565 ? O1 Ta1 Li3 148.3(3) . 2_565 ? O3 Ta1 Li3 88.39(13) 2_565 2_565 ? O3 Ta1 Li3 88.39(13) . 2_565 ? Li1 Ta1 Li3 105.1(4) . 2_565 ? Li1 Ta1 Li3 49.0(4) 2_565 2_565 ? Li3 Ta1 Li3 56.2(6) . 2_565 ? O2 Ta1 Li2 62.15(7) . . ? O1 Ta1 Li2 123.7(3) 2_565 . ? O1 Ta1 Li2 85.2(3) . . ? O3 Ta1 Li2 142.0(2) 2_565 . ? O3 Ta1 Li2 35.1(2) . . ? Li1 Ta1 Li2 62.3(4) . . ? Li1 Ta1 Li2 104.8(4) 2_565 . ? Li3 Ta1 Li2 54.12(12) . . ? Li3 Ta1 Li2 76.2(3) 2_565 . ? O2 Ta1 Li2 62.15(7) . 5_565 ? O1 Ta1 Li2 85.2(3) 2_565 5_565 ? O1 Ta1 Li2 123.7(3) . 5_565 ? O3 Ta1 Li2 142.0(2) 2_565 5_565 ? O3 Ta1 Li2 35.1(2) . 5_565 ? Li1 Ta1 Li2 104.8(4) . 5_565 ? Li1 Ta1 Li2 62.3(4) 2_565 5_565 ? Li3 Ta1 Li2 76.2(3) . 5_565 ? Li3 Ta1 Li2 54.12(12) 2_565 5_565 ? Li2 Ta1 Li2 43.4(7) . 5_565 ? O2 Ta1 Li2 62.15(7) . 2_565 ? O1 Ta1 Li2 85.2(3) 2_565 2_565 ? O1 Ta1 Li2 123.7(3) . 2_565 ? O3 Ta1 Li2 35.1(2) 2_565 2_565 ? O3 Ta1 Li2 142.0(2) . 2_565 ? Li1 Ta1 Li2 104.8(4) . 2_565 ? Li1 Ta1 Li2 62.3(4) 2_565 2_565 ? Li3 Ta1 Li2 76.2(3) . 2_565 ? Li3 Ta1 Li2 54.12(12) 2_565 2_565 ? Li2 Ta1 Li2 124.31(14) . 2_565 ? Li2 Ta1 Li2 106.9(4) 5_565 2_565 ? O4 Ta2 O4 180.00(18) . 5 ? O4 Ta2 O5 90.93(16) . 5 ? O4 Ta2 O5 89.07(16) 5 5 ? O4 Ta2 O5 90.93(16) . 3 ? O4 Ta2 O5 89.07(16) 5 3 ? O5 Ta2 O5 91.9(2) 5 3 ? O4 Ta2 O5 89.07(16) . . ? O4 Ta2 O5 90.93(16) 5 . ? O5 Ta2 O5 180.0(3) 5 . ? O5 Ta2 O5 88.1(2) 3 . ? O4 Ta2 O5 89.07(16) . 7 ? O4 Ta2 O5 90.93(16) 5 7 ? O5 Ta2 O5 88.1(2) 5 7 ? O5 Ta2 O5 180.0(3) 3 7 ? O5 Ta2 O5 91.9(2) . 7 ? O4 Ta2 Li2 90.0 . 5 ? O4 Ta2 Li2 90.0 5 5 ? O5 Ta2 Li2 44.06(11) 5 5 ? O5 Ta2 Li2 135.94(11) 3 5 ? O5 Ta2 Li2 135.94(11) . 5 ? O5 Ta2 Li2 44.06(11) 7 5 ? O4 Ta2 Li2 90.0 . . ? O4 Ta2 Li2 90.0 5 . ? O5 Ta2 Li2 135.94(11) 5 . ? O5 Ta2 Li2 44.06(11) 3 . ? O5 Ta2 Li2 44.06(11) . . ? O5 Ta2 Li2 135.94(11) 7 . ? Li2 Ta2 Li2 180.0 5 . ? O4 Ta2 Li1 136.7(3) . 5 ? O4 Ta2 Li1 43.3(3) 5 5 ? O5 Ta2 Li1 46.6(3) 5 5 ? O5 Ta2 Li1 83.6(3) 3 5 ? O5 Ta2 Li1 133.4(3) . 5 ? O5 Ta2 Li1 96.4(3) 7 5 ? Li2 Ta2 Li1 66.4(3) 5 5 ? Li2 Ta2 Li1 113.6(3) . 5 ? O4 Ta2 Li1 43.3(3) . . ? O4 Ta2 Li1 136.7(3) 5 . ? O5 Ta2 Li1 133.4(3) 5 . ? O5 Ta2 Li1 96.4(3) 3 . ? O5 Ta2 Li1 46.6(3) . . ? O5 Ta2 Li1 83.6(3) 7 . ? Li2 Ta2 Li1 113.6(3) 5 . ? Li2 Ta2 Li1 66.4(3) . . ? Li1 Ta2 Li1 180.0(6) 5 . ? O4 Ta2 Li1 136.7(3) . 6 ? O4 Ta2 Li1 43.3(3) 5 6 ? O5 Ta2 Li1 83.6(3) 5 6 ? O5 Ta2 Li1 46.6(3) 3 6 ? O5 Ta2 Li1 96.4(3) . 6 ? O5 Ta2 Li1 133.4(3) 7 6 ? Li2 Ta2 Li1 113.6(3) 5 6 ? Li2 Ta2 Li1 66.4(3) . 6 ? Li1 Ta2 Li1 47.3(6) 5 6 ? Li1 Ta2 Li1 132.7(6) . 6 ? O4 Ta2 Li1 43.3(3) . 2 ? O4 Ta2 Li1 136.7(3) 5 2 ? O5 Ta2 Li1 96.4(3) 5 2 ? O5 Ta2 Li1 133.4(3) 3 2 ? O5 Ta2 Li1 83.6(3) . 2 ? O5 Ta2 Li1 46.6(3) 7 2 ? Li2 Ta2 Li1 66.4(3) 5 2 ? Li2 Ta2 Li1 113.6(3) . 2 ? Li1 Ta2 Li1 132.7(6) 5 2 ? Li1 Ta2 Li1 47.3(6) . 2 ? Li1 Ta2 Li1 180.0(6) 6 2 ? O4 Sr1 O4 76.0(3) . 2 ? O4 Sr1 O5 144.73(9) . 8_656 ? O4 Sr1 O5 95.71(15) 2 8_656 ? O4 Sr1 O5 95.71(15) . 7_556 ? O4 Sr1 O5 144.73(9) 2 7_556 ? O5 Sr1 O5 108.94(17) 8_656 7_556 ? O4 Sr1 O5 144.73(9) . 2_556 ? O4 Sr1 O5 95.71(15) 2 2_556 ? O5 Sr1 O5 69.29(18) 8_656 2_556 ? O5 Sr1 O5 71.23(17) 7_556 2_556 ? O4 Sr1 O5 95.71(15) . 1_556 ? O4 Sr1 O5 144.73(9) 2 1_556 ? O5 Sr1 O5 71.23(17) 8_656 1_556 ? O5 Sr1 O5 69.29(18) 7_556 1_556 ? O5 Sr1 O5 108.94(17) 2_556 1_556 ? O4 Sr1 O1 71.89(10) . 2 ? O4 Sr1 O1 71.89(10) 2 2 ? O5 Sr1 O1 138.73(10) 8_656 2 ? O5 Sr1 O1 72.95(13) 7_556 2 ? O5 Sr1 O1 72.95(13) 2_556 2 ? O5 Sr1 O1 138.73(11) 1_556 2 ? O4 Sr1 O1 71.89(10) . . ? O4 Sr1 O1 71.89(10) 2 . ? O5 Sr1 O1 72.95(13) 8_656 . ? O5 Sr1 O1 138.73(10) 7_556 . ? O5 Sr1 O1 138.73(11) 2_556 . ? O5 Sr1 O1 72.95(13) 1_556 . ? O1 Sr1 O1 133.5(2) 2 . ? O4 Sr1 Li3 105.6(2) . 1_556 ? O4 Sr1 Li3 105.6(2) 2 1_556 ? O5 Sr1 Li3 42.88(17) 8_656 1_556 ? O5 Sr1 Li3 109.6(2) 7_556 1_556 ? O5 Sr1 Li3 109.6(2) 2_556 1_556 ? O5 Sr1 Li3 42.88(17) 1_556 1_556 ? O1 Sr1 Li3 176.7(3) 2 1_556 ? O1 Sr1 Li3 43.2(3) . 1_556 ? O4 Sr1 Li3 105.6(2) . 2_556 ? O4 Sr1 Li3 105.6(2) 2 2_556 ? O5 Sr1 Li3 109.6(2) 8_656 2_556 ? O5 Sr1 Li3 42.88(17) 7_556 2_556 ? O5 Sr1 Li3 42.88(17) 2_556 2_556 ? O5 Sr1 Li3 109.6(2) 1_556 2_556 ? O1 Sr1 Li3 43.2(3) 2 2_556 ? O1 Sr1 Li3 176.7(3) . 2_556 ? Li3 Sr1 Li3 140.1(6) 1_556 2_556 ? O4 Sr1 Li1 44.01(19) . 2 ? O4 Sr1 Li1 44.01(19) 2 2 ? O5 Sr1 Li1 139.70(17) 8_656 2 ? O5 Sr1 Li1 107.3(3) 7_556 2 ? O5 Sr1 Li1 107.3(3) 2_556 2 ? O5 Sr1 Li1 139.70(17) 1_556 2 ? O1 Sr1 Li1 42.7(4) 2 2 ? O1 Sr1 Li1 90.9(3) . 2 ? Li3 Sr1 Li1 134.1(4) 1_556 2 ? Li3 Sr1 Li1 85.9(4) 2_556 2 ? O4 Sr1 Li1 44.01(19) . . ? O4 Sr1 Li1 44.01(19) 2 . ? O5 Sr1 Li1 107.3(3) 8_656 . ? O5 Sr1 Li1 139.70(17) 7_556 . ? O5 Sr1 Li1 139.70(17) 2_556 . ? O5 Sr1 Li1 107.3(3) 1_556 . ? O1 Sr1 Li1 90.9(3) 2 . ? O1 Sr1 Li1 42.7(4) . . ? Li3 Sr1 Li1 85.9(4) 1_556 . ? Li3 Sr1 Li1 134.1(4) 2_556 . ? Li1 Sr1 Li1 48.2(6) 2 . ? O3 Sr2 O3 76.81(18) 5_566 . ? O3 Sr2 O5 125.97(15) 5_566 3 ? O3 Sr2 O5 82.37(14) . 3 ? O3 Sr2 O5 82.37(14) 5_566 1_556 ? O3 Sr2 O5 125.97(15) . 1_556 ? O5 Sr2 O5 146.28(18) 3 1_556 ? O3 Sr2 O1 103.76(18) 5_566 . ? O3 Sr2 O1 64.33(18) . . ? O5 Sr2 O1 110.91(15) 3 . ? O5 Sr2 O1 73.46(14) 1_556 . ? O3 Sr2 O1 64.33(18) 5_566 6_556 ? O3 Sr2 O1 103.76(18) . 6_556 ? O5 Sr2 O1 73.46(14) 3 6_556 ? O5 Sr2 O1 110.91(15) 1_556 6_556 ? O1 Sr2 O1 165.7(2) . 6_556 ? O3 Sr2 O4 104.80(14) 5_566 5_556 ? O3 Sr2 O4 169.03(18) . 5_556 ? O5 Sr2 O4 88.11(14) 3 5_556 ? O5 Sr2 O4 64.85(15) 1_556 5_556 ? O1 Sr2 O4 124.76(17) . 5_556 ? O1 Sr2 O4 68.07(17) 6_556 5_556 ? O3 Sr2 O4 169.03(18) 5_566 . ? O3 Sr2 O4 104.80(14) . . ? O5 Sr2 O4 64.85(15) 3 . ? O5 Sr2 O4 88.11(14) 1_556 . ? O1 Sr2 O4 68.07(17) . . ? O1 Sr2 O4 124.76(17) 6_556 . ? O4 Sr2 O4 75.7(2) 5_556 . ? O3 Sr2 Li2 41.6(4) 5_566 1_556 ? O3 Sr2 Li2 110.4(4) . 1_556 ? O5 Sr2 Li2 152.47(10) 3 1_556 ? O5 Sr2 Li2 42.4(3) 1_556 1_556 ? O1 Sr2 Li2 96.61(14) . 1_556 ? O1 Sr2 Li2 79.70(12) 6_556 1_556 ? O4 Sr2 Li2 76.1(4) 5_556 1_556 ? O4 Sr2 Li2 130.0(3) . 1_556 ? O3 Sr2 Li2 110.4(4) 5_566 . ? O3 Sr2 Li2 41.6(4) . . ? O5 Sr2 Li2 42.4(3) 3 . ? O5 Sr2 Li2 152.47(10) 1_556 . ? O1 Sr2 Li2 79.70(12) . . ? O1 Sr2 Li2 96.61(14) 6_556 . ? O4 Sr2 Li2 130.0(3) 5_556 . ? O4 Sr2 Li2 76.1(4) . . ? Li2 Sr2 Li2 150.4(8) 1_556 . ? O3 Sr2 Li3 78.3(3) 5_566 1_556 ? O3 Sr2 Li3 87.7(3) . 1_556 ? O5 Sr2 Li3 150.1(2) 3 1_556 ? O5 Sr2 Li3 39.0(3) 1_556 1_556 ? O1 Sr2 Li3 40.3(2) . 1_556 ? O1 Sr2 Li3 136.4(2) 6_556 1_556 ? O4 Sr2 Li3 103.2(3) 5_556 1_556 ? O4 Sr2 Li3 90.9(3) . 1_556 ? Li2 Sr2 Li3 57.1(2) 1_556 1_556 ? Li2 Sr2 Li3 117.7(3) . 1_556 ? O3 Sr2 Li3 87.7(3) 5_566 6 ? O3 Sr2 Li3 78.3(3) . 6 ? O5 Sr2 Li3 39.0(3) 3 6 ? O5 Sr2 Li3 150.1(2) 1_556 6 ? O1 Sr2 Li3 136.4(2) . 6 ? O1 Sr2 Li3 40.3(2) 6_556 6 ? O4 Sr2 Li3 90.9(3) 5_556 6 ? O4 Sr2 Li3 103.2(3) . 6 ? Li2 Sr2 Li3 117.7(3) 1_556 6 ? Li2 Sr2 Li3 57.1(2) . 6 ? Li3 Sr2 Li3 162.2(6) 1_556 6 ? Ta1 O1 Li3 116.0(5) . 1_556 ? Ta1 O1 Li1 98.2(5) . . ? Li3 O1 Li1 145.8(7) 1_556 . ? Ta1 O1 Sr2 100.61(12) . 6_656 ? Li3 O1 Sr2 81.81(13) 1_556 6_656 ? Li1 O1 Sr2 92.39(16) . 6_656 ? Ta1 O1 Sr2 100.61(12) . . ? Li3 O1 Sr2 81.81(13) 1_556 . ? Li1 O1 Sr2 92.39(16) . . ? Sr2 O1 Sr2 157.3(2) 6_656 . ? Ta1 O1 Sr1 173.0(3) . . ? Li3 O1 Sr1 71.0(5) 1_556 . ? Li1 O1 Sr1 74.8(5) . . ? Sr2 O1 Sr1 79.95(12) 6_656 . ? Sr2 O1 Sr1 79.95(12) . . ? Li3 O2 Li3 114.5(11) . 2_565 ? Li3 O2 Ta1 122.7(5) . . ? Li3 O2 Ta1 122.7(5) 2_565 . ? Ta1 O3 Li2 110.0(3) . . ? Ta1 O3 Li2 110.0(3) . 5_565 ? Li2 O3 Li2 74.2(10) . 5_565 ? Ta1 O3 Sr2 103.66(17) . 5_566 ? Li2 O3 Sr2 143.7(4) . 5_566 ? Li2 O3 Sr2 82.0(4) 5_565 5_566 ? Ta1 O3 Sr2 103.66(17) . . ? Li2 O3 Sr2 82.0(4) . . ? Li2 O3 Sr2 143.7(4) 5_565 . ? Sr2 O3 Sr2 103.19(18) 5_566 . ? Ta2 O4 Li1 95.7(4) . . ? Ta2 O4 Li1 95.7(4) . 2 ? Li1 O4 Li1 71.1(8) . 2 ? Ta2 O4 Sr1 176.6(3) . . ? Li1 O4 Sr1 81.5(4) . . ? Li1 O4 Sr1 81.5(4) 2 . ? Ta2 O4 Sr2 98.24(17) . 5_556 ? Li1 O4 Sr2 157.9(4) . 5_556 ? Li1 O4 Sr2 90.5(4) 2 5_556 ? Sr1 O4 Sr2 83.85(14) . 5_556 ? Ta2 O4 Sr2 98.24(17) . . ? Li1 O4 Sr2 90.5(4) . . ? Li1 O4 Sr2 157.9(4) 2 . ? Sr1 O4 Sr2 83.85(14) . . ? Sr2 O4 Sr2 104.3(2) 5_556 . ? Li3 O5 Ta2 166.8(4) . . ? Li3 O5 Li2 93.6(6) . . ? Ta2 O5 Li2 93.2(4) . . ? Li3 O5 Li1 75.6(5) . . ? Ta2 O5 Li1 92.1(4) . . ? Li2 O5 Li1 100.4(4) . . ? Li3 O5 Sr1 76.8(4) . 1_554 ? Ta2 O5 Sr1 98.72(16) . 1_554 ? Li2 O5 Sr1 164.7(4) . 1_554 ? Li1 O5 Sr1 88.9(4) . 1_554 ? Li3 O5 Sr2 87.0(4) . 1_554 ? Ta2 O5 Sr2 105.22(16) . 1_554 ? Li2 O5 Sr2 80.79(16) . 1_554 ? Li1 O5 Sr2 162.6(4) . 1_554 ? Sr1 O5 Sr2 86.72(11) 1_554 1_554 ? O1 Li1 O4 93.8(6) . . ? O1 Li1 O4 93.8(6) . 2 ? O4 Li1 O4 92.3(7) . 2 ? O1 Li1 O5 120.9(6) . . ? O4 Li1 O5 81.6(3) . . ? O4 Li1 O5 145.0(8) 2 . ? O1 Li1 O5 120.9(6) . 8_655 ? O4 Li1 O5 145.0(8) . 8_655 ? O4 Li1 O5 81.6(3) 2 8_655 ? O5 Li1 O5 84.0(6) . 8_655 ? O1 Li1 Li1 128.4(5) . 2 ? O4 Li1 Li1 54.4(4) . 2 ? O4 Li1 Li1 54.4(4) 2 2 ? O5 Li1 Li1 95.8(5) . 2 ? O5 Li1 Li1 95.8(5) 8_655 2 ? O1 Li1 Li3 107.3(8) . . ? O4 Li1 Li3 129.7(5) . . ? O4 Li1 Li3 129.7(5) 2 . ? O5 Li1 Li3 48.3(4) . . ? O5 Li1 Li3 48.3(4) 8_655 . ? Li1 Li1 Li3 124.3(5) 2 . ? O1 Li1 Sr1 62.5(4) . . ? O4 Li1 Sr1 54.5(4) . . ? O4 Li1 Sr1 54.5(4) 2 . ? O5 Li1 Sr1 135.5(4) . . ? O5 Li1 Sr1 135.5(4) 8_655 . ? Li1 Li1 Sr1 65.9(3) 2 . ? Li3 Li1 Sr1 169.8(8) . . ? O1 Li1 Ta1 38.6(3) . . ? O4 Li1 Ta1 118.9(5) . . ? O4 Li1 Ta1 118.9(5) 2 . ? O5 Li1 Ta1 93.8(5) . . ? O5 Li1 Ta1 93.8(5) 8_655 . ? Li1 Li1 Ta1 167.1(3) 2 . ? Li3 Li1 Ta1 68.6(5) . . ? Sr1 Li1 Ta1 101.2(5) . . ? O1 Li1 Ta2 118.1(3) . . ? O4 Li1 Ta2 41.0(2) . . ? O4 Li1 Ta2 120.1(7) 2 . ? O5 Li1 Ta2 41.34(17) . . ? O5 Li1 Ta2 114.5(6) 8_655 . ? Li1 Li1 Ta2 66.4(3) 2 . ? Li3 Li1 Ta2 89.5(4) . . ? Sr1 Li1 Ta2 95.4(4) . . ? Ta1 Li1 Ta2 117.0(3) . . ? O1 Li1 Ta2 118.1(3) . 2 ? O4 Li1 Ta2 120.1(7) . 2 ? O4 Li1 Ta2 41.0(2) 2 2 ? O5 Li1 Ta2 114.5(6) . 2 ? O5 Li1 Ta2 41.34(17) 8_655 2 ? Li1 Li1 Ta2 66.4(3) 2 2 ? Li3 Li1 Ta2 89.5(4) . 2 ? Sr1 Li1 Ta2 95.4(4) . 2 ? Ta1 Li1 Ta2 117.0(3) . 2 ? Ta2 Li1 Ta2 121.2(5) . 2 ? O1 Li1 Li2 82.9(5) . 6_655 ? O4 Li1 Li2 171.3(6) . 6_655 ? O4 Li1 Li2 79.9(3) 2 6_655 ? O5 Li1 Li2 107.1(6) . 6_655 ? O5 Li1 Li2 38.1(3) 8_655 6_655 ? Li1 Li1 Li2 121.9(4) 2 6_655 ? Li3 Li1 Li2 59.0(3) . 6_655 ? Sr1 Li1 Li2 117.1(3) . 6_655 ? Ta1 Li1 Li2 62.8(4) . 6_655 ? Ta2 Li1 Li2 147.2(6) . 6_655 ? Ta2 Li1 Li2 55.6(3) 2 6_655 ? O3 Li2 O3 105.8(10) . 5_565 ? O3 Li2 O5 110.6(2) . 3 ? O3 Li2 O5 122.2(2) 5_565 3 ? O3 Li2 O5 122.2(2) . . ? O3 Li2 O5 110.6(2) 5_565 . ? O5 Li2 O5 85.6(8) 3 . ? O3 Li2 Li2 52.9(5) . 5_565 ? O3 Li2 Li2 52.9(5) 5_565 5_565 ? O5 Li2 Li2 137.2(4) 3 5_565 ? O5 Li2 Li2 137.2(4) . 5_565 ? O3 Li2 Li3 91.7(4) . 6 ? O3 Li2 Li3 94.9(4) 5_565 6 ? O5 Li2 Li3 42.3(3) 3 6 ? O5 Li2 Li3 126.9(9) . 6 ? Li2 Li2 Li3 95.5(5) 5_565 6 ? O3 Li2 Li3 94.9(4) . . ? O3 Li2 Li3 91.7(4) 5_565 . ? O5 Li2 Li3 126.9(9) 3 . ? O5 Li2 Li3 42.3(3) . . ? Li2 Li2 Li3 95.5(5) 5_565 . ? Li3 Li2 Li3 169.1(11) 6 . ? O3 Li2 Ta2 127.1(5) . . ? O3 Li2 Ta2 127.1(5) 5_565 . ? O5 Li2 Ta2 42.8(4) 3 . ? O5 Li2 Ta2 42.8(4) . . ? Li2 Li2 Ta2 180.000(1) 5_565 . ? Li3 Li2 Ta2 84.5(5) 6 . ? Li3 Li2 Ta2 84.5(5) . . ? O3 Li2 Sr2 149.4(6) . 1_554 ? O3 Li2 Sr2 56.44(12) 5_565 1_554 ? O5 Li2 Sr2 99.9(5) 3 1_554 ? O5 Li2 Sr2 56.8(2) . 1_554 ? Li2 Li2 Sr2 104.8(4) 5_565 1_554 ? Li3 Li2 Sr2 113.1(3) 6 1_554 ? Li3 Li2 Sr2 63.9(3) . 1_554 ? Ta2 Li2 Sr2 75.2(4) . 1_554 ? O3 Li2 Sr2 56.44(12) . . ? O3 Li2 Sr2 149.4(6) 5_565 . ? O5 Li2 Sr2 56.8(2) 3 . ? O5 Li2 Sr2 99.9(5) . . ? Li2 Li2 Sr2 104.8(4) 5_565 . ? Li3 Li2 Sr2 63.9(3) 6 . ? Li3 Li2 Sr2 113.1(3) . . ? Ta2 Li2 Sr2 75.2(4) . . ? Sr2 Li2 Sr2 150.4(8) 1_554 . ? O3 Li2 Li1 140.2(3) . 6 ? O3 Li2 Li1 82.5(3) 5_565 6 ? O5 Li2 Li1 41.5(3) 3 6 ? O5 Li2 Li1 88.5(6) . 6 ? Li2 Li2 Li1 121.9(4) 5_565 6 ? Li3 Li2 Li1 48.6(4) 6 6 ? Li3 Li2 Li1 124.1(6) . 6 ? Ta2 Li2 Li1 58.1(4) . 6 ? Sr2 Li2 Li1 67.1(3) 1_554 6 ? Sr2 Li2 Li1 96.8(4) . 6 ? O3 Li2 Li1 82.5(3) . . ? O3 Li2 Li1 140.2(3) 5_565 . ? O5 Li2 Li1 88.5(6) 3 . ? O5 Li2 Li1 41.5(3) . . ? Li2 Li2 Li1 121.9(4) 5_565 . ? Li3 Li2 Li1 124.1(6) 6 . ? Li3 Li2 Li1 48.6(4) . . ? Ta2 Li2 Li1 58.1(4) . . ? Sr2 Li2 Li1 96.8(4) 1_554 . ? Sr2 Li2 Li1 67.1(3) . . ? Li1 Li2 Li1 116.2(8) 6 . ? O2 Li3 O5 112.5(6) . . ? O2 Li3 O5 112.5(6) . 8_655 ? O5 Li3 O5 96.1(7) . 8_655 ? O2 Li3 O1 127.0(9) . 1_554 ? O5 Li3 O1 102.0(6) . 1_554 ? O5 Li3 O1 102.0(6) 8_655 1_554 ? O2 Li3 Li1 91.6(7) . . ? O5 Li3 Li1 56.1(4) . . ? O5 Li3 Li1 56.1(4) 8_655 . ? O1 Li3 Li1 141.5(9) 1_554 . ? O2 Li3 Sr1 167.2(8) . 1_554 ? O5 Li3 Sr1 60.4(4) . 1_554 ? O5 Li3 Sr1 60.4(4) 8_655 1_554 ? O1 Li3 Sr1 65.8(4) 1_554 1_554 ? Li1 Li3 Sr1 75.7(6) . 1_554 ? O2 Li3 Li2 71.8(5) . 6_655 ? O5 Li3 Li2 128.1(7) . 6_655 ? O5 Li3 Li2 44.1(4) 8_655 6_655 ? O1 Li3 Li2 115.9(2) 1_554 6_655 ? Li1 Li3 Li2 72.4(4) . 6_655 ? Sr1 Li3 Li2 103.7(5) 1_554 6_655 ? O2 Li3 Li2 71.8(5) . . ? O5 Li3 Li2 44.1(4) . . ? O5 Li3 Li2 128.1(7) 8_655 . ? O1 Li3 Li2 115.9(2) 1_554 . ? Li1 Li3 Li2 72.4(4) . . ? Sr1 Li3 Li2 103.7(5) 1_554 . ? Li2 Li3 Li2 127.7(5) 6_655 . ? O2 Li3 Li3 32.7(5) . 2_565 ? O5 Li3 Li3 128.2(4) . 2_565 ? O5 Li3 Li3 128.2(4) 8_655 2_565 ? O1 Li3 Li3 94.2(5) 1_554 2_565 ? Li1 Li3 Li3 124.3(5) . 2_565 ? Sr1 Li3 Li3 160.0(3) 1_554 2_565 ? Li2 Li3 Li3 84.5(5) 6_655 2_565 ? Li2 Li3 Li3 84.5(5) . 2_565 ? O2 Li3 Sr2 114.3(4) . 1_554 ? O5 Li3 Sr2 54.0(2) . 1_554 ? O5 Li3 Sr2 131.4(7) 8_655 1_554 ? O1 Li3 Sr2 57.9(2) 1_554 1_554 ? Li1 Li3 Sr2 110.1(4) . 1_554 ? Sr1 Li3 Sr2 71.1(3) 1_554 1_554 ? Li2 Li3 Sr2 172.9(5) 6_655 1_554 ? Li2 Li3 Sr2 59.03(10) . 1_554 ? Li3 Li3 Sr2 98.9(3) 2_565 1_554 ? O2 Li3 Sr2 114.3(4) . 6_655 ? O5 Li3 Sr2 131.4(7) . 6_655 ? O5 Li3 Sr2 54.0(2) 8_655 6_655 ? O1 Li3 Sr2 57.9(2) 1_554 6_655 ? Li1 Li3 Sr2 110.1(4) . 6_655 ? Sr1 Li3 Sr2 71.1(3) 1_554 6_655 ? Li2 Li3 Sr2 59.03(10) 6_655 6_655 ? Li2 Li3 Sr2 172.9(5) . 6_655 ? Li3 Li3 Sr2 98.9(3) 2_565 6_655 ? Sr2 Li3 Sr2 114.2(4) 1_554 6_655 ? O2 Li3 Ta1 29.2(4) . . ? O5 Li3 Ta1 93.9(4) . . ? O5 Li3 Ta1 93.9(4) 8_655 . ? O1 Li3 Ta1 156.1(8) 1_554 . ? Li1 Li3 Ta1 62.4(5) . . ? Sr1 Li3 Ta1 138.1(5) 1_554 . ? Li2 Li3 Ta1 64.9(3) 6_655 . ? Li2 Li3 Ta1 64.9(3) . . ? Li3 Li3 Ta1 61.9(3) 2_565 . ? Sr2 Li3 Ta1 122.2(2) 1_554 . ? Sr2 Li3 Ta1 122.2(2) 6_655 . ?