data_LI2B10H10_publ _audit_creation_method "from EXP file using GSAS2CIF" _audit_creation_date 2014-10-15T17:02 _cell_length_a 7.0423(13) _cell_length_b 7.0423 _cell_length_c 14.9313(24) _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 120.0 _cell_volume 641.29(28) _cell_measurement_temperature 295 _symmetry_cell_setting hexagonal _symmetry_space_group_name_H-M "P 64 2 2" loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 x-y,+x,+z+2/3 3 -y,x-y,+z+1/3 4 -x,-y,+z 5 y-x,-x,+z+2/3 6 +y,y-x,+z+1/3 7 x-y,-y,-z 8 +x,x-y,-z+2/3 9 +y,+x,-z+1/3 10 y-x,+y,-z 11 -x,y-x,-z+2/3 12 -y,-x,-z+1/3 # ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS loop_ _atom_site_type_symbol _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_thermal_displace_type _atom_site_U_iso_or_equiv _atom_site_symmetry_multiplicity Li Li1 0.5 0.5 0.4277(11) 1.0 Uiso 0.05744 6 B B1 0.6969(8) 0.3484(8) 0.33333 1.0 Uiso 0.02148 6 B B2 0.8720(8) 0.6070(4) 0.3680(4) 1. Uiso 0.02148 12 B B3 0.8844(8) 0.3693(10) 0.41088(35) 1.0 Uiso 0.02148 12 H H1 0.4996(10) 0.2498(10) 0.33333 1.0 Uiso 0.02148 6 H H2 0.8110(15) 0.7238(10) 0.4006(8) 1.0 Uiso 0.02148 12 H H3 0.8174(16) 0.2647(15) 0.4788(5) 1.0 Uiso 0.02148 12 _chemical_formula_sum "B5 H5 Li" _chemical_formula_weight 66.03 _cell_formula_units_Z 6 # MOLECULAR GEOMETRY loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_publ_flag H1 B1 1.203(10) . 1_555 N H1 Li1 2.255(11) . 1_555 N H1 Li1 2.255(11) . 8_555 N B1 H1 1.203(10) . 1_555 N B1 B2 1.691(6) . 1_555 N B1 B2 1.691(9) . 8_555 N B1 B3 1.707(7) . 1_555 N B1 B3 1.707(8) . 8_555 N B1 Li1 2.555(9) . 1_555 N B1 Li1 2.555(9) . 8_555 N B2 B2 1.873(13) . 11_765 N B2 B3 1.835(7) . 1_555 N B2 B3 1.760(8) . 4_765 N B2 B3 1.814(5) . 8_555 N B2 H2 1.205(11) . 1_555 N B2 Li1 2.500(9) . 1_555 N B3 B2 1.760(8) . 4_765 N B3 B2 1.814(5) . 8_555 N B3 B3 1.744(11) . 4_765 N B3 H3 1.202(9) . 1_555 N B3 Li1 2.564(17) . 7_666 N H2 Li1 1.998(11) . 1_555 N H3 Li1 2.054(15) . 7_666 N Li1 H1 2.255(11) . 1_555 N Li1 H1 2.255(11) . 4_665 N Li1 B1 2.555(9) . 1_555 N Li1 B1 2.555(9) . 4_665 N Li1 B2 2.500(9) . 1_555 N Li1 B2 2.500(9) . 4_665 N Li1 B3 2.564(17) . 7_566 N Li1 B3 2.564(17) . 10_656 N Li1 H2 1.998(11) . 1_555 N Li1 H2 1.998(11) . 4_665 N Li1 H3 2.054(15) . 7_566 N Li1 H3 2.054(15) . 10_656 N 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_2 _geom_angle_site_symmetry_3 _geom_angle_publ_flag B1 H1 Li1 89.94400(30) 1_555 . 1_555 N B1 H1 Li1 89.94140(30) 1_555 . 8_555 N Li1 H1 Li1 180.0 1_555 . 8_555 N H1 B1 B2 129.2(5) 1_555 . 1_555 N H1 B1 B3 132.06(22) 1_555 . 1_555 N H1 B1 B3 132.06(22) 1_555 . 8_555 N B2 B1 B2 101.7(4) 1_555 . 8_555 N B2 B1 B3 65.3849(28) 1_555 . 1_555 N B2 B1 B3 64.56(20) 1_555 . 8_555 N B2 B1 B3 64.56(20) 8_555 . 1_555 N B2 B1 B3 65.3870(28) 8_555 . 8_555 N B3 B1 B3 95.9(4) 1_555 . 8_555 N B1 B2 B2 110.9(4) 1_555 . 11_765 N B1 B2 B3 57.718(5) 1_555 . 1_555 N B1 B2 B3 111.4(4) 1_555 . 4_765 N B1 B2 B3 58.14(10) 1_555 . 8_555 N B1 B2 H2 122.8429(18) 1_555 . 1_555 N B1 B2 Li1 72.22(25) 1_555 . 1_555 N B2 B2 B3 99.1(4) 11_765 . 1_555 N B2 B2 B3 59.80(17) 11_765 . 4_765 N B2 B2 B3 57.0(4) 11_765 . 8_555 N B2 B2 H2 118.7(4) 11_765 . 1_555 N B2 B2 Li1 162.4(5) 11_765 . 1_555 N B3 B2 B3 58.0(5) 1_555 . 4_765 N B3 B2 B3 87.9(4) 1_555 . 8_555 N B3 B2 H2 132.7(7) 1_555 . 1_555 N B3 B2 Li1 97.0(4) 1_555 . 1_555 N B3 B2 B3 98.7(5) 4_765 . 8_555 N B3 B2 H2 116.85(33) 4_765 . 1_555 N B3 B2 Li1 136.4(6) 4_765 . 1_555 N B3 B2 H2 135.6(4) 8_555 . 1_555 N B3 B2 Li1 116.9(5) 8_555 . 1_555 N H2 B2 Li1 52.00(26) 1_555 . 1_555 N B1 B3 B2 56.8972(26) 1_555 . 1_555 N B1 B3 B2 115.9(5) 1_555 . 4_765 N B1 B3 B2 57.30(10) 1_555 . 8_555 N B1 B3 B3 111.40(34) 1_555 . 4_765 N B1 B3 H3 118.0(7) 1_555 . 1_555 N B2 B3 B2 106.0(5) 1_555 . 4_765 N B2 B3 B2 91.86(31) 1_555 . 8_555 N B2 B3 B3 58.8(4) 1_555 . 4_765 N B2 B3 H3 132.1237(5) 1_555 . 1_555 N B2 B3 B2 63.2(5) 4_765 . 8_555 N B2 B3 B3 63.14(23) 4_765 . 4_765 N B2 B3 H3 115.5(6) 4_765 . 1_555 N B2 B3 B3 104.9(4) 8_555 . 4_765 N B2 B3 H3 127.3(4) 8_555 . 1_555 N B3 B3 H3 121.31(22) 4_765 . 1_555 N B2 H2 Li1 99.64(26) 1_555 . 1_555 N B3 H3 Li1 100.6(4) 1_555 . 7_666 N H1 Li1 H1 102.7(7) 1_555 . 4_665 N H1 Li1 B2 66.70(26) 1_555 . 1_555 N H1 Li1 B2 87.1(4) 1_555 . 4_665 N H1 Li1 H2 93.6(4) 1_555 . 1_555 N H1 Li1 H2 71.6(4) 1_555 . 4_665 N H1 Li1 H3 169.8(4) 1_555 . 7_566 N H1 Li1 H3 82.27(23) 1_555 . 10_656 N H1 Li1 B2 87.1(4) 4_665 . 1_555 N H1 Li1 B2 66.70(26) 4_665 . 4_665 N H1 Li1 H2 71.6(4) 4_665 . 1_555 N H1 Li1 H2 93.6(4) 4_665 . 4_665 N H1 Li1 H3 82.27(23) 4_665 . 7_566 N H1 Li1 H3 169.8(4) 4_665 . 10_656 N B2 Li1 B2 138.2(8) 1_555 . 4_665 N B2 Li1 H2 28.4(3) 1_555 . 1_555 N B2 Li1 H2 137.4(8) 1_555 . 4_665 N B2 Li1 H3 105.1(4) 1_555 . 7_566 N B2 Li1 H3 103.0(4) 1_555 . 10_656 N B2 Li1 H2 137.4(8) 4_665 . 1_555 N B2 Li1 H2 28.36(11) 4_665 . 4_665 N B2 Li1 H3 103.0(4) 4_665 . 7_566 N B2 Li1 H3 105.1(4) 4_665 . 10_656 N H2 Li1 H2 156.6(12) 1_555 . 4_665 N H2 Li1 H3 79.4(5) 1_555 . 7_566 N H2 Li1 H3 117.3(5) 1_555 . 10_656 N H2 Li1 H3 117.3(5) 4_665 . 7_566 N H2 Li1 H3 79.4(5) 4_665 . 10_656 N H3 Li1 H3 94.3(7) 7_566 . 10_656 N loop_ _atom_type_symbol _atom_type_number_in_cell _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_Cromer_Mann_a1 _atom_type_scat_Cromer_Mann_a2 _atom_type_scat_Cromer_Mann_a3 _atom_type_scat_Cromer_Mann_a4 _atom_type_scat_Cromer_Mann_b1 _atom_type_scat_Cromer_Mann_b2 _atom_type_scat_Cromer_Mann_b3 _atom_type_scat_Cromer_Mann_b4 _atom_type_scat_Cromer_Mann_c _atom_type_scat_source H 30.0 0.000 0.000 0.49300 10.5109 0.32291 26.1257 0.14019 3.14236 0.04081 57.7997 0.00304 International_Tables_Vol_C B 30.0 0.000 0.000 2.05450 23.2185 1.33260 1.02100 1.09790 60.3498 0.70680 0.14030 -0.1932 International_Tables_Vol_C Li 6.0 0.000 0.000 1.12820 3.95460 0.75080 1.05240 0.61750 85.3905 0.46530 168.261 0.03770 International_Tables_Vol_C _diffrn_radiation_probe x-ray _diffrn_radiation_polarisn_ratio 0.5 loop_ _diffrn_radiation_wavelength _diffrn_radiation_wavelength_wt _diffrn_radiation_type _diffrn_radiation_wavelength_id 1.540500 1.000 CuK\a~1~ 1 1.544300 0.500 CuK\a~2~ 2 _diffrn_measurement_device_type Rigaku _diffrn_ambient_temperature 295 _refine_ls_shift/su_max 0.04 _refine_ls_shift/su_mean 0.01 _computing_structure_refinement GSAS _refine_ls_number_parameters 8 _refine_ls_goodness_of_fit_all 1.22 _refine_ls_number_restraints 1 _refine_ls_matrix_type full _pd_proc_ls_prof_R_factor 0.0955 _pd_proc_ls_prof_wR_factor 0.1241 _pd_proc_ls_prof_wR_expected 0.1021 _refine_ls_R_Fsqd_factor 0.18223 _exptl_absorpt_correction_T_min 1.00000 _exptl_absorpt_correction_T_max 1.00000 _gsas_exptl_extinct_corr_T_min 1.00000 _gsas_exptl_extinct_corr_T_max 1.00000 _pd_proc_ls_peak_cutoff 0.01000 _pd_proc_info_datetime 2014-10-15T17:02:57 _pd_calc_method "Rietveld Refinement" _pd_meas_2theta_range_min 5.0 _pd_meas_2theta_range_max 80.0 _pd_meas_2theta_range_inc 0.02 _pd_proc_2theta_range_min 4.98895 _pd_proc_2theta_range_max 79.98895 _pd_proc_2theta_range_inc 0.02 _pd_meas_number_of_points 3751 _pd_proc_number_of_points 3751 _reflns_number_total 212 _reflns_limit_h_min 0 _reflns_limit_h_max 5 _reflns_limit_k_min 0 _reflns_limit_k_max 3 _reflns_limit_l_min 0 _reflns_limit_l_max 12 _reflns_d_resolution_high 1.203 _reflns_d_resolution_low 6.099