data_RuBaNaY2des_publ _pd_block_id 2010-10-29T10:51|RUBANAY2DES|ceak|stadip _audit_creation_method "from EXP file using GSAS2CIF" _audit_creation_date 2010-10-29T10:51 _audit_author_name ceak _audit_update_record ; 2010-10-29T10:51 Initial CIF as created by GSAS2CIF ; _refine_ls_shift/su_max 1.58 _refine_ls_shift/su_mean 0.46 _computing_structure_refinement GSAS _refine_ls_number_parameters 44 _refine_ls_goodness_of_fit_all 1.12 _refine_ls_number_restraints 0 _refine_ls_matrix_type full _pd_phase_name "RuBaNaY twice exchanged, desorbed NOx" _cell_length_a 24.65763(35) _cell_length_b 24.65763 _cell_length_c 24.65763 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _cell_volume 14991.8(6) _symmetry_cell_setting cubic _symmetry_space_group_name_H-M "F d -3 m" 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 O O1 0.17183(29) 0.17183(29) 0.9684(4) 1.0 Uiso 0.015(4) 96 O O2 0.17658(32) 0.17658(32) 0.3244(4) 1.0 Uiso 0.015(4) 96 O O3 0.25167(29) 0.25167(29) 0.14025(28) 1.0 Uiso 0.016(4) 96 O O4 0.10669(27) -0.10669(27) 0.0 1.0 Uiso 0.017(4) 96 Si T1 0.94588(20) 0.12415(14) 0.03427(18) 1.0 Uiso 0.0164(10) 192 Ba sii 0.25615(17) 0.25615(17) 0.25615(17) 0.2873(29) Uiso 0.025(4) 32 Ba SI' 0.08043(30) 0.08043(30) 0.08043(30) 0.209(4) Uiso 0.021(7) 32 Na SIIIna 0.375 0.375 0.620(11) 0.0411(33) Uiso 0.10(10) 48 Na sv 0.5 0.5 0.5 0.063(5) Uiso 0.03(7) 16 O ow5b 0.288(9) 0.288(9) 0.431(11) 0.023(5) Uiso 0.08(12) 96 Ru ru 0.125 0.125 0.125 0.158(10) Uiso 0.024(24) 8 O ow2 0.299(8) 0.299(8) 0.203(11) 0.0532(33) Uiso 0.01(12) 96 O ow5a 0.315(8) 0.185(8) 0.5 0.021(5) Uiso 0.04(12) 96 O ow53 0.193(9) 0.193(9) 0.429(13) 0.0362(16) Uiso 0.01(11) 96 Na sii 0.2321 0.2321 0.2321 0.064(10) Uiso 0.025(2) 32 Ba sii'ba 0.18384(20) 0.18384(20) 0.18384(20) 0.213(4) Uiso 0.024(7) 32 # If you change Z, be sure to change all 3 of the following _chemical_formula_sum "Ba0.12 Na0.03 O2.05 Ru0.01 Si" _chemical_formula_weight 78.35 _cell_formula_units_Z 192 _pd_spec_shape 'cylinder' 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 O 393.179 0.000 0.000 3.04850 13.2771 2.28680 5.70110 1.54630 0.32390 0.86700 32.9089 0.25080 International_Tables_Vol_C Si 192.0 0.000 0.000 6.29150 2.43860 3.03530 32.3337 1.98910 0.67850 1.54100 81.6937 1.14070 International_Tables_Vol_C Ba 22.696 0.000 0.000 20.3361 3.21600 19.2970 0.27560 10.8880 20.2073 2.69590 167.202 2.77310 International_Tables_Vol_C Na 5.015 0.000 0.000 4.76260 3.28500 3.17360 8.84220 1.26740 0.31360 1.11280 129.424 0.67600 International_Tables_Vol_C Ru 1.261 0.000 0.000 19.2674 0.80852 12.9182 8.43467 4.86337 24.7997 1.56756 94.2928 5.37874 International_Tables_Vol_C _diffrn_radiation_probe x-ray _diffrn_radiation_polarisn_ratio 0.0 _diffrn_radiation_wavelength 1.5405 _diffrn_radiation_type K\a~1~ _pd_proc_ls_prof_R_factor 0.0541 _pd_proc_ls_prof_wR_factor 0.0734 _pd_proc_ls_prof_wR_expected 0.0470 _refine_ls_R_Fsqd_factor 0.1381 _pd_proc_ls_background_function ; GSAS Background function number 1 with 14 terms. Shifted Chebyshev function of 1st kind 1: 385.262 2: 14.2568 3: 51.0998 4: -5.77364 5: -7.98781 6: -11.4836 7: 19.0672 8: -2.09894 9: -7.41599 10: 4.18809 11: 1.40877 12: -2.67116 13: 2.33964 14: -1.58334 ; _exptl_absorpt_process_details ; GSAS Absorption/surface roughness correction: function number 0 Debye-Scherrer absorption correction Term (= MU.r/wave) = 3.5000 Correction is calculated and not refined. ; _pd_proc_ls_profile_function ; CW Profile function number 3 with 19 terms Pseudovoigt profile coefficients as parameterized in P. Thompson, D.E. Cox & J.B. Hastings (1987). J. Appl. Cryst.,20,79-83. Asymmetry correction of L.W. Finger, D.E. Cox & A. P. Jephcoat (1994). J. Appl. Cryst.,27,892-900. #1(GU) = 258.217 #2(GV) = -11.888 #3(GW) = 11.086 #4(GP) = 0.146 #5(LX) = 3.315 #6(LY) = 17.523 #7(S/L) = 0.0263 #8(H/L) = 0.0267 #9(trns) = 0.00 #10(shft)= 0.0000 #11(stec)= 0.00 #12(ptec)= 0.00 #13(sfec)= 0.00 #14(L11) = 0.000 #15(L22) = 0.000 #16(L33) = 0.000 #17(L12) = 0.000 #18(L13) = 0.000 #19(L23) = 0.000 Peak tails are ignored where the intensity is below 0.0010 times the peak Aniso. broadening axis 0.0 0.0 1.0 ; _pd_proc_ls_peak_cutoff 0.00100 _pd_proc_info_datetime 2010-10-29T10:51:07 _pd_calc_method "Rietveld Refinement" _pd_meas_2theta_range_min 3.01 _pd_meas_2theta_range_max 90.0 _pd_meas_2theta_range_inc 0.01 _pd_proc_2theta_range_min 3.00982 _pd_proc_2theta_range_max 89.99982 _pd_proc_2theta_range_inc 0.01 _reflns_number_total 328 _reflns_limit_h_min 1 _reflns_limit_h_max 23 _reflns_limit_k_min 0 _reflns_limit_k_max 16 _reflns_limit_l_min 0 _reflns_limit_l_max 13 _reflns_d_resolution_high 1.090 _reflns_d_resolution_low 14.236 #--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--#