data_4000094 _journal_name_full 'Chemistry of Materials' _journal_year 2001 _chemical_formula_sum 'Na0.80 O7.60 Si2.40 Sr0.80 Ti' _chemical_formula_weight 325.40 _symmetry_cell_setting Orthorhombic _symmetry_space_group_name_H-M 'Cmmm' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, z' 'x, -y, z' 'x, y, -z' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, z' 'x+1/2, -y+1/2, z' 'x+1/2, y+1/2, -z' '-x, -y, -z' 'x, -y, -z' '-x, y, -z' '-x, -y, z' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, -z' '-x+1/2, y+1/2, -z' '-x+1/2, -y+1/2, z' _cell_length_a 23.190(5) _cell_length_b 7.2259(13) _cell_length_c 6.9699(13) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 1167.9(4) _cell_formula_units_Z 5 _cell_measurement_temperature 293(2) _exptl_crystal_colour colorless _exptl_crystal_size_max 0.10 _exptl_crystal_size_mid 0.01 _exptl_crystal_size_min 0.01 _exptl_crystal_density_diffrn 2.313 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 778 _exptl_absorpt_coefficient_mu 5.781 _exptl_absorpt_correction_T_min 0.5956 _exptl_absorpt_correction_T_max 0.9445 _diffrn_ambient_temperature 293(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 'Nonius KappaCCD area detector' _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 1016 _diffrn_reflns_av_R_equivalents 0.0936 _diffrn_reflns_av_sigmaI/netI 0.0971 _diffrn_reflns_limit_h_min -26 _diffrn_reflns_limit_h_max 27 _diffrn_reflns_limit_k_min -8 _diffrn_reflns_limit_k_max 8 _diffrn_reflns_limit_l_min -8 _diffrn_reflns_limit_l_max 8 _diffrn_reflns_theta_min 4.16 _diffrn_reflns_theta_max 24.98 _reflns_number_total 611 _reflns_number_gt 440 _reflns_threshold_expression >2sigma(I) _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^)+(0.0580P)^2^+12.5467P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 611 _refine_ls_number_parameters 78 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.1111 _refine_ls_R_factor_gt 0.0728 _refine_ls_wR_factor_ref 0.1876 _refine_ls_wR_factor_gt 0.1692 _refine_ls_goodness_of_fit_ref 1.168 _refine_ls_restrained_S_all 1.168 _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 Ti1 Ti 0.2500 0.2500 0.0000 0.0314(9) Uani 1 4 d S . . Ti2 Ti 0.0000 0.5000 0.034(6) 0.041(11) Uani 0.25 4 d SP . . Si1 Si 0.16237(16) 0.0000 0.2702(5) 0.0276(9) Uani 1 2 d S . . Si2 Si 0.0639(3) 0.0951(9) 0.0000 0.0279(15) Uani 0.50 2 d SP . . O1 O 0.1544(6) 0.0000 0.5000 0.038(3) Uani 1 4 d S . . O2 O 0.0966(4) 0.0000 0.1888(13) 0.050(3) Uani 1 2 d S . . O3 O 0.1936(3) 0.1859(8) 0.2019(9) 0.0371(16) Uani 1 1 d . . . O4 O 0.2198(5) 0.5000 0.0000 0.031(3) Uani 1 4 d S . . O5 O 0.0000 0.0000 0.0000 0.030(4) Uani 1 8 d S . . O6 O 0.0616(9) 0.315(3) 0.0000 0.061(6) Uani 0.50 2 d SP . . O7 O 0.0000 0.5000 0.277(6) 0.037(12) Uani 0.25 4 d SP . . Sr1 Sr 0.36337(12) 0.0000 0.2372(4) 0.0409(8) Uani 0.50 2 d SP . . Na1 Na 0.2500 0.2500 0.5000 0.044(8) Uani 0.25 4 d SP . . O1W O 0.2991(12) 0.0000 0.5000 0.139(9) Uani 1 4 d S . . O3W O 0.4324(12) 0.194(3) 0.5000 0.101(10) Uani 0.50 2 d SP . . O4W O 0.0000 0.0000 0.5000 0.10(6) Uiso 0.16 8 d SP . . 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 Ti1 0.0344(19) 0.0297(17) 0.0301(17) 0.000 0.000 -0.0054(15) Ti2 0.027(6) 0.038(6) 0.06(3) 0.000 0.000 0.000 Si1 0.0347(19) 0.0208(16) 0.0274(18) 0.000 0.0017(15) 0.000 Si2 0.031(4) 0.020(3) 0.033(4) 0.000 0.000 0.003(3) O1 0.046(9) 0.031(7) 0.037(7) 0.000 0.000 0.000 O2 0.046(6) 0.065(6) 0.038(5) 0.000 -0.001(4) 0.000 O3 0.053(4) 0.019(3) 0.039(3) 0.000(3) 0.014(3) -0.004(3) O4 0.041(8) 0.017(6) 0.036(7) 0.000 0.000 0.000 O5 0.032(10) 0.029(9) 0.029(9) 0.000 0.000 0.000 O6 0.049(14) 0.030(10) 0.105(18) 0.000 0.000 0.037(9) O7 0.05(3) 0.03(3) 0.02(3) 0.000 0.000 0.000 Sr1 0.0425(16) 0.0231(12) 0.0571(19) 0.000 -0.0093(13) 0.000 Na1 0.054(19) 0.07(2) 0.011(12) 0.000 0.000 -0.030(17) O1W 0.11(2) 0.111(19) 0.19(3) 0.000 0.000 0.000 O3W 0.09(2) 0.035(12) 0.18(3) 0.000 0.000 0.014(13) _journal_name_full 'Chemistry of Materials' _journal_year 2001 _chemical_formula_sum 'H8 K2 O12.2 Te4' _chemical_formula_weight 790.20 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P 1' _symmetry_space_group_name_Hall 'P 1' _symmetry_Int_Tables_number 1 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' _cell_length_a 7.5046(5) _cell_length_b 10.7097(8) _cell_length_c 10.7159(8) _cell_angle_alpha 60.8490(10) _cell_angle_beta 69.9180(10) _cell_angle_gamma 85.9680(10) _cell_volume 701.49(9) _cell_formula_units_Z 2 _cell_measurement_temperature 293.0(2) _exptl_crystal_density_diffrn 3.81 _exptl_crystal_density_method 'not measured' _exptl_crystal_size_max 0.05 _exptl_crystal_size_mid 0.25 _exptl_crystal_size_min 0.30 _exptl_crystal_F_000 716 _exptl_absorpt_coefficient_mu 8.886 _diffrn_ambient_temperature 293.0(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_monochromator graphite _diffrn_reflns_number 4283 _diffrn_reflns_av_R_equivalents 0.035 _diffrn_reflns_av_unetI/netI 0.019 _diffrn_reflns_limit_h_min -9 _diffrn_reflns_limit_h_max 6 _diffrn_reflns_limit_k_min -13 _diffrn_reflns_limit_k_max 12 _diffrn_reflns_limit_l_min -13 _diffrn_reflns_limit_l_max 9 _diffrn_reflns_theta_min 2.19 _diffrn_reflns_theta_max 27.48 _diffrn_reflns_theta_full 27.48 _diffrn_measured_fraction_theta_full 0.93 _diffrn_measured_fraction_theta_max 0.93 _reflns_number_total 3540 _reflns_number_gt 3491 _reflns_threshold_expression >2sigma(I) _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^)+(0.0671P)^2^+2.0015P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method SHELXL _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_extinction_coef 0.0040(3) _refine_ls_number_reflns 3540 _refine_ls_number_parameters 344 _refine_ls_number_restraints 3 _refine_ls_R_factor_all 0.0316 _refine_ls_R_factor_gt 0.0313 _refine_ls_wR_factor_ref 0.0859 _refine_ls_wR_factor_gt 0.0856 _refine_ls_goodness_of_fit_ref 1.073 _refine_ls_restrained_S_all 1.072 _refine_ls_shift/su_max 0.004 _refine_ls_shift/su_mean 0.001 _refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack 0.56(4) _refine_diff_density_max 1.697 _refine_diff_density_min -1.555 _refine_diff_density_rms 0.284 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source O O 0.0106 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Te Te -0.5308 1.6751 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 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 Te1 Te 0.53829(10) 0.84045(7) 0.81729(7) 0.01693(19) Uani 1 1 d . . . Te2 Te 0.50156(10) 0.52144(8) 0.80781(9) 0.01812(19) Uani 1 1 d . . . Te3 Te 0.46468(10) 0.82307(8) 0.48946(8) 0.01745(18) Uani 1 1 d . . . Te4 Te 0.49029(10) 0.80979(8) 0.16778(8) 0.01788(19) Uani 1 1 d . . . Te5 Te 0.45501(10) 0.48044(8) 0.19661(9) 0.01793(19) Uani 1 1 d . . . Te6 Te 0.50093(10) 1.17882(9) 0.51519(9) 0.01800(18) Uani 1 1 d . . . Te7 Te 0.47173(10) 1.18742(8) 0.84096(8) 0.01778(19) Uani 1 1 d . . . Te8 Te 0.46026(10) 1.16005(7) 0.18367(7) 0.01656(19) Uani 1 1 d . . . K1 K 0.2069(4) 0.4741(3) 0.5760(3) 0.0265(5) Uani 1 1 d . . . K2 K 0.8281(4) 0.5305(3) 0.3849(4) 0.0413(7) Uani 1 1 d . . . K3 K 0.0138(5) 0.6268(4) 0.9095(5) 0.0605(11) Uani 1 1 d . . . K4 K 0.9729(4) 1.0755(4) 0.8580(4) 0.0459(8) Uani 1 1 d . . . O1 O 0.3812(11) 0.6694(9) 0.8902(10) 0.0235(17) Uani 1 1 d . . . O2 O 0.4005(10) 0.9566(8) 0.6902(9) 0.0216(16) Uani 1 1 d . . . O3 O 0.3861(10) 0.8655(9) 0.9836(9) 0.0207(16) Uani 1 1 d . . . O4 O 0.3078(11) 0.3812(9) 0.9710(9) 0.0250(18) Uani 1 1 d . . . O5 O 0.3617(11) 0.6103(9) 0.6760(9) 0.0232(17) Uani 1 1 d . . . O6 O 0.5758(12) 0.3830(9) 0.7150(9) 0.0271(19) Uani 1 1 d . . . O7 O 0.6669(11) 0.8102(9) 0.5505(9) 0.0226(17) Uani 1 1 d . . . O8 O 0.5565(13) 0.7350(9) 0.3637(9) 0.028(2) Uani 1 1 d . . . O9 O 0.6046(11) 1.0259(9) 0.2941(9) 0.0231(16) Uani 1 1 d . . . O10 O 0.3024(11) 0.9061(9) 0.2358(10) 0.0251(18) Uani 1 1 d . . . O11 O 0.3389(12) 0.6304(9) 0.2647(9) 0.0267(18) Uani 1 1 d . . . O12 O 0.6524(11) 0.6193(9) 0.0483(10) 0.0265(19) Uani 1 1 d . . . O13 O 0.5445(13) 0.4029(10) 0.3623(10) 0.0284(19) Uani 1 1 d . . . O14 O 0.6077(11) 0.3255(8) 0.1330(10) 0.0253(18) Uani 1 1 d . . . O15 O 0.3128(11) 1.1637(9) 0.4436(10) 0.0239(17) Uani 1 1 d . . . O16 O 0.3546(11) 1.2209(9) 0.6695(9) 0.0242(18) Uani 1 1 d . . . O17 O 0.6704(11) 1.1137(9) 0.7503(9) 0.0229(17) Uani 1 1 d . . . O18 O 0.6083(11) 1.1621(10) -0.0048(9) 0.0258(18) Uani 1 1 d . . . O19 O -0.0135(15) 0.3516(14) 0.8788(12) 0.036(3) Uani 0.8 1 d P . . O20 O 1.0000(14) 1.2933(11) 0.5357(12) 0.024(2) Uani 0.8 1 d P . . O21 O 0.9907(15) 0.6883(11) 0.4790(14) 0.038(4) Uani 0.8 1 d P . . O22 O 0.9969(14) 0.7644(14) 0.0934(13) 0.039(3) Uani 0.8 1 d P . . O23 O -0.040(2) 0.3507(18) 1.2056(13) 0.058(4) Uani 0.8 1 d P . . O24 O 0.0244(14) 0.9070(12) 0.7083(14) 0.039(3) Uani 0.8 1 d P . . O25 O 0.9941(17) 1.0170(17) 1.1297(15) 0.048(4) Uani 0.8 1 d P . . O26 O 0.9453(17) 1.0336(14) 0.4381(15) 0.045(3) Uani 0.8 1 d P . . 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 Te1 0.0195(3) 0.0158(4) 0.0147(4) -0.0067(3) -0.0067(3) 0.0039(3) Te2 0.0237(3) 0.0147(4) 0.0146(4) -0.0055(3) -0.0082(3) 0.0033(3) Te3 0.0222(4) 0.0158(4) 0.0154(4) -0.0072(3) -0.0091(3) 0.0047(3) Te4 0.0233(4) 0.0138(4) 0.0155(4) -0.0066(3) -0.0070(3) 0.0039(3) Te5 0.0227(4) 0.0134(4) 0.0150(4) -0.0048(3) -0.0071(3) 0.0018(3) Te6 0.0221(4) 0.0159(4) 0.0166(4) -0.0080(3) -0.0080(3) 0.0048(3) Te7 0.0214(4) 0.0148(4) 0.0151(4) -0.0067(3) -0.0056(3) 0.0039(3) Te8 0.0203(3) 0.0141(4) 0.0144(4) -0.0061(3) -0.0069(3) 0.0037(3) K1 0.0344(13) 0.0212(12) 0.0238(11) -0.0093(9) -0.0131(9) 0.0046(9) K2 0.0420(16) 0.0333(15) 0.0453(17) -0.0125(13) -0.0231(13) 0.0076(12) K3 0.0285(16) 0.061(2) 0.070(2) -0.0256(19) -0.0052(15) 0.0100(14) K4 0.0389(16) 0.055(2) 0.0342(15) -0.0102(14) -0.0172(12) -0.0068(13) O1 0.030(4) 0.014(4) 0.023(4) -0.009(3) -0.005(3) -0.002(3) O2 0.027(4) 0.013(4) 0.022(4) -0.002(3) -0.016(3) 0.004(3) O3 0.022(4) 0.023(4) 0.017(4) -0.011(3) -0.005(3) 0.005(3) O4 0.031(4) 0.016(4) 0.017(4) -0.004(3) -0.002(3) -0.003(3) O5 0.035(4) 0.015(4) 0.019(4) -0.005(3) -0.015(3) 0.001(3) O6 0.041(5) 0.014(4) 0.019(4) -0.007(3) -0.003(3) -0.002(3) O7 0.027(4) 0.022(4) 0.020(4) -0.007(3) -0.015(3) 0.005(3) O8 0.047(5) 0.028(5) 0.019(4) -0.016(4) -0.019(4) 0.020(4) O9 0.026(4) 0.017(4) 0.020(4) -0.003(3) -0.011(3) 0.005(3) O10 0.026(4) 0.019(4) 0.028(4) -0.011(3) -0.008(3) 0.007(3) O11 0.034(4) 0.020(4) 0.016(4) -0.006(3) -0.002(3) 0.001(3) O12 0.027(4) 0.018(4) 0.023(4) -0.007(3) -0.001(3) 0.002(3) O13 0.051(5) 0.020(4) 0.023(4) -0.009(3) -0.024(4) 0.000(4) O14 0.024(4) 0.017(4) 0.027(4) -0.008(3) -0.002(3) -0.005(3) O15 0.022(4) 0.020(4) 0.027(4) -0.008(3) -0.011(3) 0.003(3) O16 0.031(4) 0.024(4) 0.022(4) -0.012(3) -0.014(3) 0.013(3) O17 0.031(4) 0.021(4) 0.020(4) -0.014(3) -0.009(3) 0.007(3) O18 0.027(4) 0.034(5) 0.025(4) -0.021(4) -0.009(3) 0.012(3) O19 0.026(6) 0.045(7) 0.014(5) -0.003(5) 0.000(4) -0.009(5) O20 0.023(5) 0.012(5) 0.027(5) -0.001(4) -0.014(4) 0.007(4) O21 0.017(5) 0.014(5) 0.045(7) -0.001(5) 0.008(5) 0.010(4) O22 0.022(5) 0.054(8) 0.027(5) -0.012(5) -0.004(4) -0.003(5) O23 0.054(8) 0.100(12) 0.016(5) -0.034(7) -0.003(5) 0.024(8) O24 0.013(4) 0.037(6) 0.055(7) -0.018(5) -0.005(4) 0.000(4) O25 0.030(6) 0.072(10) 0.042(7) -0.025(7) -0.019(5) 0.014(6) O26 0.047(7) 0.040(7) 0.048(7) -0.012(6) -0.028(6) -0.002(5)