Structural Analysis, Characterization, and First-Principles Calculations of Bismuth Tellurium Oxides, Bi6Te2O15
Kim, Sun Woo; Chang, Hong Young; Crystals 14 (2023) 23–; doi:10.3390/cryst14010023

data_1570706
_publ_section_title
;
 Structural Analysis, Characterization, and First-Principles Calculations
 of Bismuth Tellurium Oxides, Bi6Te2O15
;
_journal_issue                   1
_journal_name_full               Crystals
_journal_page_first              23
_journal_paper_doi               10.3390/cryst14010023
_journal_volume                  14
_journal_year                    2023
_chemical_formula_sum            'Bi6 O15 Te2'
_chemical_formula_weight         1749.08
_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.5831(12)
_cell_length_b                   22.694(3)
_cell_length_c                   5.3843(6)
_cell_measurement_reflns_used    2778
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      33.16
_cell_measurement_theta_min      3.59
_cell_volume                     1293.2(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  SHELXL-2014/7
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.969
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_device_type  'Bruker APEX'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0384
_diffrn_reflns_av_unetI/netI     0.0260
_diffrn_reflns_Laue_measured_fraction_full 0.969
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            7178
_diffrn_reflns_point_group_measured_fraction_full 0.969
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         1.795
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    85.869
_exptl_absorpt_correction_T_max  0.13931
_exptl_absorpt_correction_T_min  0.02840
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'Bruker SAINT (SADABS)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    8.984
_exptl_crystal_description       lathe
_exptl_crystal_F_000             2888
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.030
_refine_diff_density_max         2.415
_refine_diff_density_min         -1.457
_refine_diff_density_rms         0.326
_refine_ls_extinction_coef       0.00196(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     110
_refine_ls_number_reflns         1316
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.079
_refine_ls_R_factor_all          0.0475
_refine_ls_R_factor_gt           0.0364
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0200P)^2^+44.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0744
_refine_ls_wR_factor_ref         0.0791
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1038
_reflns_number_total             1316
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            Bi6Te2O15_Pnma.cif
_cod_data_source_block           Bi6Te2O15_Pnma
_cod_database_code               1570706
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.027
_shelx_estimated_absorpt_t_max   0.183
_shelx_res_checksum              86579
_shelx_hkl_checksum              45432