Crystal structure of Ti~8~Bi~9~O~0.25~ containing interstitial oxygen atoms
Yamane, Hisanori; Hiraka, Keita; Acta Crystallographica Section E 74 (2018) 1366–1368; doi:10.1107/S205698901801188X

data_2242611
_publ_section_title
;
 Crystal structure of Ti~8~Bi~9~O~0.25~ containing interstitial oxygen
 atoms
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1366
_journal_page_last               1368
_journal_paper_doi               10.1107/S205698901801188X
_journal_volume                  74
_journal_year                    2018
_chemical_formula_iupac          'Ti8 Bi9 O0.25'
_chemical_formula_sum            'Bi9 O0.25 Ti8'
_chemical_formula_weight         2267.94
_chemical_name_common            'titanium bismuth suboxide'
_chemical_name_systematic
;
Titanium bismuth oxide (8/9/0.25)
;
_space_group_crystal_system      tetragonal
_space_group_IT_number           129
_space_group_name_Hall           '-P 4a 2a'
_space_group_name_H-M_alt        'P 4/n m m'
_symmetry_space_group_name_Hall  '-P 4a 2a'
_symmetry_space_group_name_H-M   'P 4/n m m :2'
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.3198(2)
_cell_length_b                   10.3198(2)
_cell_length_c                   7.36840(10)
_cell_measurement_reflns_used    9927
_cell_measurement_temperature    301(2)
_cell_measurement_theta_max      36.3100
_cell_measurement_theta_min      2.7648
_cell_volume                     784.72(2)
_computing_cell_refinement
;
SAINT (Bruker, 2015)
;
_computing_data_collection
;
APEX3 (Bruker, 2015)
;
_computing_data_reduction
;
SAINT (Bruker, 2015)
;
_computing_molecular_graphics
;
<i>VESTA</i> (Momma & Izumi, 2011)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      301(2)
_diffrn_detector_area_resol_mean 7.4074
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\w- and \f-scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0589
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            14767
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         36.320
_diffrn_reflns_theta_min         2.764
_exptl_absorpt_coefficient_mu    104.263
_exptl_absorpt_correction_T_max  0.0752
_exptl_absorpt_correction_T_min  0.0108
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
(<i>SADABS</i>; Krause <i>et al.</i>, 2015)
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    9.598
_exptl_crystal_description       granule
_exptl_crystal_F_000             1850
_exptl_crystal_size_max          0.095
_exptl_crystal_size_mid          0.077
_exptl_crystal_size_min          0.063
_refine_diff_density_max         1.549
_refine_diff_density_min         -1.606
_refine_ls_extinction_coef       0.00132(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
SHELXL2014 (Sheldrick, 2015b)
;
_refine_ls_goodness_of_fit_ref   1.361
_refine_ls_matrix_type           full
_refine_ls_number_parameters     34
_refine_ls_number_reflns         1101
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.361
_refine_ls_R_factor_all          0.0208
_refine_ls_R_factor_gt           0.0201
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+5.5451P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0439
_refine_ls_wR_factor_ref         0.0441
_reflns_number_gt                1079
_reflns_number_total             1101
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            wm5456sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        784.72(3)
_cod_original_formula_sum        'Bi9 Ti8 O0.25'
_cod_database_code               2242611
_shelx_estimated_absorpt_t_min   0.036
_shelx_estimated_absorpt_t_max   0.058
_shelx_hkl_checksum              54126
_shelx_res_checksum              26367
_cod_database_fobs_code 2242611