A novel perovskite-like Ta-bronze KTa~1+<i>z~</i>O~3~: preparation, stoichiometry, conductivity and crystal structure studies
Arakcheeva, Alla; Chapuis, Gervais; Grinevitch, Vladimir; Shamray, Vladimir; Acta Crystallographica Section B 57 (2001) 157–162; doi:10.1107/S0108768100018917

data_2103618
_publ_section_title
;
 A novel perovskite-like Ta-bronze KTa~1+<i>z~</i>O~3~: preparation,
 stoichiometry, conductivity and crystal structure studies
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              157
_journal_page_last               162
_journal_paper_doi               10.1107/S0108768100018917
_journal_volume                  57
_journal_year                    2001
_chemical_formula_sum            'K0.934 O2.94 Ta'
_chemical_formula_weight         264.5
_space_group_IT_number           221
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-P 4 2 3'
_symmetry_space_group_name_H-M   'P m -3 m'
_cell_angle_alpha                90.000(10)
_cell_angle_beta                 90.000(10)
_cell_angle_gamma                90.000(10)
_cell_formula_units_Z            1
_cell_length_a                   4.0050(4)
_cell_length_b                   4.0050(4)
_cell_length_c                   4.0050(4)
_cell_measurement_pressure       '1 atm'
_cell_measurement_reflns_used    3320
_cell_measurement_temperature    295
_cell_measurement_theta_max      71.04
_cell_measurement_theta_min      5.08
_cell_volume                     64.240(11)
_diffrn_measurement_device       KUMA/Oxford
_diffrn_measurement_device_type  KM4
_diffrn_measurement_method       CCD
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .0252
_diffrn_reflns_av_sigmaI/netI    .0061
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            3320
_diffrn_reflns_theta_max         71.33
_diffrn_reflns_theta_min         5.09
_exptl_absorpt_coefficient_mu    43.966
_exptl_absorpt_correction_T_max  .770
_exptl_absorpt_correction_T_min  .290
_exptl_absorpt_correction_type   'Gaussian integration'
_exptl_crystal_colour            'Black metallic'
_exptl_crystal_density_diffrn    6.835
_exptl_crystal_density_meas      ?
_exptl_crystal_description       Box
_exptl_crystal_F_000             113
_exptl_crystal_size_max          .054
_exptl_crystal_size_mid          .050
_exptl_crystal_size_min          .030
_refine_diff_density_max         .82
_refine_diff_density_min         -.86
_refine_ls_extinction_coef       .014922
_refine_ls_extinction_method     'B-C type 1 Gaussian isotropic'
_refine_ls_goodness_of_fit_obs   3.05
_refine_ls_goodness_of_fit_ref   3.05
_refine_ls_number_parameters     16
_refine_ls_number_reflns         148
_refine_ls_R_factor_all          .0094
_refine_ls_R_factor_gt           .0094
_refine_ls_shift/su_max          .0139
_refine_ls_shift/su_mean         .0073
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=1/\s^2^(F)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_ref         .0060
_reflns_number_observed          148
_reflns_number_total             148
_reflns_observed_criterion       3
_cod_data_source_file            os0066.cif
_cod_data_source_block           I
_cod_depositor_comments
;
 Moving the _atom_site_adp_type, _atom_site_occupancy and
 _atom_site_type_symbol data items into the main _atom_site
 loop.

 Antanas Vaitkus,
 2017-01-10

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      'P m-3m'
_cod_original_formula_sum        'K0.934 O2.94 Ta1'
_cod_database_code               2103618
_cod_database_fobs_code          2103618