Electron density and atomic displacements in KTaO~3~
Zhurova, Elizabeth A.; Ivanov, Yury; Zavodnik, Valery; Tsirelson, Vladimir; Acta Crystallographica Section B 56 (2000) 594–600; doi:10.1107/S0108768100003906

data_2102087
_publ_section_title
;
 Electron density and atomic displacements in KTaO~3~
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              594
_journal_page_last               600
_journal_paper_doi               10.1107/S0108768100003906
_journal_volume                  56
_journal_year                    2000
_chemical_formula_sum            'K O3 Ta'
_chemical_formula_weight         268.05
_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'
_atom_type_scat_source
; calculated in MOLDOS97 using atomic wave functions from Clementi & Roetti
(1974) and McLean & McLean (1981)
;
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                90.000
_cell_formula_units_Z            1
_cell_length_a                   3.9883(2)
_cell_length_b                   3.9883(2)
_cell_length_c                   3.9883(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298
_cell_measurement_theta_max      45
_cell_measurement_theta_min      30
_cell_volume                     63.440(6)
_computing_data_reduction        'Zucker et al. (1983)'
_computing_structure_refinement  'Protas, J.(1997)'
_computing_structure_solution    'Zucker et al. (1983)'
_diffrn_measurement_device       'Enraf Nonius CAD-4'
_diffrn_measurement_method       omega/2theta
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71069
_diffrn_reflns_av_R_equivalents  .0200
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       5
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2183
_diffrn_reflns_theta_max         64.50
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    44.68
_exptl_absorpt_correction_type   sphere
_exptl_absorpt_process_details   'Zucker et al. (1983)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    7.016
_exptl_crystal_description       sphere
_exptl_crystal_size_max          .112
_exptl_crystal_size_mid          .112
_exptl_crystal_size_min          .112
_exptl_crystal_size_rad          .0560(10)
_refine_diff_density_max         .1
_refine_diff_density_min         -.1
_refine_ls_extinction_coef       .02085
_refine_ls_extinction_method     'Becker-Coppens type 2'
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    none
_refine_ls_number_parameters     28
_refine_ls_number_reflns         148
_refine_ls_R_factor_gt           .0043
_refine_ls_shift/su_max          .0000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=1/(s**2+0.00002F**2)
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .0053
_reflns_number_gt                148
_reflns_number_total             148
_reflns_threshold_expression     F>3\s(F)
_cod_data_source_file            br0094.cif
_cod_data_source_block           KTaO3
_cod_original_cell_volume        63.440
_cod_original_sg_symbol_H-M      Pm-3m
_cod_database_code               2102087