Refinement of hexagonal BaTiO~3~
Akimoto, J.; Gotoh, Y.; Oosawa, Y.; Acta Crystallographica Section C 50 (1994) 160–161; doi:10.1107/S0108270193008637

data_2009488
_publ_contact_author
;
    Dr. J. Akimoto
    National Institute of Materials and Chemical Research
    Higashi, Tsukuba
    Ibaraki 305
    Japan
;
_publ_section_title
;
 Refinement of hexagonal BaTiO~3~
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              160
_journal_page_last               161
_journal_paper_doi               10.1107/S0108270193008637
_journal_volume                  50
_journal_year                    1994
_chemical_formula_analytical     'Ba1.0 Ti1.0 O3'
_chemical_formula_structural     'Ba Ti O3'
_chemical_formula_sum            'Ba O3 Ti'
_chemical_formula_weight         233.2
_space_group_IT_number           194
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-P 6c 2c'
_symmetry_space_group_name_H-M   'P 63/m m c'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   5.7238(7)
_cell_length_b                   5.7238(7)
_cell_length_c                   13.9649(7)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296
_cell_measurement_theta_max      35
_cell_measurement_theta_min      25
_cell_volume                     396.22(7)
_computing_cell_refinement       'Rigaku AFC software'
_computing_data_collection       'Rigaku AFC software'
_computing_molecular_graphics
'STRUPLO90 (Fischer, le Lirzin, Kassner & R\"udinger, 1991)'
_computing_structure_refinement  'RFINE2 (Finger, 1969)'
_diffrn_ambient_temperature      296
_diffrn_measurement_device       'Rigaku AFC-5S diffractometer'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  XX?
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1280
_diffrn_reflns_theta_max         45
_diffrn_reflns_theta_min         2
_diffrn_standards_decay_%        0.98
_diffrn_standards_interval_count 50
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    17.57
_exptl_absorpt_correction_T_max  0.428
_exptl_absorpt_correction_T_min  0.257
_exptl_absorpt_correction_type
'integration from crystal shape (ACACA; Wuensch & Prewitt, 1965)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    5.865
_exptl_crystal_description       plate
_exptl_crystal_F_000             612
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.088
_exptl_crystal_size_min          0.051
_refine_diff_density_max         3.7
_refine_diff_density_min         -6.8
_refine_ls_extinction_coef       'g = 0.96(3)x10^-4^'
_refine_ls_extinction_method     'Coppens & Hamilton (1970)'
_refine_ls_goodness_of_fit_obs   XX?
_refine_ls_matrix_type           full
_refine_ls_number_parameters     22
_refine_ls_number_reflns         591
_refine_ls_R_factor_all          0.043
_refine_ls_R_factor_obs          0.037
_refine_ls_shift/esd_max         0.0005
_refine_ls_shift/esd_mean        0.00
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      'sigma, w = 1/\s^2^(F)'
_refine_ls_wR_factor_all         0.036
_refine_ls_wR_factor_obs         0.036
_reflns_number_observed          591
_reflns_number_total             676
_reflns_observed_criterion       F>3\s(F)
_cod_data_source_file            oh1053.cif
_cod_data_source_block           BaTiO3
_cod_original_cell_volume        396.22(9)
_cod_database_code               2009488