High-temperature single-crystal X-ray diffraction study of tetragonal and cubic perovskite-type PbTiO~3~ phases
Yoshiasa, Akira; Nakatani, Tomotaka; Nakatsuka, Akihiko; Okube, Maki; Sugiyama, Kazumasa; Mashimo, Tsutomu; Acta Crystallographica Section B 72 (2016) 381–388; doi:10.1107/S2052520616005114

data_2107532
_publ_section_title
;
 High-temperature single-crystal X-ray diffraction study of tetragonal and
 cubic perovskite-type PbTiO~3~ phases
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              381
_journal_page_last               388
_journal_paper_doi               10.1107/S2052520616005114
_journal_volume                  72
_journal_year                    2016
_chemical_formula_sum            'O3 Pb Ti'
_chemical_formula_weight         303.0552
_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                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_formula_units_Z            1
_cell_length_a                   3.9674(8)
_cell_length_b                   3.9674(8)
_cell_length_c                   3.9674(8)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    823.0
_cell_measurement_theta_max      49.3
_cell_measurement_theta_min      45.1
_cell_volume                     62.45(2)
_computing_cell_refinement
'WinAFC Version 1.03 (Rigaku Corporation, 1999)'
_computing_data_collection
'WinAFC Version 1.03 (Rigaku Corporation, 1999)'
_computing_data_reduction        'RADY (Sasaki, 1987)'
_computing_molecular_graphics    'ATOMS for Windows (Dowty, 2000)'
_computing_structure_refinement  'RADY (Sasaki, 1987)'
_diffrn_ambient_temperature      823.0
_diffrn_measured_fraction_theta_full 1.0000
_diffrn_measured_fraction_theta_max 1.0000
_diffrn_measurement_device_type  'Rigaku AFC7R'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0631
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            590
_diffrn_reflns_theta_full        60.00
_diffrn_reflns_theta_max         60.00
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    70.373
_exptl_absorpt_correction_T_max  0.04322
_exptl_absorpt_correction_T_min  0.00958
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    8.061
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       sphere
_exptl_crystal_F_000             128
_exptl_crystal_size_rad          0.14
_refine_ls_extinction_coef       0.54(10)\\times10^4^
_refine_ls_extinction_method
'isotropic Type I (Becker & Coppens, 1974a and 1974b)'
_refine_ls_goodness_of_fit_ref   1.5741
_refine_ls_number_parameters     6
_refine_ls_number_reflns         58
_refine_ls_R_factor_gt           0.0394
_refine_ls_shift/su_max          0.00000557
_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         0.0335
_reflns_number_gt                58
_reflns_number_total             129
_reflns_threshold_expression     F_>_3.0_\s(F)
_cod_data_source_file            bp5087sup1.cif
_cod_data_source_block           PbTiO3_823K
_cod_original_cell_volume        62.45(4)
_cod_database_code               2107532
_cod_database_fobs_code 2107532