#------------------------------------------------------------------------------
#$Date: 2016-05-28 04:26:52 +0300 (Sat, 28 May 2016) $
#$Revision: 183115 $
#$URL: svn://www.crystallography.net/cod/cif/2/10/75/2107524.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2107524
loop_
_publ_author_name
'Yoshiasa, Akira'
'Nakatani, Tomotaka'
'Nakatsuka, Akihiko'
'Okube, Maki'
'Sugiyama, Kazumasa'
'Mashimo, Tsutomu'
_publ_section_title
;
 High-temperature single-crystal X-ray diffraction study of tetragonal and
 cubic perovskite-type PbTiO₃ 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           99
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P 4 -2'
_symmetry_space_group_name_H-M   'P 4 m m'
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_formula_units_Z            1
_cell_length_a                   3.9211(5)
_cell_length_b                   3.9211(5)
_cell_length_c                   4.1025(7)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    573.0
_cell_measurement_theta_max      49.3
_cell_measurement_theta_min      45.1
_cell_volume                     63.076(16)
_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      573.0
_diffrn_measured_fraction_theta_full 1.0000
_diffrn_measured_fraction_theta_max 1.0000
_diffrn_measurement_device_type  'Rigaku AFC7R'
_diffrn_measurement_method       ω-2θ
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0762
_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            1165
_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    69.670
_exptl_absorpt_correction_T_max  0.05379
_exptl_absorpt_correction_T_min  0.00966
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    7.981
_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       0.055(7)\\times10^4^
_refine_ls_extinction_method
'isotropic Type I (Becker & Coppens, 1974a and 1974b)'
_refine_ls_goodness_of_fit_ref   1.759
_refine_ls_number_parameters     14
_refine_ls_number_reflns         526
_refine_ls_R_factor_gt           0.0436
_refine_ls_shift/su_max          0.0000016
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/σ²(F)'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_ref         0.0465
_reflns_number_gt                526
_reflns_number_total             614
_reflns_threshold_expression     F_>_3.0_σ(F)
_cod_data_source_file            bp5087sup1.cif
_cod_data_source_block           PbTiO3_573K
_cod_original_cell_volume        63.08(2)
_cod_database_code               2107524
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
-y,x,z
y,-x,z
x,-y,z
-x,y,z
-y,-x,z
y,x,z
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_occupancy
Pb Pb 0.0000 0.0000 0.0000 0.0180(2) Uani d 1.00
Ti Ti 0.5000 0.5000 0.5325(5) 0.0081(5) Uani d 1.00
O O1 0.5000 0.5000 0.096(3) 0.014(2) Uani d 1.00
O O2 0.5000 0.0000 0.596(2) 0.013(3) Uani d 1.00
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Pb 0.019102(4) 0.019102 0.0157(2) 0.0 0.0 0.0
Ti 0.008804(9) 0.008804 0.00663(2) 0.0 0.0 0.0
O1 0.01602(6) 0.01602 0.00952(5) 0.0 0.0 0.0
O2 0.01767(7) 0.00164(4) 0.01843(5) 0.0 0.0 0.0
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Pb Pb2+ -3.3944 10.1111
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.3)
;
Ti Ti4+ 0.2776 0.4457
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.3)
;
O O2- 0.0106 0.0060
;Tokonami (1965) (Acta Cryst. 19, 486),
International Tables for Crystallography (1992, Vol. C, Table 4.2.6.8)
;
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O1 Pb O2 1_555 1_555 1_555 56.78(14) no
O1 Pb O2 1_555 1_555 1_554 63.67(14) no
O1 Ti O2 1_555 1_555 1_555 97.5(3) no
O1 Ti O2 1_556 1_555 1_555 82.5(3) no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Pb O1 1_555 1_555 2.8005(16) no
Pb O2 1_555 1_555 3.133(7) no
Pb O2 1_555 1_554 2.568(6) no
Ti O1 1_555 1_555 1.791(12) no
Ti O1 1_555 1_556 2.312(12) no
Ti O2 1_555 1_555 1.9775(12) no
O1 O2 1_556 1_555 2.836(11) no
O1 O2 1_555 1_555 2.839(11) no

_cod_database_fobs_code 2107524
