Polar orientation and extension in a novel crystallographic model for PbTiO3-based perovskites explaining the experimental ferroelectric thermal anomalies
Estrada, Flávia Regina; Moreno-Gobbi, Ariel; Damjanovic, Dragan; Garcia, Ducinei; Journal of Applied Crystallography 57 (2024) 808–817; doi:10.1107/S1600576724003686

data_2300743
_publ_section_title
;
 Polar orientation and extension in a novel crystallographic model for
 PbTiO3-based perovskites explaining the experimental ferroelectric
 thermal anomalies
;
_journal_issue                   3
_journal_name_full               'Journal of Applied Crystallography'
_journal_page_first              808
_journal_page_last               817
_journal_paper_doi               10.1107/S1600576724003686
_journal_volume                  57
_journal_year                    2024
_chemical_formula_analytical     'Ca0.45 O3 Pb0.55 Ti'
_chemical_formula_moiety         'O12 Pb2.20 Ti4, 1.8(Ca)'
_chemical_formula_sum            'Ca0.45 O3 Pb0.55 Ti'
_chemical_formula_weight         227.89
_chemical_name_common            Perovskite
_chemical_name_systematic        'Lead Calcium Titanate'
_space_group_IT_number           33
_space_group_name_Hall           'P 2c -2n'
_space_group_name_H-M_alt        'P n a 21'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_audit_creation_date             2023-09-08T09:25
_audit_creation_method           'created in GSAS-II'
_audit_update_record
'2023-09-08T09:25  Initial software-generated CIF'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.777666(14)
_cell_length_b                   5.518537(14)
_cell_length_c                   5.527827(17)
_cell_measurement_temperature    300
_cell_volume                     237.2617(10)
_computing_molecular_graphics    'EXPO (Altomre et al. 2018)'
_computing_publication_material  'GSASII (Toby 2013)'
_computing_structure_refinement
'GSAS-II (Toby & Von Dreele, J. Appl. Cryst. 46, 544-549, 2013)'
_computing_structure_solution    'EXPO (Altomre et al. 2018)'
_diffrn_ambient_pressure         100
_diffrn_ambient_temperature      300
_diffrn_detector_type            'Mythen 24k'
_diffrn_measurement_device_type
'3-circle heavy-duty diffractometer from Newport - model N3050-P1'
_diffrn_radiation_monochromator  DCM
_diffrn_radiation_polarisn_ratio 0.9000
_diffrn_radiation_probe          x-ray
_diffrn_radiation_wavelength     1.03211
_diffrn_source                   Synchrotron
_exptl_crystal_density_diffrn    6.3799
_pd_calc_method                  'Rietveld Refinement'
_pd_meas_2theta_range_inc        0.00400
_pd_meas_2theta_range_max        88.31600
_pd_meas_2theta_range_min        0.00000
_pd_meas_number_of_points        22080
_pd_phase_name                   'Pb Ca Ti O3'
_pd_proc_info_datetime           2023-09-08T09:25
_pd_proc_ls_background_function
;
Background function: "chebyschev" function with 15 terms:
    172.19(23), -165.1(12), -121(5), 650(10), 353(26), -1670(22), 
    -7(4)e1, 1179(6), 151(15), -32(20), 6(3), -431(14), 1(4)e1, 
    110(22), -4(4)e1, 
;
_pd_proc_ls_pref_orient_corr
'March-Dollase correction coef. = 1.000 axis = [0, 0, 1]'
_pd_proc_ls_profile_function
;
Finger-Cox-Jephcoat function parameters U, V, W, X, Y, SH/L:
  peak variance(Gauss) = Utan(Th)^2^+Vtan(Th)+W:
  peak HW(Lorentz) = X/cos(Th)+Ytan(Th); SH/L = S/L+H/L
  U, V, W in (centideg)^2^, X & Y in centideg
    5.984, -1.288, 0.119, -0.098, 4.401, 0.026, 

;
_pd_proc_ls_prof_R_factor        0.03863
_pd_proc_ls_prof_wR_expected     0.06219
_pd_proc_ls_prof_wR_factor       0.05438
_refine_ls_goodness_of_fit_all   0.875
_refine_ls_matrix_type           full
_refine_ls_number_parameters     34
_refine_ls_R_Fsqd_factor         0.09423
_refine_ls_shift/su_max          10.3649
_refine_ls_wR_factor_obs         0.05438
_reflns_d_resolution_high        0.743
_reflns_d_resolution_low         3.905
_reflns_limit_h_max              10
_reflns_limit_h_min              0
_reflns_limit_k_max              7
_reflns_limit_k_min              0
_reflns_limit_l_max              7
_reflns_limit_l_min              0
_reflns_number_total             337
_cod_data_source_file            vb5067sup1.cif
_cod_data_source_block           PCT45_Pna21_RT3
_cod_original_cell_volume        237.2617(6)
_cod_database_code               2300743
_refine_ls_r_f_factor            0.07692
_gsas_proc_ls_prof_r_b_factor    0.06353
_gsas_proc_ls_prof_wr_b_factor   0.08723
_gsas_gsasii_version             5573