Structure Determination and Compositional Modification of Body-Centered Tetragonal PX-Phase Lead Titanate
Wang, Jin; Schenk, Kurt; Carvalho, Alexandra; Eerd, Ben Wylie-van; Trodahl, Joe; Sandu, Cosmin S.; Bonin, Michel; Gregora, Ivan; He, Zhanbing; Yamada, Tomoaki; Funakubo, Hiroshi; Briddon, Patrick R.; Setter, Nava; Chemistry of Materials 23 (2011) 2529–; doi:10.1021/cm1030206

data_4000724
_publ_section_title
;
 Structure Determination and Compositional Modification of Body-Centered
 Tetragonal PX-Phase Lead Titanate
;
_journal_issue                   10
_journal_name_full               'Chemistry of Materials'
_journal_page_first              2529
_journal_paper_doi               10.1021/cm1030206
_journal_volume                  23
_journal_year                    2011
_chemical_formula_moiety         'O3 Pb1 Ti1'
_chemical_formula_sum            'O3 Pb Ti'
_chemical_formula_weight         303.1
_chemical_name_common            'PX phase of lead titanate'
_chemical_name_systematic        ' ?'
_space_group_IT_number           87
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4'
_symmetry_space_group_name_H-M   'I 4/m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   12.3853(1)
_cell_length_b                   12.3853(1)
_cell_length_c                   3.82000(4)
_cell_measurement_temperature    293
_cell_volume                     585.971(9)
_computing_publication_material
'Jana2006 (Petricek, Dusek & Palatinus, 2006)'
_computing_structure_refinement
'Jana2006 (Petricek, Dusek & Palatinus, 2006)'
_diffrn_ambient_temperature      293
_diffrn_detector                 'Six Si(111) analyser crystals'
_diffrn_detector_type            'scintillation counter'
_diffrn_measurement_device       'powder diffractometer'
_diffrn_measurement_device_type  synchrotron
_diffrn_radiation_monochromator  'channel-cut Si(111) crystal'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.49835776
_diffrn_source                   synchrotron
_diffrn_source_type              synchrotron
_exptl_absorpt_coefficient_mu    23.799
_exptl_absorpt_correction_type   cylinder
_exptl_absorpt_process_details
'Jana2006  (V. Pet\<r\'i\<cek, M. Du\<sek & L. Palatinus, 2006)'
_exptl_crystal_density_diffrn    6.871
_exptl_crystal_density_meas      6.6
_exptl_crystal_density_method    'He pycnometer'
_exptl_crystal_F_000             1024
_pd_char_colour                  colourless
_pd_char_particle_morphology     'long square prisms'
_pd_instr_location
; 
Beamline BM01b at ESRF, Grenoble, France
;
_pd_meas_2theta_range_inc        0.005
_pd_meas_2theta_range_max        46.580
_pd_meas_2theta_range_min        1.045
_pd_meas_number_of_points        9108
_pd_meas_scan_method             'DEBYE-SCHERRER geometry'
_pd_prep_temperature             293
_pd_proc_2theta_range_inc        0.005
_pd_proc_2theta_range_max        46.58
_pd_proc_2theta_range_min        2.505
_pd_proc_ls_background_function  '36 Legendre polynoms'
_pd_proc_ls_pref_orient_corr     none
_pd_proc_ls_profile_function     Pseudo-Voigt
_pd_proc_ls_prof_R_factor        0.0616
_pd_proc_ls_prof_wR_expected     0.0000
_pd_proc_ls_prof_wR_factor       0.0793
_pd_proc_wavelength              0.49835776
_pd_spec_mounting                '0.3mm borosilicate capillary'
_pd_spec_mount_mode              transmission
_pd_spec_shape                   cylinder
_pd_spec_size_axial              4mm
_pd_spec_size_equat              0.3mm
_pd_spec_size_thick              0.3mm
_refine_diff_density_max         0.77
_refine_diff_density_min         -0.66
_refine_ls_extinction_method     none
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     8612
_refine_ls_R_factor_all          0.0188
_refine_ls_R_factor_gt           0.0188
_refine_ls_shift/su_max          0.0088
_refine_ls_shift/su_mean         0.0016
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0277
_refine_ls_wR_factor_ref         0.0277
_cod_data_source_file            cm1030206_si_002.cif
_cod_data_source_block           (I)
_cod_original_cell_volume        585.97(2)
_cod_original_formula_sum        'O3 Pb1 Ti1'
_cod_database_code               4000724