A Re-investigation of the Crystal Structure of the Perovskite PbZrO~3~ by X-ray and Neutron Diffraction
Corker, D. L.; Glazer, A. M.; Dec, J.; Roleder, K.; Whatmore, R. W.; Acta Crystallographica Section B 53 (1997) 135–142; doi:10.1107/S0108768196012414

data_2101654
_publ_section_title
;
 A Re-investigation of the Crystal Structure of the Perovskite PbZrO~3~
 by X-ray and Neutron Diffraction
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              135
_journal_page_last               142
_journal_paper_doi               10.1107/S0108768196012414
_journal_volume                  53
_journal_year                    1997
_chemical_formula_sum            'O3 Pb Zr'
_chemical_formula_weight         346.41
_space_group_IT_number           55
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2 2ab'
_symmetry_space_group_name_H-M   'P b a m'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            8
_cell_length_a                   5.8840(10)
_cell_length_b                   11.787(3)
_cell_length_c                   8.231(2)
_cell_measurement_reflns_used    51
_cell_measurement_temperature    100
_cell_measurement_theta_max      12.5
_cell_measurement_theta_min      9.5
_cell_volume                     570.9(2)
_diffrn_measurement_device       'Stoe Stadi-4'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.1335
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            4324
_diffrn_reflns_theta_max         32.5
_diffrn_standards_decay_%        3
_diffrn_standards_interval_time  90
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    61.26
_exptl_absorpt_correction_T_max  0.2364
_exptl_absorpt_correction_T_min  0.2057
_exptl_absorpt_correction_type   sphere
_exptl_crystal_colour            grey
_exptl_crystal_density_diffrn    8.06
_exptl_crystal_description       irregular
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_refine_diff_density_max         2.97
_refine_diff_density_min         -4.15
_refine_ls_extinction_coef       11.5(4)
_refine_ls_extinction_method     'Larson (1970)'
_refine_ls_goodness_of_fit_obs   0.996
_refine_ls_number_parameters     28
_refine_ls_number_reflns         555
_refine_ls_R_factor_obs          0.0326
_refine_ls_shift/esd_max         0.0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
;Tukey and Prince weighting scheme with three parameters
(10.7, 14.3, 5.0)
;
_refine_ls_wR_factor_obs         0.0607
_reflns_number_observed          555
_reflns_number_total             984
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            bm0006.cif
_cod_data_source_block           bm0006a
_cod_original_cell_volume        570.85
_cod_original_formula_sum        'Pb1 Zr1 O3'
_cod_database_code               2101654