#------------------------------------------------------------------------------
#$Date: 2016-02-14 15:26:36 +0100 (dom 14 de feb de 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/2/10/16/2101654.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_2101654
loop_
_publ_author_name
'Corker, D. L.'
'Glazer, A. M.'
'Dec, J.'
'Roleder, K.'
'Whatmore, R. W.'
_publ_section_title
;
 A Re-investigation of the Crystal Structure of the Perovskite PbZrO₃
 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       ω-2θ
_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
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
1/2+x,1/2-y,-z
1/2-x,1/2+y,-z
-x,-y,-z
x,y,-z
1/2-x,1/2+y,z
1/2+x,1/2-y,z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Pb(1) .69910(10) .12988(5) .0 .0032(3)
Pb(2) .70660(10) .12349(4) .5 .0045(3)
Zr(1) .2417(2) .12360(10) .2490(5) .0018(2)
O(1) .296(2) .0970(10) .0 .0057(8)
O(2) .278(2) .1560(10) .5 .0057(8)
O(3) .036(2) .2621(6) .2200(10) .0057(8)
O(4) .0 .5 .297(2) .0057(8)
O(5) .0 .0 .270(2) .0057(8)
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
Zr(1) O(1) . . 2.098(5) yes
Zr(1) O(2) . . 2.111(5) yes
Zr(1) O(3) . . 2.047(8) yes
Zr(1) O(3) . 8_555 2.205(8) yes
Zr(1) O(4) . 8_555 2.142(3) yes
Zr(1) O(5) . . 2.044(2) yes
O(1) O(3) . 8_555 2.840(10) yes
O(1) O(4) . 8_555 2.950(10) yes
O(1) O(5) . . 3.050(10) yes
O(1) O(3) . . 3.070(10) yes
O(2) O(4) . 8_555 2.810(10) yes
O(2) O(3) . 8_555 2.920(10) yes
O(2) O(3) . . 2.980(10) yes
O(2) O(5) . . 3.100(10) yes
O(3) O(3) . 8_555 2.960(10) yes
O(3) O(5) . . 3.123(8) yes
O(3) O(4) 8_555 8_555 2.881(8) yes
O(4) O(5) 8_555 . 2.950(10) yes
