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#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/2/10/55/2105548.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_2105548
loop_
_publ_author_name
'Corker, D. L.'
'Glazer, A. M.'
'Kaminsky, W.'
'Whatmore, R. W.'
'Dec, J.'
'Roleder, K.'
_publ_section_title
;
 Investigation into the Crystal Structure of the Perovskite Lead Hafnate,
 PbHfO₃
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              18
_journal_page_last               28
_journal_paper_doi               10.1107/S0108768197009208
_journal_volume                  54
_journal_year                    1998
_chemical_formula_sum            'Hf O3 Pb'
_chemical_formula_weight         433.68
_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                   5.8560(10)
_cell_length_b                   11.729(3)
_cell_length_c                   8.212(2)
_cell_measurement_reflns_used    20
_cell_measurement_temperature    100
_cell_measurement_theta_max      12.25
_cell_measurement_theta_min      9.75
_cell_volume                     564.0(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  0.1046
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            4065
_diffrn_reflns_theta_max         34
_diffrn_standards_decay_%        3
_diffrn_standards_interval_time  90
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    97.16
_exptl_absorpt_correction_T_max  0.1433
_exptl_absorpt_correction_T_min  0.0846
_exptl_absorpt_correction_type   sphere
_exptl_crystal_colour            grey
_exptl_crystal_density_diffrn    10.21
_exptl_crystal_description       irregular
_exptl_crystal_size_max          0.035
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.03
_refine_diff_density_max         3.4
_refine_diff_density_min         -4.1
_refine_ls_extinction_coef       8.7(6)
_refine_ls_extinction_method     'Larson (1970)'
_refine_ls_goodness_of_fit_obs   1.07
_refine_ls_number_parameters     33
_refine_ls_number_reflns         439
_refine_ls_R_factor_obs          0.0383
_refine_ls_shift/esd_max         0.0001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme
'Tukey & Prince, three parameters: 19.9, -20.1, 15.0'
_refine_ls_wR_factor_obs         0.0447
_reflns_number_observed          439
_reflns_number_total             942
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            bm0011.cif
_cod_data_source_block           bm0011a
_cod_original_cell_volume        564.04
_cod_original_formula_sum        'Pb1 Hf1 O3'
_cod_database_code               2105548
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Pb(1) .6985(2) .12986(8) .0 .0025(4)
Pb(2) .7146(2) .12380(10) .5 .0018(5)
Hf(1) .24284(8) .1237(2) .2527(8) .0004(3)
O(1) .297(4) .095(2) .0 .0040(10)
O(2) .272(4) .150(3) .5 .0040(10)
O(3) .033(3) .2600(10) .224(2) .0040(10)
O(4) .0 .5 .300(4) .0040(10)
O(5) .0 .0 .281(3) .0040(10)
