#------------------------------------------------------------------------------
#$Date: 2008-04-05 09:13:02 +0100 (Sat, 05 Apr 2008) $
#$Revision: 340 $
#$URL: svn://www.crystallography.net/cod/cif/2/2101999.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_2101999
loop_
_publ_author_name
'Christophe MULLER'
'Jean-Louis BAUDOUR'
'C\'edric BEDOYA'
'Fran\,coise BOUREE'
'Jean-Louis SOUBEYROUX'
'Marc ROUBIN'
_publ_section_title
;Octahedron deformations and cation displacements
in the ferroelectric PbHf~0.8~Ti~0.2~O~3~:
a neutron powder diffraction study from 10 K to 770 K
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              27
_journal_page_last               38
_journal_volume                  56
_journal_year                    2000
_chemical_formula_analytical     PbHf~0.8~Ti~0.2~O~3~
_chemical_formula_structural     PbHf~0.8~Ti~0.2~O~3~
_chemical_formula_sum            'Hf0.8 O3 Pb1 Ti0.2'
_chemical_formula_weight         407.52
_chemical_name_systematic        'lead hafnate titanate'
_symmetry_cell_setting           Rhombohedral
_symmetry_space_group_name_H-M   'R 3 c'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   5.78270(10)
_cell_length_b                   5.78270(10)
_cell_length_c                   14.2702(4)
_cell_measurement_temperature    10
_cell_volume                     413.26(2)
_computing_cell_refinement       Fullprof
_computing_molecular_graphics    'CaRIne, version 3.0'
_computing_structure_refinement  Fullprof
_diffrn_measurement_device_type  'Diffractometer in Debye-Scherrer geometry'
_diffrn_radiation_type           neutron
_diffrn_radiation_wavelength     1.2251
_refine_ls_goodness_of_fit_all   2.02
_refine_ls_number_parameters     39
_refine_ls_number_reflns         158
_refine_ls_weighting_details     'w = 1/(\s^2^), \s^2^ = y'
_refine_ls_weighting_scheme      sigma
_[local]_cod_data_source_file    sh0134.cif
loop_
_symmetry_equiv_pos_as_xyz
+x,+y,+z
-y,+x-y,+z
+y-x,-x,+z
-y,-x,1/2+z
+x,x-y,1/2+z
+y-x,+y,1/2+z
1/3+x,2/3+y,2/3+z
1/3-y,2/3+x-y,2/3+z
1/3+y-x,2/3-x,2/3+z
1/3-y,2/3-x,1/6+z
1/3+x,2/3+x-y,1/6+z
1/3+y-x,2/3+y,1/6+z
2/3+x,1/3+y,1/3+z
2/3-y,1/3+x-y,1/3+z
2/3+y-x,1/3-x,1/3+z
2/3-y,1/3-x,5/6+z
2/3+x,1/3+x-y,5/6+z
2/3+y-x,1/3+y,5/6+z
loop_
_atom_type_symbol
Pb
Hf
Ti
O
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
Pb 0 0 .28350(10) .0073(3) Uequiv 1
Hf 0 0 .01260(10) .0004(4) Uiso .80
Ti 0 0 .01260(10) .0004(4) Uiso .20
O .1427(2) .3461(2) .0833 .0085(3) Uiso 3
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
Hf O 2.01
Hf O 2.12
Ti O 2.01
Ti O 2.12
O O 2.80
O O 3.02
O O 2.92
Pb O 2.49
Pb O 2.76
Pb O 3.10
Pb O 3.35