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#$Date: 2016-02-20 02:53:41 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176768 $
#$URL: svn://www.crystallography.net/cod/cif/2/10/29/2102952.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_2102952
loop_
_publ_author_name
'Mir, M.'
'Mascarenhas, Y.P.'
'Mastelaro, V.R.'
'Neves, P.P.'
'Doriguetto, A.C.'
'Garcia, D.'
'Lente, M.H.'
'Eiras, J.A.'
_publ_section_title
;
 X-ray powder diffraction structural characterization of
 Pb~1{-~x}BaₓZr~0.65~Ti~0.35~O₃ ceramic
;
_journal_coeditor_code           KD5005
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              713
_journal_page_last               718
_journal_paper_doi               10.1107/S0108768107022197
_journal_volume                  63
_journal_year                    2007
_chemical_formula_analytical     '(Pb0.583 Ba0.389) (Zr0.65 Ti0.35) O3'
_chemical_formula_moiety         'Pb0.6 Ba0.4 Zi0.65 Ti0.35 O3'
_chemical_formula_structural     '(Pb0.6 Ba0.4) (Zr0.65 Ti0.35) O3'
_chemical_formula_sum            'Ba0.4 O3 Pb0.6 Ti0.35 Zr0.65'
_chemical_name_common            'Lead Barium Zirconium Titanium Oxide'
_chemical_name_systematic        ' Lead Barium Zirconium Titanium Oxide'
_space_group_IT_number           221
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-P 4 2 3'
_symmetry_space_group_name_H-M   'P m -3 m'
_cell_angle_alpha                90.00000
_cell_angle_beta                 90.00000
_cell_angle_gamma                90.00000
_cell_length_a                   4.11604(2)
_cell_length_b                   4.11604(2)
_cell_length_c                   4.11604(2)
_cell_measurement_temperature    300
_cell_volume                     69.7331(6)
_computing_structure_refinement  FULLPROF
_diffrn_ambient_temperature      298
_diffrn_measurement_method       'theta/2theta step scans'
_diffrn_radiation_monochromator  Si
_diffrn_radiation_type           X-ray
_refine_ls_number_parameters     8
_refine_ls_number_reflns         30
_refine_ls_number_restraints     0
_cod_data_source_file            kd5005.cif
_cod_data_source_block           PBZT_40_300K_cubic
_cod_original_cell_volume        69.7328(6)
_cod_original_sg_symbol_H-M      'P m -3m'
_cod_database_code               2102952
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,-y,-z
-x,y,-z
-x,-y,z
y,z,x
-y,-z,x
y,-z,-x
-y,z,-x
z,x,y
-z,x,-y
-z,-x,y
z,-x,-y
y,x,z
-y,x,-z
y,-x,-z
-y,-x,z
z,y,x
-z,-y,x
-z,y,-x
z,-y,-x
x,z,y
x,-z,-y
-x,-z,y
-x,z,-y
-x,-y,-z
-x,y,z
x,-y,z
x,y,-z
-y,-z,-x
y,z,-x
-y,z,x
y,-z,x
-z,-x,-y
z,-x,y
z,x,-y
-z,x,y
-y,-x,-z
y,-x,z
-y,x,z
y,x,-z
-z,-y,-x
z,y,-x
z,-y,x
-z,y,x
-x,-z,-y
-x,z,y
x,z,-y
x,-z,y
loop_
_atom_site_type_symbol
_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 Pb1 0.00000 0.00000 0.00000 0.0217(3) Uiso 0.60000
Ba Ba1 0.00000 0.00000 0.00000 0.0217(3) Uiso 0.40000
Zr Zr1 0.50000 0.50000 0.50000 0.00000 Uiso 0.65000
Ti Ti1 0.50000 0.50000 0.50000 0.00000 Uiso 0.35000
O O1 0.50000 0.50000 0.00000 0.0035(10) Uiso 1.00000
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
pb -4.13300 10.10200
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
ba -0.61300 2.28200
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
zr -2.96500 0.56000
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
ti 0.24800 0.44600
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
o 0.00800 0.00600
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
