##############################################################################
#                                                                            #
# This CIF contains the data in a paper accepted for publication in Acta     #
# Crystallographica Section B. It has been peer reviewed under the auspices  #
# of the IUCr Commission on Journals.                                        #
#                                                                            #
# Full details of the Crystallographic Information File format               #
# are given in the paper "The Crystallographic Information File (CIF):       #
# a New Standard Archive File for Crystallography" by S. R. Hall, F. H.      #
# Allen and I. D. Brown [Acta Cryst. (1991), A47, 655-685].                  #
#                                                                            #
# The current version of the core CIF dictionary may be obtained from        #
# ftp://ftp.iucr.org/pub/cif_core.dic. The current version number is 2.1.    #
#                                                                            #
# Software is freely available for graphical display of the structure(s) in  #
# this CIF.  For information consult the CIF home page http://www.iucr.org/  #
# cif/home.html                                                              #
#                                                                            #
#           Copyright International Union of Crystallography                 #
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##############################################################################

data_znvo
_journal_date_recd_electronic     2006-11-20
_journal_date_accepted     2007-02-15
_journal_name_full     'Acta Crystallographica, Section B'
_journal_year     2007
_journal_volume     63
_journal_issue      3
_journal_page_first     384
_journal_page_last     389
_journal_paper_category     FA
_journal_coeditor_code     OG5020
_publ_contact_author_name     'Prof Dr Masatomo Yashima'
_publ_contact_author_address
;
Department of Materials Science and Engineering
Interdisciplinary Graduate School of Science and Engineering
Tokyo Institute of Technology
Nagatsuta-cho 4259-J2-61, Midori, Yokohama, 226-8502
Japan
;
_publ_contact_author_email     yashima@materia.titech.ac.jp
_publ_contact_author_fax     '+81-45-924-5630'
_publ_contact_author_phone     '+81-45-924-5630'
_publ_section_title
;
?
;
loop_
    _publ_author_name
    _publ_author_address
    'Wakita, Takahiro'
;     Department of Materials Science and Engineering
      Interdisciplinary Graduate School of Science and Engineering
      Tokyo Institute of Technology, 4259 Nagatsuta-cho, Midori-ku
      Yokohama, 226-8502
      Japan
      Daiichi Kigenso Kagaku Kogyo Co., Ltd.
      Hirabayashi-Minami 1-6-38, Suminoe-ku
      Osaka, 559-0025
      Japan
;
    'Yashima, Masatomo'
;     Department of Materials Science and Engineering
      Interdisciplinary Graduate School of Science and Engineering
      Tokyo Institute of Technology, 4259 Nagatsuta-cho, Midori-ku
      Yokohama, 226-8502
      Japan
;
_publ_section_synopsis
;  ?
;
data_296K
_chemical_name_systematic
;
cerium zirconiuim oxide
;
_chemical_name_common     'cerium zirconiuim oxide'
_chemical_formula_moiety     'Ce0.4943 Hf0.0035 O2 Zr0.5022'
_chemical_formula_sum     'Ce0.5 O2 Zr0.5'
_chemical_formula_structural     'Ce0.5 O2 Zr0.5'
_chemical_formula_analytical     'Ce0.4943(3) Hf0.0035(10)  O2 Zr0.5022(10)'
_chemical_formula_iupac     ?
_chemical_formula_weight     147.698
_chemical_melting_point     ?
_symmetry_space_group_name_H-M     'P 42/n m c'
_space_group_crystal_system     'tetragonal'
_space_group_name_Hall     ?
loop_
    _symmetry_equiv_pos_as_xyz
    'x, y, z'
    '-x, -y, z'
    '-y+1/2, x+1/2, z+1/2'
    'y+1/2, -x+1/2, z+1/2'
    '-x+1/2, y+1/2, -z+1/2'
    'x+1/2, -y+1/2, -z+1/2'
    'y, x, -z'
    '-y, -x, -z'
    '-x+1/2, -y+1/2, -z+1/2'
    'x+1/2, y+1/2, -z+1/2'
    'y, -x, -z'
    '-y, x, -z'
    'x, -y, z'
    '-x, y, z'
    '-y+1/2, -x+1/2, z+1/2'
    'y+1/2, x+1/2, z+1/2'
_cell_length_a     3.7191(2)
_cell_length_b     3.7191(2)
_cell_length_c     5.3057(4)
_cell_angle_alpha     90
_cell_angle_beta     90
_cell_angle_gamma     90
_cell_volume     73.389(9)
_cell_formula_units_Z     2
_cell_measurement_temperature     296.00(10)
_cell_special_details
; ?
;
_exptl_crystal_density_diffrn     6.683651
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     ?
_exptl_absorpt_coefficient_mu     ?
_exptl_absorpt_correction_type     ?
_exptl_absorpt_correction_T_min     ?
_exptl_absorpt_correction_T_max     ?
_exptl_special_details
; ?
;
_diffrn_ambient_temperature     296.00(10)
loop_
    _diffrn_radiation_type
    neutron
_diffrn_radiation_wavelength     1.81430(7)
_diffrn_radiation_monochromator     none
_diffrn_measurement_device_type     '150 detector system HERMES'
_refine_special_details
; ?
;
_refine_ls_matrix_type     ?
_refine_ls_number_parameters     32
_refine_ls_number_restraints     ?
_refine_ls_number_constraints     ?
_refine_ls_hydrogen_treatment     noref
_refine_ls_weighting_scheme     ?
_refine_ls_weighting_details     ?
_refine_ls_extinction_method     none
_refine_ls_extinction_coef     ?
loop_
    _atom_type_symbol
    _atom_type_description
    _atom_type_scat_source
    Ce Ce 'Data in RIETAN-2000, Izumi, F. & Ikeda, T. (2000)'
    Zr Zr 'Data in RIETAN-2000, Izumi, F. & Ikeda, T. (2000)'
    Hf Hf 'Data in RIETAN-2000, Izumi, F. & Ikeda, T. (2000)'
    O O 'Data in RIETAN-2000, Izumi, F. & Ikeda, T. (2000)'
_computing_data_collection     ?
_computing_cell_refinement     'RIETAN-2000 (Izumi and Ikeda, 2000)'
_computing_data_reduction     ?
_computing_structure_solution     'RIETAN-2000'
_computing_structure_refinement     'RIETAN-2000'
_computing_molecular_graphics     ?
_computing_publication_material     'VICS (Izumi and Dilanian, 2002)'
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
    Ce 0 0 0 0.0079(5) Uiso 0.4943
    Zr 0 0 0 0.0079(5) Uiso 0.5022
    Hf 0 0 0 0.0079(5) Uiso 0.0035
    O 0 0.50000 0.2190(2) 0.0150(4) Uiso 1.0000
_geom_special_details     ?
loop_
    _geom_bond_atom_site_label_1
    _geom_bond_atom_site_label_2
    _geom_bond_site_symmetry_2
    _geom_bond_distance
    _geom_bond_publ_flag
    Ce O . 2.1928(6) ?
    Zr O . 2.1928(6) ?
loop_
    _geom_angle_atom_site_label_1
    _geom_angle_atom_site_label_2
    _geom_angle_atom_site_label_3
    _geom_angle_site_symmetry_1
    _geom_angle_site_symmetry_3
    _geom_angle
    _geom_angle_publ_flag
    Ce O Zr . . 115.99(9) ?
data_507K
_chemical_name_systematic
;
cerium zirconiuim oxide
;
_chemical_name_common     'cerium zirconiuim oxide'
_chemical_formula_moiety     'Ce0.4943 Hf0.0035 O2 Zr0.5022'
_chemical_formula_sum     'Ce0.5 O2 Zr0.5'
_chemical_formula_structural     'Ce0.5 O2 Zr0.5'
_chemical_formula_analytical     'Ce0.4943(3) Hf0.0035(10)  O2 Zr0.5022(10)'
_chemical_formula_iupac     ?
_chemical_formula_weight     147.698
_chemical_melting_point     ?
_symmetry_space_group_name_H-M     'P 42/n m c'
_space_group_crystal_system     'tetragonal'
_space_group_name_Hall     ?
loop_
    _symmetry_equiv_pos_as_xyz
    'x, y, z'
    '-x, -y, z'
    '-y+1/2, x+1/2, z+1/2'
    'y+1/2, -x+1/2, z+1/2'
    '-x+1/2, y+1/2, -z+1/2'
    'x+1/2, -y+1/2, -z+1/2'
    'y, x, -z'
    '-y, -x, -z'
    '-x+1/2, -y+1/2, -z+1/2'
    'x+1/2, y+1/2, -z+1/2'
    'y, -x, -z'
    '-y, x, -z'
    'x, -y, z'
    '-x, y, z'
    '-y+1/2, -x+1/2, z+1/2'
    'y+1/2, x+1/2, z+1/2'
_cell_length_a     3.7286(2)
_cell_length_b     3.7286(2)
_cell_length_c     5.3215(4)
_cell_angle_alpha     90
_cell_angle_beta     90
_cell_angle_gamma     90
_cell_volume     73.984(10)
_cell_formula_units_Z     2
_cell_measurement_temperature     507(3)
_cell_special_details
; ?
;
_exptl_crystal_density_diffrn     6.629885
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     ?
_exptl_absorpt_coefficient_mu     ?
_exptl_absorpt_correction_type     ?
_exptl_absorpt_correction_T_min     ?
_exptl_absorpt_correction_T_max     ?
_exptl_special_details
; ?
;
_diffrn_ambient_temperature     507(3)
loop_
    _diffrn_radiation_type
    neutron
_diffrn_radiation_wavelength     1.81430(7)
_diffrn_radiation_monochromator     none
_diffrn_measurement_device_type     '150 detector system HERMES'
_refine_special_details
; ?
;
_refine_ls_matrix_type     ?
_refine_ls_number_parameters     32
_refine_ls_number_restraints     ?
_refine_ls_number_constraints     ?
_refine_ls_hydrogen_treatment     noref
_refine_ls_weighting_scheme     ?
_refine_ls_weighting_details     ?
_refine_ls_extinction_method     none
_refine_ls_extinction_coef     ?
loop_
    _atom_type_symbol
    _atom_type_description
    _atom_type_scat_source
    Ce Ce 'Data in RIETAN-2000, Izumi, F. & Ikeda, T. (2000)'
    Zr Zr 'Data in RIETAN-2000, Izumi, F. & Ikeda, T. (2000)'
    Hf Hf 'Data in RIETAN-2000, Izumi, F. & Ikeda, T. (2000)'
    O O 'Data in RIETAN-2000, Izumi, F. & Ikeda, T. (2000)'
_computing_data_collection     ?
_computing_cell_refinement     'RIETAN-2000 (Izumi and Ikeda, 2000)'
_computing_data_reduction     ?
_computing_structure_solution     'RIETAN-2000'
_computing_structure_refinement     'RIETAN-2000'
_computing_molecular_graphics     ?
_computing_publication_material     'VICS (Izumi and Dilanian, 2002)'
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
    Ce 0 0 0 0.0114(5) Uiso 0.4943
    Zr 0 0 0 0.0114(5) Uiso 0.5022
    Hf 0 0 0 0.0114(5) Uiso 0.0035
    O 0 0.50000 0.2184(2) 0.0201(5) Uiso 1.0000
_geom_special_details     ?
loop_
    _geom_bond_atom_site_label_1
    _geom_bond_atom_site_label_2
    _geom_bond_site_symmetry_2
    _geom_bond_distance
    _geom_bond_publ_flag
    Ce O . 2.1970(6) ?
    Zr O . 2.1970(6) ?
loop_
    _geom_angle_atom_site_label_1
    _geom_angle_atom_site_label_2
    _geom_angle_atom_site_label_3
    _geom_angle_site_symmetry_1
    _geom_angle_site_symmetry_3
    _geom_angle
    _geom_angle_publ_flag
    Ce O Zr . . 116.11(9) ?
data_772K
_chemical_name_systematic
;
cerium zirconiuim oxide
;
_chemical_name_common     'cerium zirconiuim oxide'
_chemical_formula_moiety     'Ce0.4943 Hf0.0035 O2 Zr0.5022'
_chemical_formula_sum     'Ce0.5 O2 Zr0.5'
_chemical_formula_structural     'Ce0.5 O2 Zr0.5'
_chemical_formula_analytical     'Ce0.4943(3) Hf0.0035(10)  O2 Zr0.5022(10)'
_chemical_formula_iupac     ?
_chemical_formula_weight     147.698
_chemical_melting_point     ?
_symmetry_space_group_name_H-M     'P 42/n m c'
_space_group_crystal_system     'tetragonal'
_space_group_name_Hall     ?
loop_
    _symmetry_equiv_pos_as_xyz
    'x, y, z'
    '-x, -y, z'
    '-y+1/2, x+1/2, z+1/2'
    'y+1/2, -x+1/2, z+1/2'
    '-x+1/2, y+1/2, -z+1/2'
    'x+1/2, -y+1/2, -z+1/2'
    'y, x, -z'
    '-y, -x, -z'
    '-x+1/2, -y+1/2, -z+1/2'
    'x+1/2, y+1/2, -z+1/2'
    'y, -x, -z'
    '-y, x, -z'
    'x, -y, z'
    '-x, y, z'
    '-y+1/2, -x+1/2, z+1/2'
    'y+1/2, x+1/2, z+1/2'
_cell_length_a     3.7386(3)
_cell_length_b     3.7386(3)
_cell_length_c     5.3381(4)
_cell_angle_alpha     90
_cell_angle_beta     90
_cell_angle_gamma     90
_cell_volume     74.614(11)
_cell_formula_units_Z     2
_cell_measurement_temperature     772(2)
_cell_special_details
; ?
;
_exptl_crystal_density_diffrn     6.573866
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     ?
_exptl_absorpt_coefficient_mu     ?
_exptl_absorpt_correction_type     ?
_exptl_absorpt_correction_T_min     ?
_exptl_absorpt_correction_T_max     ?
_exptl_special_details
; ?
;
_diffrn_ambient_temperature     772(2)
loop_
    _diffrn_radiation_type
    neutron
_diffrn_radiation_wavelength     1.81430(7)
_diffrn_radiation_monochromator     none
_diffrn_measurement_device_type     '150 detector system HERMES'
_refine_special_details
; ?
;
_refine_ls_matrix_type     ?
_refine_ls_number_parameters     32
_refine_ls_number_restraints     ?
_refine_ls_number_constraints     ?
_refine_ls_hydrogen_treatment     noref
_refine_ls_weighting_scheme     ?
_refine_ls_weighting_details     ?
_refine_ls_extinction_method     none
_refine_ls_extinction_coef     ?
loop_
    _atom_type_symbol
    _atom_type_description
    _atom_type_scat_source
    Ce Ce 'Data in RIETAN-2000, Izumi, F. & Ikeda, T. (2000)'
    Zr Zr 'Data in RIETAN-2000, Izumi, F. & Ikeda, T. (2000)'
    Hf Hf 'Data in RIETAN-2000, Izumi, F. & Ikeda, T. (2000)'
    O O 'Data in RIETAN-2000, Izumi, F. & Ikeda, T. (2000)'
_computing_data_collection     ?
_computing_cell_refinement     'RIETAN-2000 (Izumi and Ikeda, 2000)'
_computing_data_reduction     ?
_computing_structure_solution     'RIETAN-2000'
_computing_structure_refinement     'RIETAN-2000'
_computing_molecular_graphics     ?
_computing_publication_material     'VICS (Izumi and Dilanian, 2002)'
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
    Ce 0 0 0 0.0146(6) Uiso 0.4943
    Zr 0 0 0 0.0146(6) Uiso 0.5022
    Hf 0 0 0 0.0146(6) Uiso 0.0035
    O 0 0.50000 0.2179(2) 0.0254(6) Uiso 1.0000
_geom_special_details     ?
loop_
    _geom_bond_atom_site_label_1
    _geom_bond_atom_site_label_2
    _geom_bond_site_symmetry_2
    _geom_bond_distance
    _geom_bond_publ_flag
    Ce O . 2.2018(7) ?
    Zr O . 2.2018(7) ?
loop_
    _geom_angle_atom_site_label_1
    _geom_angle_atom_site_label_2
    _geom_angle_atom_site_label_3
    _geom_angle_site_symmetry_1
    _geom_angle_site_symmetry_3
    _geom_angle
    _geom_angle_publ_flag
    Ce O Zr . . 116.21(9) ?
data_1034K
_chemical_name_systematic
;
cerium zirconiuim oxide
;
_chemical_name_common     'cerium zirconiuim oxide'
_chemical_formula_moiety     'Ce0.4943 Hf0.0035 O2 Zr0.5022'
_chemical_formula_sum     'Ce0.5 O2 Zr0.5'
_chemical_formula_structural     'Ce0.5 O2 Zr0.5'
_chemical_formula_analytical     'Ce0.4943(3) Hf0.0035(10)  O2 Zr0.5022(10)'
_chemical_formula_iupac     ?
_chemical_formula_weight     147.698
_chemical_melting_point     ?
_symmetry_space_group_name_H-M     'P 42/n m c'
_space_group_crystal_system     'tetragonal'
_space_group_name_Hall     ?
loop_
    _symmetry_equiv_pos_as_xyz
    'x, y, z'
    '-x, -y, z'
    '-y+1/2, x+1/2, z+1/2'
    'y+1/2, -x+1/2, z+1/2'
    '-x+1/2, y+1/2, -z+1/2'
    'x+1/2, -y+1/2, -z+1/2'
    'y, x, -z'
    '-y, -x, -z'
    '-x+1/2, -y+1/2, -z+1/2'
    'x+1/2, y+1/2, -z+1/2'
    'y, -x, -z'
    '-y, x, -z'
    'x, -y, z'
    '-x, y, z'
    '-y+1/2, -x+1/2, z+1/2'
    'y+1/2, x+1/2, z+1/2'
_cell_length_a     3.7503(3)
_cell_length_b     3.7503(3)
_cell_length_c     5.3564(5)
_cell_angle_alpha     90
_cell_angle_beta     90
_cell_angle_gamma     90
_cell_volume     75.337(11)
_cell_formula_units_Z     2
_cell_measurement_temperature     1034(3)
_cell_special_details
; ?
;
_exptl_crystal_density_diffrn     6.510808
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     ?
_exptl_absorpt_coefficient_mu     ?
_exptl_absorpt_correction_type     ?
_exptl_absorpt_correction_T_min     ?
_exptl_absorpt_correction_T_max     ?
_exptl_special_details
; ?
;
_diffrn_ambient_temperature     1034(3)
loop_
    _diffrn_radiation_type
    neutron
_diffrn_radiation_wavelength     1.81430(7)
_diffrn_radiation_monochromator     none
_diffrn_measurement_device_type     '150 detector system HERMES'
_refine_special_details
; ?
;
_refine_ls_matrix_type     ?
_refine_ls_number_parameters     32
_refine_ls_number_restraints     ?
_refine_ls_number_constraints     ?
_refine_ls_hydrogen_treatment     noref
_refine_ls_weighting_scheme     ?
_refine_ls_weighting_details     ?
_refine_ls_extinction_method     none
_refine_ls_extinction_coef     ?
loop_
    _atom_type_symbol
    _atom_type_description
    _atom_type_scat_source
    Ce Ce 'Data in RIETAN-2000, Izumi, F. & Ikeda, T. (2000)'
    Zr Zr 'Data in RIETAN-2000, Izumi, F. & Ikeda, T. (2000)'
    Hf Hf 'Data in RIETAN-2000, Izumi, F. & Ikeda, T. (2000)'
    O O 'Data in RIETAN-2000, Izumi, F. & Ikeda, T. (2000)'
_computing_data_collection     ?
_computing_cell_refinement     'RIETAN-2000 (Izumi and Ikeda, 2000)'
_computing_data_reduction     ?
_computing_structure_solution     'RIETAN-2000'
_computing_structure_refinement     'RIETAN-2000'
_computing_molecular_graphics     ?
_computing_publication_material     'VICS (Izumi and Dilanian, 2002)'
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
    Ce 0 0 0 0.0200(6) Uiso 0.4943
    Zr 0 0 0 0.0200(6) Uiso 0.5022
    Hf 0 0 0 0.0200(6) Uiso 0.0035
    O 0 0.50000 0.2170(2) 0.0333(6) Uiso 1.0000
_geom_special_details     ?
loop_
    _geom_bond_atom_site_label_1
    _geom_bond_atom_site_label_2
    _geom_bond_site_symmetry_2
    _geom_bond_distance
    _geom_bond_publ_flag
    Ce O . 2.2063(8) ?
    Zr O . 2.2063(8) ?
loop_
    _geom_angle_atom_site_label_1
    _geom_angle_atom_site_label_2
    _geom_angle_atom_site_label_3
    _geom_angle_site_symmetry_1
    _geom_angle_site_symmetry_3
    _geom_angle
    _geom_angle_publ_flag
    Ce O Zr . . 116.40(10) ?
data_1291K
_chemical_name_systematic
;
cerium zirconiuim oxide
;
_chemical_name_common     'cerium zirconiuim oxide'
_chemical_formula_moiety     'Ce0.4943 Hf0.0035 O2 Zr0.5022'
_chemical_formula_sum     'Ce0.5 O2 Zr0.5'
_chemical_formula_structural     'Ce0.5 O2 Zr0.5'
_chemical_formula_analytical     'Ce0.4943(3) Hf0.0035(10)  O2 Zr0.5022(10)'
_chemical_formula_iupac     ?
_chemical_formula_weight     147.698
_chemical_melting_point     ?
_symmetry_space_group_name_H-M     'P 42/n m c'
_space_group_crystal_system     'tetragonal'
_space_group_name_Hall     ?
loop_
    _symmetry_equiv_pos_as_xyz
    'x, y, z'
    '-x, -y, z'
    '-y+1/2, x+1/2, z+1/2'
    'y+1/2, -x+1/2, z+1/2'
    '-x+1/2, y+1/2, -z+1/2'
    'x+1/2, -y+1/2, -z+1/2'
    'y, x, -z'
    '-y, -x, -z'
    '-x+1/2, -y+1/2, -z+1/2'
    'x+1/2, y+1/2, -z+1/2'
    'y, -x, -z'
    '-y, x, -z'
    'x, -y, z'
    '-x, y, z'
    '-y+1/2, -x+1/2, z+1/2'
    'y+1/2, x+1/2, z+1/2'
_cell_length_a     3.7640(3)
_cell_length_b     3.7640(3)
_cell_length_c     5.3745(5)
_cell_angle_alpha     90
_cell_angle_beta     90
_cell_angle_gamma     90
_cell_volume     76.144(12)
_cell_formula_units_Z     2
_cell_measurement_temperature     1291(3)
_cell_special_details
; ?
;
_exptl_crystal_density_diffrn     6.441779
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     ?
_exptl_absorpt_coefficient_mu     ?
_exptl_absorpt_correction_type     ?
_exptl_absorpt_correction_T_min     ?
_exptl_absorpt_correction_T_max     ?
_exptl_special_details
; ?
;
_diffrn_ambient_temperature     1291(3)
loop_
    _diffrn_radiation_type
    neutron
_diffrn_radiation_wavelength     1.81430(7)
_diffrn_radiation_monochromator     none
_diffrn_measurement_device_type     '150 detector system HERMES'
_refine_special_details
; ?
;
_refine_ls_matrix_type     ?
_refine_ls_number_parameters     32
_refine_ls_number_restraints     ?
_refine_ls_number_constraints     ?
_refine_ls_hydrogen_treatment     noref
_refine_ls_weighting_scheme     ?
_refine_ls_weighting_details     ?
_refine_ls_extinction_method     none
_refine_ls_extinction_coef     ?
loop_
    _atom_type_symbol
    _atom_type_description
    _atom_type_scat_source
    Ce Ce 'Data in RIETAN-2000, Izumi, F. & Ikeda, T. (2000)'
    Zr Zr 'Data in RIETAN-2000, Izumi, F. & Ikeda, T. (2000)'
    Hf Hf 'Data in RIETAN-2000, Izumi, F. & Ikeda, T. (2000)'
    O O 'Data in RIETAN-2000, Izumi, F. & Ikeda, T. (2000)'
_computing_data_collection     ?
_computing_cell_refinement     'RIETAN-2000 (Izumi and Ikeda, 2000)'
_computing_data_reduction     ?
_computing_structure_solution     'RIETAN-2000'
_computing_structure_refinement     'RIETAN-2000'
_computing_molecular_graphics     ?
_computing_publication_material     'VICS (Izumi and Dilanian, 2002)'
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
    Ce 0 0 0 0.0262(7) Uiso 0.4943
    Zr 0 0 0 0.0262(7) Uiso 0.5022
    Hf 0 0 0 0.0262(7) Uiso 0.0035
    O 0 0.50000 0.2170(2) 0.0442(7) Uiso 1.0000
_geom_special_details     ?
loop_
    _geom_bond_atom_site_label_1
    _geom_bond_atom_site_label_2
    _geom_bond_site_symmetry_2
    _geom_bond_distance
    _geom_bond_publ_flag
    Ce O . 2.2142(8) ?
    Zr O . 2.2142(8) ?
loop_
    _geom_angle_atom_site_label_1
    _geom_angle_atom_site_label_2
    _geom_angle_atom_site_label_3
    _geom_angle_site_symmetry_1
    _geom_angle_site_symmetry_3
    _geom_angle
    _geom_angle_publ_flag
    Ce O Zr . . 116.41(10) ?
data_1542K
_chemical_name_systematic
;
cerium zirconiuim oxide
;
_chemical_name_common     'cerium zirconiuim oxide'
_chemical_formula_moiety     'Ce0.4943 Hf0.0035 O2 Zr0.5022'
_chemical_formula_sum     'Ce0.5 O2 Zr0.5'
_chemical_formula_structural     'Ce0.5 O2 Zr0.5'
_chemical_formula_analytical     'Ce0.4943(3) Hf0.0035(10)  O2 Zr0.5022(10)'
_chemical_formula_iupac     ?
_chemical_formula_weight     147.698
_chemical_melting_point     ?
_symmetry_space_group_name_H-M     'P 42/n m c'
_space_group_crystal_system     'tetragonal'
_space_group_name_Hall     ?
loop_
    _symmetry_equiv_pos_as_xyz
    'x, y, z'
    '-x, -y, z'
    '-y+1/2, x+1/2, z+1/2'
    'y+1/2, -x+1/2, z+1/2'
    '-x+1/2, y+1/2, -z+1/2'
    'x+1/2, -y+1/2, -z+1/2'
    'y, x, -z'
    '-y, -x, -z'
    '-x+1/2, -y+1/2, -z+1/2'
    'x+1/2, y+1/2, -z+1/2'
    'y, -x, -z'
    '-y, x, -z'
    'x, -y, z'
    '-x, y, z'
    '-y+1/2, -x+1/2, z+1/2'
    'y+1/2, x+1/2, z+1/2'
_cell_length_a     3.7781(4)
_cell_length_b     3.7781(4)
_cell_length_c     5.3833(7)
_cell_angle_alpha     90
_cell_angle_beta     90
_cell_angle_gamma     90
_cell_volume     76.843(17)
_cell_formula_units_Z     2
_cell_measurement_temperature     1542(2)
_cell_special_details
; ?
;
_exptl_crystal_density_diffrn     6.383239
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     ?
_exptl_absorpt_coefficient_mu     ?
_exptl_absorpt_correction_type     ?
_exptl_absorpt_correction_T_min     ?
_exptl_absorpt_correction_T_max     ?
_exptl_special_details
; ?
;
_diffrn_ambient_temperature     1542(2)
loop_
    _diffrn_radiation_type
    neutron
_diffrn_radiation_wavelength     1.81430(7)
_diffrn_radiation_monochromator     none
_diffrn_measurement_device_type     '150 detector system HERMES'
_refine_special_details
; ?
;
_refine_ls_matrix_type     ?
_refine_ls_number_parameters     32
_refine_ls_number_restraints     ?
_refine_ls_number_constraints     ?
_refine_ls_hydrogen_treatment     noref
_refine_ls_weighting_scheme     ?
_refine_ls_weighting_details     ?
_refine_ls_extinction_method     none
_refine_ls_extinction_coef     ?
loop_
    _atom_type_symbol
    _atom_type_description
    _atom_type_scat_source
    Ce Ce 'Data in RIETAN-2000, Izumi, F. & Ikeda, T. (2000)'
    Zr Zr 'Data in RIETAN-2000, Izumi, F. & Ikeda, T. (2000)'
    Hf Hf 'Data in RIETAN-2000, Izumi, F. & Ikeda, T. (2000)'
    O O 'Data in RIETAN-2000, Izumi, F. & Ikeda, T. (2000)'
_computing_data_collection     ?
_computing_cell_refinement     'RIETAN-2000 (Izumi and Ikeda, 2000)'
_computing_data_reduction     ?
_computing_structure_solution     'RIETAN-2000'
_computing_structure_refinement     'RIETAN-2000'
_computing_molecular_graphics     ?
_computing_publication_material     'VICS (Izumi and Dilanian, 2002)'
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
    Ce 0 0 0 0.0330(9) Uiso 0.4943
    Zr 0 0 0 0.0330(9) Uiso 0.5022
    Hf 0 0 0 0.0330(9) Uiso 0.0035
    O 0 0.50000 0.2199(3) 0.0587(10) Uiso 1.0000
_geom_special_details     ?
loop_
    _geom_bond_atom_site_label_1
    _geom_bond_atom_site_label_2
    _geom_bond_site_symmetry_2
    _geom_bond_distance
    _geom_bond_publ_flag
    Ce O . 2.2296(11) ?
    Zr O . 2.2296(11) ?
loop_
    _geom_angle_atom_site_label_1
    _geom_angle_atom_site_label_2
    _geom_angle_atom_site_label_3
    _geom_angle_site_symmetry_1
    _geom_angle_site_symmetry_3
    _geom_angle
    _geom_angle_publ_flag
    Ce O Zr . . 115.83(12) ?
data_1831K
_chemical_name_systematic
;
cerium zirconiuim oxide
;
_chemical_name_common     'cerium zirconiuim oxide'
_chemical_formula_moiety     'Ce0.4943 Hf0.0035 O2 Zr0.5022'
_chemical_formula_sum     'Ce0.5 O2 Zr0.5'
_chemical_formula_structural     'Ce0.5 O2 Zr0.5'
_chemical_formula_analytical     'Ce0.4943(3) Hf0.0035(10)  O2 Zr0.5022(10)'
_chemical_formula_iupac     ?
_chemical_formula_weight     147.698
_chemical_melting_point     ?
_symmetry_space_group_name_H-M     'F m -3 m'
_space_group_crystal_system     'cubic'
_space_group_name_Hall     ?
loop_
    _symmetry_equiv_pos_as_xyz
    'x, y, z'
    '-x, -y, -z'
    '-x, -y, z'
    'x, y, -z'
    '-x, y, -z'
    'x, -y, z'
    'x, -y, -z'
    '-x, y, z'
    'z, x, y'
    '-z, -x, -y'
    'z, -x, -y'
    '-z, x, y'
    '-z, -x, y'
    'z, x, -y'
    '-z, x, -y'
    'z, -x, y'
    'y, z, x'
    '-y, -z, -x'
    '-y, z, -x'
    'y, -z, x'
    'y, -z, -x'
    '-y, z, x'
    '-y, -z, x'
    'y, z, -x'
    'y, x, -z'
    '-y, -x, z'
    '-y, -x, -z'
    'y, x, z'
    'y, -x, z'
    '-y, x, -z'
    '-y, x, z'
    'y, -x, -z'
    'x, z, -y'
    '-x, -z, y'
    '-x, z, y'
    'x, -z, -y'
    '-x, -z, -y'
    'x, z, y'
    'x, -z, y'
    '-x, z, -y'
    'z, y, -x'
    '-z, -y, x'
    'z, -y, x'
    '-z, y, -x'
    '-z, y, x'
    'z, -y, -x'
    '-z, -y, -x'
    'z, y, x'
    'x, y+1/2, z+1/2'
    '-x, -y+1/2, -z+1/2'
    '-x, -y+1/2, z+1/2'
    'x, y+1/2, -z+1/2'
    '-x, y+1/2, -z+1/2'
    'x, -y+1/2, z+1/2'
    'x, -y+1/2, -z+1/2'
    '-x, y+1/2, z+1/2'
    'z, x+1/2, y+1/2'
    '-z, -x+1/2, -y+1/2'
    'z, -x+1/2, -y+1/2'
    '-z, x+1/2, y+1/2'
    '-z, -x+1/2, y+1/2'
    'z, x+1/2, -y+1/2'
    '-z, x+1/2, -y+1/2'
    'z, -x+1/2, y+1/2'
    'y, z+1/2, x+1/2'
    '-y, -z+1/2, -x+1/2'
    '-y, z+1/2, -x+1/2'
    'y, -z+1/2, x+1/2'
    'y, -z+1/2, -x+1/2'
    '-y, z+1/2, x+1/2'
    '-y, -z+1/2, x+1/2'
    'y, z+1/2, -x+1/2'
    'y, x+1/2, -z+1/2'
    '-y, -x+1/2, z+1/2'
    '-y, -x+1/2, -z+1/2'
    'y, x+1/2, z+1/2'
    'y, -x+1/2, z+1/2'
    '-y, x+1/2, -z+1/2'
    '-y, x+1/2, z+1/2'
    'y, -x+1/2, -z+1/2'
    'x, z+1/2, -y+1/2'
    '-x, -z+1/2, y+1/2'
    '-x, z+1/2, y+1/2'
    'x, -z+1/2, -y+1/2'
    '-x, -z+1/2, -y+1/2'
    'x, z+1/2, y+1/2'
    'x, -z+1/2, y+1/2'
    '-x, z+1/2, -y+1/2'
    'z, y+1/2, -x+1/2'
    '-z, -y+1/2, x+1/2'
    'z, -y+1/2, x+1/2'
    '-z, y+1/2, -x+1/2'
    '-z, y+1/2, x+1/2'
    'z, -y+1/2, -x+1/2'
    '-z, -y+1/2, -x+1/2'
    'z, y+1/2, x+1/2'
    'x+1/2, y, z+1/2'
    '-x+1/2, -y, -z+1/2'
    '-x+1/2, -y, z+1/2'
    'x+1/2, y, -z+1/2'
    '-x+1/2, y, -z+1/2'
    'x+1/2, -y, z+1/2'
    'x+1/2, -y, -z+1/2'
    '-x+1/2, y, z+1/2'
    'z+1/2, x, y+1/2'
    '-z+1/2, -x, -y+1/2'
    'z+1/2, -x, -y+1/2'
    '-z+1/2, x, y+1/2'
    '-z+1/2, -x, y+1/2'
    'z+1/2, x, -y+1/2'
    '-z+1/2, x, -y+1/2'
    'z+1/2, -x, y+1/2'
    'y+1/2, z, x+1/2'
    '-y+1/2, -z, -x+1/2'
    '-y+1/2, z, -x+1/2'
    'y+1/2, -z, x+1/2'
    'y+1/2, -z, -x+1/2'
    '-y+1/2, z, x+1/2'
    '-y+1/2, -z, x+1/2'
    'y+1/2, z, -x+1/2'
    'y+1/2, x, -z+1/2'
    '-y+1/2, -x, z+1/2'
    '-y+1/2, -x, -z+1/2'
    'y+1/2, x, z+1/2'
    'y+1/2, -x, z+1/2'
    '-y+1/2, x, -z+1/2'
    '-y+1/2, x, z+1/2'
    'y+1/2, -x, -z+1/2'
    'x+1/2, z, -y+1/2'
    '-x+1/2, -z, y+1/2'
    '-x+1/2, z, y+1/2'
    'x+1/2, -z, -y+1/2'
    '-x+1/2, -z, -y+1/2'
    'x+1/2, z, y+1/2'
    'x+1/2, -z, y+1/2'
    '-x+1/2, z, -y+1/2'
    'z+1/2, y, -x+1/2'
    '-z+1/2, -y, x+1/2'
    'z+1/2, -y, x+1/2'
    '-z+1/2, y, -x+1/2'
    '-z+1/2, y, x+1/2'
    'z+1/2, -y, -x+1/2'
    '-z+1/2, -y, -x+1/2'
    'z+1/2, y, x+1/2'
    'x+1/2, y+1/2, z'
    '-x+1/2, -y+1/2, -z'
    '-x+1/2, -y+1/2, z'
    'x+1/2, y+1/2, -z'
    '-x+1/2, y+1/2, -z'
    'x+1/2, -y+1/2, z'
    'x+1/2, -y+1/2, -z'
    '-x+1/2, y+1/2, z'
    'z+1/2, x+1/2, y'
    '-z+1/2, -x+1/2, -y'
    'z+1/2, -x+1/2, -y'
    '-z+1/2, x+1/2, y'
    '-z+1/2, -x+1/2, y'
    'z+1/2, x+1/2, -y'
    '-z+1/2, x+1/2, -y'
    'z+1/2, -x+1/2, y'
    'y+1/2, z+1/2, x'
    '-y+1/2, -z+1/2, -x'
    '-y+1/2, z+1/2, -x'
    'y+1/2, -z+1/2, x'
    'y+1/2, -z+1/2, -x'
    '-y+1/2, z+1/2, x'
    '-y+1/2, -z+1/2, x'
    'y+1/2, z+1/2, -x'
    'y+1/2, x+1/2, -z'
    '-y+1/2, -x+1/2, z'
    '-y+1/2, -x+1/2, -z'
    'y+1/2, x+1/2, z'
    'y+1/2, -x+1/2, z'
    '-y+1/2, x+1/2, -z'
    '-y+1/2, x+1/2, z'
    'y+1/2, -x+1/2, -z'
    'x+1/2, z+1/2, -y'
    '-x+1/2, -z+1/2, y'
    '-x+1/2, z+1/2, y'
    'x+1/2, -z+1/2, -y'
    '-x+1/2, -z+1/2, -y'
    'x+1/2, z+1/2, y'
    'x+1/2, -z+1/2, y'
    '-x+1/2, z+1/2, -y'
    'z+1/2, y+1/2, -x'
    '-z+1/2, -y+1/2, x'
    'z+1/2, -y+1/2, x'
    '-z+1/2, y+1/2, -x'
    '-z+1/2, y+1/2, x'
    'z+1/2, -y+1/2, -x'
    '-z+1/2, -y+1/2, -x'
    'z+1/2, y+1/2, x'
_cell_length_a     5.3848(7)
_cell_length_b     5.3848(7)
_cell_length_c     5.3848(7)
_cell_angle_alpha     90
_cell_angle_beta     90
_cell_angle_gamma     90
_cell_volume     156.13(3)
_cell_formula_units_Z     4
_cell_measurement_temperature     1831.0(10)
_cell_special_details
; ?
;
_exptl_crystal_density_diffrn     6.282948
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     ?
_exptl_absorpt_coefficient_mu     ?
_exptl_absorpt_correction_type     ?
_exptl_absorpt_correction_T_min     ?
_exptl_absorpt_correction_T_max     ?
_exptl_special_details
; ?
;
_diffrn_ambient_temperature     1831.0(10)
loop_
    _diffrn_radiation_type
    neutron
_diffrn_radiation_wavelength     1.81430(7)
_diffrn_radiation_monochromator     none
_diffrn_measurement_device_type     '150 detector system HERMES'
_refine_special_details
; ?
;
_refine_ls_matrix_type     ?
_refine_ls_number_parameters     27
_refine_ls_number_restraints     ?
_refine_ls_number_constraints     ?
_refine_ls_hydrogen_treatment     noref
_refine_ls_weighting_scheme     ?
_refine_ls_weighting_details     ?
_refine_ls_extinction_method     none
_refine_ls_extinction_coef     ?
loop_
    _atom_type_symbol
    _atom_type_description
    _atom_type_scat_source
    Ce Ce 'Data in RIETAN-2000, Izumi, F. & Ikeda, T. (2000)'
    Zr Zr 'Data in RIETAN-2000, Izumi, F. & Ikeda, T. (2000)'
    Hf Hf 'Data in RIETAN-2000, Izumi, F. & Ikeda, T. (2000)'
    O O 'Data in RIETAN-2000, Izumi, F. & Ikeda, T. (2000)'
_computing_data_collection     ?
_computing_cell_refinement     'RIETAN-2000 (Izumi and Ikeda, 2000)'
_computing_data_reduction     ?
_computing_structure_solution     'RIETAN-2000'
_computing_structure_refinement     'RIETAN-2000'
_computing_molecular_graphics     ?
_computing_publication_material     'VICS (Izumi and Dilanian, 2002)'
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
    Ce 0 0 0 0.0315(7) Uiso 0.4943
    Zr 0 0 0 0.0315(7) Uiso 0.5022
    Hf 0 0 0 0.0315(7) Uiso 0.0035
    O 0.25 0.25 0.25 0.0766(11) Uiso 1.0000
_geom_special_details     ?
loop_
    _geom_bond_atom_site_label_1
    _geom_bond_atom_site_label_2
    _geom_bond_site_symmetry_2
    _geom_bond_distance
    _geom_bond_publ_flag
    Ce O . 2.3317(2) ?
    Zr O . 2.3317(2) ?
loop_
    _geom_angle_atom_site_label_1
    _geom_angle_atom_site_label_2
    _geom_angle_atom_site_label_3
    _geom_angle_site_symmetry_1
    _geom_angle_site_symmetry_3
    _geom_angle
    _geom_angle_publ_flag
    Ce O Zr . . 109.4712000 ?
