#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/2/10/56/2105681.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_2105681
loop_
_publ_author_name
'Ishizawa, N.'
'Matsushima, Y.'
'Hayashi, M.'
'Ueki, M.'
_publ_section_title
;
 Synchrotron radiation study of yttria-stabilized zirconia,
 Zr~0.758~Y~0.242~O~1.879~
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              726
_journal_page_last               735
_journal_paper_doi               10.1107/S0108768199005108
_journal_volume                  55
_journal_year                    1999
_chemical_formula_analytical     Zr.758_Y.242_O1.879
_chemical_formula_sum            'O1.879 Y0.242 Zr0.758'
_chemical_formula_weight         120.73
_chemical_name_common            'Yttria-stabilized cubic zirconia'
_chemical_name_systematic        'Yttrium Zirconium Oxide'
_space_group_IT_number           225
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-F 4 2 3'
_symmetry_space_group_name_H-M   'F m -3 m'
_audit_creation_method           from_xtal_archive_file_using_CIFIO
_cell_angle_alpha                90.00000
_cell_angle_beta                 90.00000
_cell_angle_gamma                90.00000
_cell_formula_units_Z            4
_cell_length_a                   5.15463(5)
_cell_length_b                   5.15463(5)
_cell_length_c                   5.15463(5)
_cell_measurement_temperature    293
_cell_volume                     136.960(2)
_computing_data_reduction
'xtal_DIFDAT_ABSORB_SORTRF_ADDREF (Hall et al., 1995)'
_computing_molecular_graphics    'xtal (Hall et al., 1995)'
_computing_publication_material  'xtal_BONDLA_CIFIO (Hall et al., 1995)'
_computing_structure_refinement  'xtal_CRYLSQ (Hall et al., 1995)'
_computing_structure_solution    'xtal (Hall et al., 1995)'
_diffrn_ambient_temperature      293
_diffrn_measurement_device       'horizontal-type four-circle'
_diffrn_measurement_method       'continuous theta/2theta scan'
_diffrn_radiation_monochromator  'Si(111) double crystal'
_diffrn_radiation_type           'Synchrotron radiations'
_diffrn_radiation_wavelength     .7502
_diffrn_reflns_av_R_equivalents  .018
_diffrn_reflns_av_sigmaI/netI    .006
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            2277
_diffrn_reflns_theta_max         68.69
_diffrn_reflns_theta_min         7.24
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count 100
_diffrn_standards_number         6
_exptl_absorpt_coefficient_mu    7.71
_exptl_absorpt_correction_T_max  .8229
_exptl_absorpt_correction_T_min  .8181
_exptl_absorpt_correction_type   sphere
_exptl_crystal_colour            'transparent colourless'
_exptl_crystal_density_diffrn    5.855
_exptl_crystal_F_000             219.16
_exptl_crystal_size_rad          .0175(5)
_refine_diff_density_max         .282
_refine_diff_density_min         -.337
_refine_ls_abs_structure_details none
_refine_ls_abs_structure_Flack   0
_refine_ls_extinction_coef       20E2(5)
_refine_ls_extinction_method     'Becker & Coppens (1974a,b)'
_refine_ls_goodness_of_fit_all   6.184
_refine_ls_goodness_of_fit_obs   6.184
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     10
_refine_ls_number_reflns         83
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          .005
_refine_ls_R_factor_obs          .005
_refine_ls_shift/esd_mean        0
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      \s
_refine_ls_wR_factor_all         .009
_refine_ls_wR_factor_obs         .009
_reflns_number_observed          83
_reflns_number_total             83
_reflns_observed_criterion       refl_observed_if_F____>_3.000_sigma(F___)
_cod_data_source_file            oh0066.cif
_cod_data_source_block           ysz_f
_cod_original_cell_volume        136.960(4)
_cod_original_formula_sum        'Zr0.758 Y0.242 O1.879'
_cod_database_code               2105681
loop_
_symmetry_equiv_pos_as_xyz
+x,+y,+z
+x,-y,-z
-x,-y,+z
-x,+y,-z
-y,+x,+z
+y,+x,-z
+y,-x,+z
-y,-x,-z
+y,+z,+x
-y,-z,+x
+y,-z,-x
-y,+z,-x
-z,+y,+x
-z,-y,-x
+z,-y,+x
+z,+y,-x
+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,-y,-z
-x,+y,+z
+x,+y,-z
+x,-y,+z
+y,-x,-z
-y,-x,+z
-y,+x,-z
+y,+x,+z
-y,-z,-x
+y,+z,-x
-y,+z,+x
+y,-z,+x
+z,-y,-x
+z,+y,+x
-z,+y,-x
-z,-y,+x
-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,1/2+y,1/2+z
1/2+x,+y,1/2+z
1/2+x,1/2+y,+z
+x,1/2-y,1/2-z
1/2+x,-y,1/2-z
1/2+x,1/2-y,-z
-x,1/2-y,1/2+z
1/2-x,-y,1/2+z
1/2-x,1/2-y,+z
-x,1/2+y,1/2-z
1/2-x,+y,1/2-z
1/2-x,1/2+y,-z
-y,1/2+x,1/2+z
1/2-y,+x,1/2+z
1/2-y,1/2+x,+z
+y,1/2+x,1/2-z
1/2+y,+x,1/2-z
1/2+y,1/2+x,-z
+y,1/2-x,1/2+z
1/2+y,-x,1/2+z
1/2+y,1/2-x,+z
-y,1/2-x,1/2-z
1/2-y,-x,1/2-z
1/2-y,1/2-x,-z
+y,1/2+z,1/2+x
1/2+y,+z,1/2+x
1/2+y,1/2+z,+x
-y,1/2-z,1/2+x
1/2-y,-z,1/2+x
1/2-y,1/2-z,+x
+y,1/2-z,1/2-x
1/2+y,-z,1/2-x
1/2+y,1/2-z,-x
-y,1/2+z,1/2-x
1/2-y,+z,1/2-x
1/2-y,1/2+z,-x
-z,1/2+y,1/2+x
1/2-z,+y,1/2+x
1/2-z,1/2+y,+x
-z,1/2-y,1/2-x
1/2-z,-y,1/2-x
1/2-z,1/2-y,-x
+z,1/2-y,1/2+x
1/2+z,-y,1/2+x
1/2+z,1/2-y,+x
+z,1/2+y,1/2-x
1/2+z,+y,1/2-x
1/2+z,1/2+y,-x
+z,1/2+x,1/2+y
1/2+z,+x,1/2+y
1/2+z,1/2+x,+y
-z,1/2+x,1/2-y
1/2-z,+x,1/2-y
1/2-z,1/2+x,-y
-z,1/2-x,1/2+y
1/2-z,-x,1/2+y
1/2-z,1/2-x,+y
+z,1/2-x,1/2-y
1/2+z,-x,1/2-y
1/2+z,1/2-x,-y
-x,1/2-z,1/2-y
1/2-x,-z,1/2-y
1/2-x,1/2-z,-y
-x,1/2+z,1/2+y
1/2-x,+z,1/2+y
1/2-x,1/2+z,+y
+x,1/2-z,1/2+y
1/2+x,-z,1/2+y
1/2+x,1/2-z,+y
+x,1/2+z,1/2-y
1/2+x,+z,1/2-y
1/2+x,1/2+z,-y
-x,1/2-y,1/2-z
1/2-x,-y,1/2-z
1/2-x,1/2-y,-z
-x,1/2+y,1/2+z
1/2-x,+y,1/2+z
1/2-x,1/2+y,+z
+x,1/2+y,1/2-z
1/2+x,+y,1/2-z
1/2+x,1/2+y,-z
+x,1/2-y,1/2+z
1/2+x,-y,1/2+z
1/2+x,1/2-y,+z
+y,1/2-x,1/2-z
1/2+y,-x,1/2-z
1/2+y,1/2-x,-z
-y,1/2-x,1/2+z
1/2-y,-x,1/2+z
1/2-y,1/2-x,+z
-y,1/2+x,1/2-z
1/2-y,+x,1/2-z
1/2-y,1/2+x,-z
+y,1/2+x,1/2+z
1/2+y,+x,1/2+z
1/2+y,1/2+x,+z
-y,1/2-z,1/2-x
1/2-y,-z,1/2-x
1/2-y,1/2-z,-x
+y,1/2+z,1/2-x
1/2+y,+z,1/2-x
1/2+y,1/2+z,-x
-y,1/2+z,1/2+x
1/2-y,+z,1/2+x
1/2-y,1/2+z,+x
+y,1/2-z,1/2+x
1/2+y,-z,1/2+x
1/2+y,1/2-z,+x
+z,1/2-y,1/2-x
1/2+z,-y,1/2-x
1/2+z,1/2-y,-x
+z,1/2+y,1/2+x
1/2+z,+y,1/2+x
1/2+z,1/2+y,+x
-z,1/2+y,1/2-x
1/2-z,+y,1/2-x
1/2-z,1/2+y,-x
-z,1/2-y,1/2+x
1/2-z,-y,1/2+x
1/2-z,1/2-y,+x
-z,1/2-x,1/2-y
1/2-z,-x,1/2-y
1/2-z,1/2-x,-y
+z,1/2-x,1/2+y
1/2+z,-x,1/2+y
1/2+z,1/2-x,+y
+z,1/2+x,1/2-y
1/2+z,+x,1/2-y
1/2+z,1/2+x,-y
-z,1/2+x,1/2+y
1/2-z,+x,1/2+y
1/2-z,1/2+x,+y
+x,1/2+z,1/2+y
1/2+x,+z,1/2+y
1/2+x,1/2+z,+y
+x,1/2-z,1/2-y
1/2+x,-z,1/2-y
1/2+x,1/2-z,-y
-x,1/2+z,1/2-y
1/2-x,+z,1/2-y
1/2-x,1/2+z,-y
-x,1/2-z,1/2+y
1/2-x,-z,1/2+y
1/2-x,1/2-z,+y
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
Zr .02103(9) .02103(9) .02103(9) .00862(17) Uiso
Y .00000 .00000 .00000 .00591(12) Uiso
O1 .25000 .25000 .25000 .016(2) Uiso
O2 .311(5) .25000 .25000 .0144(10) Uiso
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
Zr -2.181 .617981
Y -3.065 .554993
O .008972 .007019
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
8 0 0
0 8 0
0 0 8
-8 0 0
0 -8 0
0 0 -8
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
Zr O1 . 2.0442(5)
Zr O2 . 2.240(16)
Zr O1 2 2.3014(5)
Zr O2 2 2.477(15)
Zr O2 3 2.504(17)
Zr O1 5 2.1766(5)
Zr O2 5 2.361(16)
Zr O2 7 2.390(18)
Zr O1 8 2.4198(5)
Zr O2 8 2.613(16)
Zr O2 50_454 2.126(13)
Zr O2 56_554 2.158(10)
Zr O2 57 1.881(11)
Zr O2 61_544 2.254(12)
Zr O2 63_545 1.990(13)
Zr O2 88 2.024(11)
Y O1 . 2.232021(13)
Y O2 . 2.426(16)
Y O2 57 2.067(12)
