#------------------------------------------------------------------------------
#$Date: 2024-05-23 12:45:01 +0300 (Thu, 23 May 2024) $
#$Revision: 292002 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/51/9015117.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the American Mineralogist Crystal Structure Database,
# http://rruff.geo.arizona.edu/AMS/amcsd.php
#
# 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_9015117
loop_
_publ_author_name
'Howard, C. J.'
'Hill, R. J.'
'Reichert, B. E.'
_publ_section_title
;
 Structures of the ZrO2 polymorphs at room temperature
 by high-resolution neutron powder diffraction
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              116
_journal_page_last               120
_journal_paper_doi               10.1107/S0108768187010279
_journal_volume                  44
_journal_year                    1988
_chemical_compound_source        Synthetic
_chemical_formula_sum            'O0.984 Y0.065 Zr0.935'
_symmetry_space_group_name_H-M   'P 42/n m c'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   3.6055
_cell_length_b                   3.6055
_cell_length_c                   5.1797
_cell_formula_units_Z            4
_cell_volume                     67.334
_database_code_amcsd             0019230
_exptl_crystal_density_diffrn    10.537
_cod_original_formula_sum        '(Zr.935 Y.065) O.984'
_cod_database_code               9015117
_amcsd_formula_title             Zr0.935Y0.065O1.968
loop_
_space_group_symop_operation_xyz
x,y,z
1/2-y,1/2-x,1/2+z
1/2+y,1/2+x,-z
1/2+y,-x,-z
1/2-y,x,1/2+z
x,1/2-y,z
-x,1/2+y,1/2-z
1/2+x,1/2+y,1/2-z
1/2-x,1/2-y,z
y,x,1/2+z
-y,-x,-z
-y,1/2+x,-z
y,1/2-x,1/2+z
1/2-x,y,z
1/2+x,-y,1/2-z
-x,-y,1/2-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
Zr 0.75000 0.25000 0.75000 0.93500 0.00823
Y 0.75000 0.25000 0.75000 0.06500 0.00823
O 0.25000 0.25000 0.45870 0.98400 0.01241
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0019230
