#------------------------------------------------------------------------------
#$Date: 2017-11-15 15:07:08 +0200 (Wed, 15 Nov 2017) $
#$Revision: 203218 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/30/02/2300298.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_2300298
loop_
_publ_author_name
'Suzuki-Muresan, T.'
'Deniard, P.'
'Gautron, E.'
'Petříček, V.'
'Jobic, S.'
'Grambow, B.'
_publ_section_title
;
 Minimization of absorption contrast for accurate amorphous phase
 quantification: application to ZrO₂ nanoparticles
;
_journal_coden_ASTM              JACGAR
_journal_coeditor_code           CG5132
_journal_issue                   5
_journal_name_full               'Journal of Applied Crystallography'
_journal_page_first              1092
_journal_page_last               1099
_journal_paper_doi               10.1107/S0021889810032358
_journal_volume                  43
_journal_year                    2010
_chemical_formula_structural     'Zr0.97 Y0.03 O1.985'
_chemical_formula_sum            'O1.985 Y0.03 Zr0.97'
_chemical_name_systematic        'Zirconium Oxide tetragonal'
_space_group_crystal_system      tetragonal
_space_group_IT_number           137
_space_group_name_H-M_alt        'P 42/n m c S'
_symmetry_space_group_name_Hall  'P 4n 2n -1n'
_symmetry_space_group_name_H-M   'P 42/n m c :1'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   3.61320(10)
_cell_length_b                   3.61320(10)
_cell_length_c                   5.1649(2)
_cell_measurement_temperature    298
_cell_volume                     67.429(4)
_computing_cell_refinement       'Jana2006 (Petricek et al., 2006)'
_computing_data_collection       'Diffrac Plus Raw'
_diffrn_ambient_temperature      298
_diffrn_measurement_device_type  'Bragg-Brentano geometry'
_diffrn_radiation_type           'Cu K\a~1~'
_pd_meas_2theta_range_max        100
_pd_meas_2theta_range_min        20
_pd_proc_ls_background_function  'Legendre polynomial'
_pd_proc_ls_profile_function     Lorenztian
_pd_proc_ls_prof_R_factor        9.9
_pd_proc_ls_prof_wR_factor       13.0
_refine_ls_goodness_of_fit_all   1.5
_refine_ls_R_factor_all          2.98
_cod_data_source_file            cg5132.cif
_cod_data_source_block           tetragonal_zirconia_annealed
_cod_original_cell_volume        67.428(4)
_cod_database_code               2300298
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 '-y+1/2, -x+1/2, z+1/2'
2 'y+1/2, x+1/2, z+1/2'
3 '-y, -x, -z'
4 'y, x, -z'
5 'y+1/2, -x+1/2, z+1/2'
6 '-y+1/2, x+1/2, z+1/2'
7 'y, -x, -z'
8 '-y, x, -z'
9 'x+1/2, -y+1/2, -z+1/2'
10 '-x+1/2, y+1/2, -z+1/2'
11 'x, -y, z'
12 '-x, y, z'
13 '-x+1/2, -y+1/2, -z+1/2'
14 'x+1/2, y+1/2, -z+1/2'
15 '-x, -y, z'
16 'x, y, z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
O 0.25 0.25 0.0390(10) 0.0140(10) 0.25
Zr 0.75 0.25 0.75 0.0072(3) 0.125
loop_
_atom_type_symbol
O2-
Zr4+
