#------------------------------------------------------------------------------
#$Date: 2010-12-16 15:29:40 +0000 (Thu, 16 Dec 2010) $
#$Revision: 4085 $
#$URL: svn://www.crystallography.net/cod/cif/2/2300296.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_2300296
loop_
_publ_author_name
'Suzuki-Muresan, T.'
'Deniard, P.'
'Gautron, E.'
'Pet\<r\'i\<cek, V.'
'Jobic, S.'
'Grambow, B.'
_publ_section_title
;
 Minimization of absorption contrast for accurate amorphous phase
 quantification: application to ZrO~2~ nanoparticles
;
_journal_coeditor_code           CG5132
_journal_issue                   '5 Part 1'
_journal_name_full               'Journal of Applied Crystallography'
_journal_page_first              1092
_journal_page_last               1099
_journal_volume                  43
_journal_year                    2010
_chemical_formula_structural     'Zr O2'
_chemical_formula_sum            'O2 Zr'
_chemical_name_systematic        'Zirconium Oxide'
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 99.215(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.14770(10)
_cell_length_b                   5.2096(2)
_cell_length_c                   5.3164(2)
_cell_measurement_temperature    298
_cell_volume                     140.732(8)
_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        8.7
_pd_proc_ls_prof_wR_factor       11.5
_refine_ls_goodness_of_fit_all   1.3
_refine_ls_R_factor_all          1.37
_[local]_cod_data_source_file    cg5132.cif
_[local]_cod_data_source_block   monoclinic_zirconia
_[local]_cod_chemical_formula_sum_orig 'O2 Zr1'
_cod_original_cell_volume        140.735(8)
_cod_database_code               2300296
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y+1/2,z+1/2
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
O1 0.0680(10) 0.3290(10) 0.3420(10) 0.014(2) 1.
O2 0.4490(10) 0.7599(8) 0.4780(10) 0.017(3) 1.
Zr1 0.2753(2) 0.03990(10) 0.2091(2) 0.0045(3) 1.
loop_
_atom_type_symbol
O2-
Zr4+