#------------------------------------------------------------------------------
#$Date: 2017-10-13 11:16:50 +0100 (Fri, 13 Oct 2017) $
#$Revision: 201980 $
#$URL: svn://www.crystallography.net/cod/cif/2/30/02/2300203.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_2300203
loop_
_publ_author_name
'Wood, Ian G.'
'Vo\<cadlo, Lidunka'
'Dobson, David P.'
'Price, G. David'
'Fortes, A. D.'
'Cooper, Frances J.'
'Neale, J. W.'
'Walker, Andrew M.'
'Marshall, W. G.'
'Tucker, M. G.'
'Francis, D. J.'
'Stone, H. J.'
'McCammon, C. A.'
_publ_section_title
;
 Thermoelastic properties of magnesiow\"ustite,
 (Mg~1{-~<i>x</i>}Fe~<i>x~</i>)O: determination of the
 Anderson--Gr\"uneisen parameter by time-of-flight neutron powder
 diffraction at simultaneous high pressures and temperatures
;
_journal_issue                   5
_journal_name_full               'Journal of Applied Crystallography'
_journal_page_first              886
_journal_page_last               896
_journal_paper_doi               10.1107/S0021889808025417
_journal_volume                  41
_journal_year                    2008
_chemical_formula_sum            'O2 Zr'
_chemical_formula_weight         123.22
_chemical_name_systematic        ' ?'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.0
_cell_angle_beta                 100.16(9)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   5.213(5)
_cell_length_b                   4.967(6)
_cell_length_c                   5.318(5)
_cell_volume                     135.5(2)
_cod_data_source_file            ks5172.cif
_cod_data_source_block           PRL47388_ZRO2_phase_3
_cod_original_cell_volume        135.53223
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               2300203
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x,+y+1/2,-z+1/2
-1 -x,-y,-z
-2 +x,-y+1/2,+z+1/2
loop_
_atom_site_type_symbol
_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
_atom_site_occupancy
ZR ZR1 0.2758 0.0411 0.2082 0.01 Uiso 1.0
O O2 0.0703 0.3359 0.3406 0.01 Uiso 1.0
O O3 0.4423 0.7549 0.4789 0.01 Uiso 1.0
loop_
_atom_type_symbol
O
ZR
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_2
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
? ? ? ? ? ? ? ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
? ? ? ? ? ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 4955305