#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/30/02/2300202.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_2300202 loop_ _publ_author_name 'Wood, Ian G.' 'Vo\x}Fe~x~)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_volume 41 _journal_year 2008 _chemical_formula_sum Fe _chemical_formula_weight 55.85 _chemical_name_systematic ' ?' _space_group_IT_number 229 _symmetry_cell_setting cubic _symmetry_space_group_name_Hall '-I 4 2 3' _symmetry_space_group_name_H-M 'I m -3 m' _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _cell_formula_units_Z 2 _cell_length_a 2.8274(4) _cell_length_b 2.8274 _cell_length_c 2.8274 _cell_volume 22.60376 _[local]_cod_data_source_file ks5172.cif _[local]_cod_data_source_block PRL47388_ZRO2_phase_2 _[local]_cod_cif_authors_sg_H-M 'I m 3 m' loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 +z,+x,+y 3 +y,+z,+x 4 +x,+y,-z 5 -z,+x,+y 6 +y,-z,+x 7 -z,+x,-y 8 -y,-z,+x 9 +y,-z,-x 10 -x,+y,-z 11 -z,-x,+y 12 +x,-y,-z 13 +y,+x,+z 14 +z,+y,+x 15 +x,+z,+y 16 +y,+x,-z 17 -z,+y,+x 18 +x,-z,+y 19 -z,+y,-x 20 -x,-z,+y 21 +x,-z,-y 22 -y,+x,-z 23 -z,-y,+x 24 +y,-x,-z -1 -x,-y,-z -2 -z,-x,-y -3 -y,-z,-x -4 -x,-y,+z -5 +z,-x,-y -6 -y,+z,-x -7 +z,-x,+y -8 +y,+z,-x -9 -y,+z,+x -10 +x,-y,+z -11 +z,+x,-y -12 -x,+y,+z -13 -y,-x,-z -14 -z,-y,-x -15 -x,-z,-y -16 -y,-x,+z -17 +z,-y,-x -18 -x,+z,-y -19 +z,-y,+x -20 +x,+z,-y -21 -x,+z,+y -22 +y,-x,+z -23 +z,+y,-x -24 -y,+x,+z 101 +x+1/2,+y+1/2,+z+1/2 102 +z+1/2,+x+1/2,+y+1/2 103 +y+1/2,+z+1/2,+x+1/2 104 +x+1/2,+y+1/2,-z+1/2 105 -z+1/2,+x+1/2,+y+1/2 106 +y+1/2,-z+1/2,+x+1/2 107 -z+1/2,+x+1/2,-y+1/2 108 -y+1/2,-z+1/2,+x+1/2 109 +y+1/2,-z+1/2,-x+1/2 110 -x+1/2,+y+1/2,-z+1/2 111 -z+1/2,-x+1/2,+y+1/2 112 +x+1/2,-y+1/2,-z+1/2 113 +y+1/2,+x+1/2,+z+1/2 114 +z+1/2,+y+1/2,+x+1/2 115 +x+1/2,+z+1/2,+y+1/2 116 +y+1/2,+x+1/2,-z+1/2 117 -z+1/2,+y+1/2,+x+1/2 118 +x+1/2,-z+1/2,+y+1/2 119 -z+1/2,+y+1/2,-x+1/2 120 -x+1/2,-z+1/2,+y+1/2 121 +x+1/2,-z+1/2,-y+1/2 122 -y+1/2,+x+1/2,-z+1/2 123 -z+1/2,-y+1/2,+x+1/2 124 +y+1/2,-x+1/2,-z+1/2 -101 -x+1/2,-y+1/2,-z+1/2 -102 -z+1/2,-x+1/2,-y+1/2 -103 -y+1/2,-z+1/2,-x+1/2 -104 -x+1/2,-y+1/2,+z+1/2 -105 +z+1/2,-x+1/2,-y+1/2 -106 -y+1/2,+z+1/2,-x+1/2 -107 +z+1/2,-x+1/2,+y+1/2 -108 +y+1/2,+z+1/2,-x+1/2 -109 -y+1/2,+z+1/2,+x+1/2 -110 +x+1/2,-y+1/2,+z+1/2 -111 +z+1/2,+x+1/2,-y+1/2 -112 -x+1/2,+y+1/2,+z+1/2 -113 -y+1/2,-x+1/2,-z+1/2 -114 -z+1/2,-y+1/2,-x+1/2 -115 -x+1/2,-z+1/2,-y+1/2 -116 -y+1/2,-x+1/2,+z+1/2 -117 +z+1/2,-y+1/2,-x+1/2 -118 -x+1/2,+z+1/2,-y+1/2 -119 +z+1/2,-y+1/2,+x+1/2 -120 +x+1/2,+z+1/2,-y+1/2 -121 -x+1/2,+z+1/2,+y+1/2 -122 +y+1/2,-x+1/2,+z+1/2 -123 +z+1/2,+y+1/2,-x+1/2 -124 -y+1/2,+x+1/2,+z+1/2 loop_ _atom_type_symbol FE 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 FE FE1 0.0 0.0 0.0 0.005 Uiso 1.0 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_ _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 ? ? ? ? ? ? ? ? _cod_database_code 2300202