#------------------------------------------------------------------------------ #$Date: 2008-01-14 00:15:36 +0200 (Mon, 14 Jan 2008) $ #$Revision: 14 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/2013917.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_2013917 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2004 _journal_volume 60 _journal_page_first i37 _journal_page_last i39 _publ_section_title ; Tetragonal CeNbO~4~ at 1073 K in air and in vacuum ; loop_ _publ_author_name 'Skinner, Stephen J.' 'Brooks, Ian J. E.' 'Munnings, Christopher N.' _chemical_name_common 'cerium niobate' _chemical_formula_moiety 'Ce Nb O4' _chemical_formula_sum 'Ce Nb O4' _chemical_formula_structural 'Ce Nb O4' _chemical_formula_weight 297.024 _symmetry_cell_setting tetragonal _symmetry_space_group_name_H-M 'I 41/a' _symmetry_space_group_name_Hall '-I 4ad' loop_ _symmetry_equiv_pos_as_xyz 'x,y,z' '-y+3/4,x+1/4,z+1/4' '-x+1/2,-y,z+1/2' 'y+3/4,-x+3/4,z+3/4' '-x,-y,-z' 'y+1/4,-x+3/4,-z+3/4' 'x+1/2,y,-z+1/2' '-y+1/4,x+1/4,-z+1/4' 'x+1/2,y+1/2,z+1/2' '-y+1/4,x+3/4,z+3/4' '-x,-y+1/2,z' 'y+1/4,-x+1/4,z+1/4' '-x+1/2,-y+1/2,-z+1/2' 'y+3/4,-x+1/4,-z+1/4' 'x,y+1/2,-z' '-y+3/4,x+3/4,-z+3/4' _cell_length_a 5.37692(8) _cell_length_b 5.37692(8) _cell_length_c 11.59514(18) _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _cell_volume 335.230(8) _cell_formula_units_Z 4 _cell_measurement_temperature 1073 _exptl_crystal_density_diffrn 5.835 _diffrn_ambient_temperature 1073 loop_ _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 _atom_site_type_symbol Ce 0.0 0.25 0.625 0.0169(4) Uani 1.000 Ce Nb 0.0 0.25 0.125 0.0173(3) Uani 1.000 Nb O 0.16173(9) 0.49318(12) 0.21021(5) 0.0303(3) Uani 0.993(3) O loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Ce 0.0188(4) 0.0188(4) 0.0131(7) 0 0 0 Nb 0.0139(3) 0.0139(3) 0.0244(6) 0 0 0 O 0.0322(4) 0.0319(3) 0.0268(3) -0.0145(4) 0.0075(3) -0.0106(3) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag Ce Ce 2_455 3.95358(4) yes Ce O 5_566 2.5128(6) yes Ce O 3_565 2.4882(6) yes Nb O . 1.8553(5) yes