#------------------------------------------------------------------------------ #$Date: 2011-09-10 06:16:28 +0300 (Sat, 10 Sep 2011) $ #$Revision: 25271 $ #$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/. 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_2013917 loop_ _publ_author_name 'Skinner, Stephen J.' 'Brooks, Ian J. E.' 'Munnings, Christopher N.' _publ_section_title ; Tetragonal CeNbO~4~ at 1073K in air and in vacuo ; _journal_issue 4 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first i37 _journal_page_last i39 _journal_volume 60 _journal_year 2004 _chemical_formula_moiety 'Ce Nb O4' _chemical_formula_structural 'Ce Nb O4' _chemical_formula_sum 'Ce Nb O4' _chemical_formula_weight 297.024 _chemical_name_common 'cerium niobate' _chemical_name_systematic 'cerium niobium tetraoxide' _space_group_IT_number 88 _symmetry_cell_setting tetragonal _symmetry_space_group_name_Hall '-I 4ad' _symmetry_space_group_name_H-M 'I 41/a :2' _atom_type_scat_source 'Atomic Data and Nuclear Data Tables 44, 191 (1990)' _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _cell_formula_units_Z 4 _cell_length_a 5.37692(8) _cell_length_b 5.37692(8) _cell_length_c 11.59514(18) _cell_measurement_temperature 1073 _cell_volume 335.230(9) _computing_structure_refinement GSAS _computing_structure_solution GSAS _diffrn_ambient_temperature 1073 _diffrn_measurement_device_type 'Polaris diffractometer at ISIS' _diffrn_radiation_type neutron _exptl_crystal_density_diffrn 5.835 _refine_ls_goodness_of_fit_all 1.83 _refine_ls_matrix_type full _refine_ls_number_parameters 49 _refine_ls_number_reflns 2884 _refine_ls_number_restraints 0 _refine_ls_shift/su_max 0.03 _refine_ls_shift/su_mean 0.00 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details ; 1/Yi ; _refine_ls_weighting_scheme calc _reflns_number_total 2884 _[local]_cod_data_source_file bc1031.cif _[local]_cod_data_source_block air _[local]_cod_cif_authors_sg_H-M 'I41/a , origin choice 2 at 0,1/4,1/8 from -4' _cod_original_cell_volume 335.230(8) _cod_database_code 2013917 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 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_ _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_ _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_3 _geom_angle _geom_angle_publ_flag O Ce O 2_555 3_565 73.030(10) no O Ce O 2_555 5_566 125.32(2) no O Ce O 2_555 6_455 75.53(2) no O Ce O 2_555 9_445 153.60(3) no O Ce O 2_555 12_455 80.99(3) no O Ce O 2_555 16_545 69.27(2) no O Ce O 3_565 6_455 99.070(10) no O Ce O 3_565 9_445 133.20(3) no O Nb O . 14_455 106.47(2) no O Nb O . 11_555 115.64(4) no Ce O Ce 3_564 4_454 104.47(2) no Ce O Nb 3_564 . 121.48(3) no Ce O Nb 4_454 . 129.05(2) no 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