#------------------------------------------------------------------------------ #$Date: 2015-10-10 06:26:39 +0300 (Sat, 10 Oct 2015) $ #$Revision: 164690 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/53/68/1536818.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_1536818 loop_ _publ_author_name 'Koehler, J.' 'Roisnel, T.' 'van Wuellen, L.' 'Simon, A.' 'Cordier, S.' 'Somer, M.' 'Poulain, M.' _publ_section_title ; Structures and properties of Nb O F3 and Ta O F3 - with a remark to the O/F ordering in the Sn F4 type structure ; _journal_name_full 'Zeitschrift fuer Anorganische und Allgemeine Chemie' _journal_page_first 2683 _journal_page_last 2690 _journal_volume 628 _journal_year 2002 _chemical_formula_sum 'F3 Nb O' _chemical_name_systematic 'Nb O F3' _space_group_IT_number 139 _symmetry_space_group_name_Hall '-I 4 2' _symmetry_space_group_name_H-M 'I 4/m m m' _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 2 _cell_length_a 3.9675 _cell_length_b 3.9675 _cell_length_c 8.4033 _cell_volume 132.277 _citation_journal_id_ASTM ZAACAB _cod_data_source_file Koehler_ZAACAB_2002_815.cif _cod_data_source_block F3Nb1O1 _cod_original_cell_volume 132.2768 _cod_chemical_formula_sum_orig 'F3 Nb1 O1' _cod_database_code 1536818 loop_ _symmetry_equiv_pos_as_xyz x,y,z -y,x,z -x,-y,z y,-x,z x,-y,-z y,x,-z -x,y,-z -y,-x,-z -x,-y,-z y,-x,-z x,y,-z -y,x,-z -x,y,z -y,-x,z x,-y,z y,x,z x+1/2,y+1/2,z+1/2 -y+1/2,x+1/2,z+1/2 -x+1/2,-y+1/2,z+1/2 y+1/2,-x+1/2,z+1/2 x+1/2,-y+1/2,-z+1/2 y+1/2,x+1/2,-z+1/2 -x+1/2,y+1/2,-z+1/2 -y+1/2,-x+1/2,-z+1/2 -x+1/2,-y+1/2,-z+1/2 y+1/2,-x+1/2,-z+1/2 x+1/2,y+1/2,-z+1/2 -y+1/2,x+1/2,-z+1/2 -x+1/2,y+1/2,z+1/2 -y+1/2,-x+1/2,z+1/2 x+1/2,-y+1/2,z+1/2 y+1/2,x+1/2,z+1/2 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_U_iso_or_equiv Nb1 Nb+5 0 0 0 1 0.0 F1 F-1 0.5 0 0 0.725 0.0 O2 O-2 0 0 0.2196 0.225 0.0 F2 F-1 0 0 0.2196 0.775 0.0 O1 O-2 0.5 0 0 0.275 0.0