#------------------------------------------------------------------------------ #$Date: 2014-07-11 15:35:18 +0100 (Fri, 11 Jul 2014) $ #$Revision: 120071 $ #$URL: svn://www.crystallography.net/cod/cif/1/00/86/1008634.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_1008634 _chemical_name_systematic 'Neodymium iron boride (19/68/68)' _chemical_formula_structural 'Nd19 Fe68 B68' _chemical_formula_sum 'B68 Fe68 Nd19' _publ_section_title ; Nd~1+e~ Fe~4~ B~4~: A composition-modulated compound with incommensurate composite crystal structure. ; _space_group_IT_number 86 _symmetry_space_group_name_Hall '-P 4bc' _symmetry_space_group_name_H-M 'P 42/n :2' _[local]_cod_cif_authors_sg_H-M 'P 42/n Z' loop_ _publ_author_name 'Bezinge, A' 'Yvon, K' 'Braun, H F' 'Muller, J' 'Nissen, H U' _journal_name_full ; Physical Review, Serie 3. B - Condensed Matter (18,1978-) ; _journal_coden_ASTM PRBMDO _journal_volume 36 _journal_year 1987 _journal_page_first 1406 _journal_page_last 1414 _cell_length_a 7.1226(1) _cell_length_b 7.1226(1) _cell_length_c 66.2(1) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 3358.4 _cell_formula_units_Z 2 _symmetry_cell_setting tetragonal loop_ _symmetry_equiv_pos_as_xyz 'x,y,z' '1/2-x,1/2-y,z' '-y,1/2+x,1/2+z' '1/2+y,-x,1/2+z' '-x,-y,-z' '1/2+x,1/2+y,-z' 'y,1/2-x,1/2-z' '1/2-y,x,1/2-z' loop_ _atom_type_symbol _atom_type_oxidation_number Nd0 0.000 Fe0 0.000 B0 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_symmetry_multiplicity _atom_site_Wyckoff_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_attached_hydrogens _atom_site_calc_flag Nd1 Nd0 4 f 0.75 0.75 0.04 1. 0 d Nd2 Nd0 4 f 0.75 0.75 0.0925 1. 0 d Nd3 Nd0 4 f 0.75 0.75 0.1444 1. 0 d Nd4 Nd0 4 f 0.75 0.75 0.1967 1. 0 d Nd5 Nd0 2 b 0.75 0.75 0.25 1. 0 d Nd6 Nd0 4 f 0.75 0.75 0.5134 1. 0 d Nd7 Nd0 4 f 0.75 0.75 0.5662 1. 0 d Nd8 Nd0 4 f 0.75 0.75 0.6184 1. 0 d Nd9 Nd0 4 f 0.75 0.75 0.6708 1. 0 d Nd10 Nd0 4 f 0.75 0.75 0.7234 1. 0 d Fe1 Fe0 8 g 0.129(1) 0.632(1) 0.0210(1) 1. 0 d Fe2 Fe0 8 g 0.136(1) 0.884(1) 0.0505(1) 1. 0 d Fe3 Fe0 8 g 0.137(1) 0.623(1) 0.0805(1) 1. 0 d Fe4 Fe0 8 g 0.127(1) 0.872(1) 0.1100(1) 1. 0 d Fe5 Fe0 8 g 0.133(1) 0.609(1) 0.1401(1) 1. 0 d Fe6 Fe0 8 g 0.126(1) 0.863(1) 0.1686(1) 1. 0 d Fe7 Fe0 8 g 0.142(1) 0.604(1) 0.1980(1) 1. 0 d Fe8 Fe0 8 g 0.120(1) 0.869(1) 0.2271(1) 1. 0 d Fe9 Fe0 8 g 0.143(1) 0.622(1) 0.2561(1) 1. 0 d Fe10 Fe0 8 g 0.119(1) 0.872(1) 0.2859(1) 1. 0 d Fe11 Fe0 8 g 0.137(1) 0.628(1) 0.3153(1) 1. 0 d Fe12 Fe0 8 g 0.134(1) 0.883(1) 0.3456(1) 1. 0 d Fe13 Fe0 8 g 0.128(1) 0.626(1) 0.3747(1) 1. 0 d Fe14 Fe0 8 g 0.143(1) 0.888(1) 0.4042(1) 1. 0 d Fe15 Fe0 8 g 0.113(1) 0.630(1) 0.4334(1) 1. 0 d Fe16 Fe0 8 g 0.145(1) 0.878(1) 0.4627(1) 1. 0 d Fe17 Fe0 8 g 0.108(1) 0.632(1) 0.4916(1) 1. 0 d B1 B0 8 g 0.525(3) 0.423(3) 0.0383(3) 1. 0 d B2 B0 8 g 0.554(3) 0.419(3) 0.0943(4) 1. 0 d B3 B0 8 g 0.618(9) 0.334(9) 0.1489(10) 1. 0 d B4 B0 8 g 0.678(13) 0.553(13) 0.2000(13) 1. 0 d B5 B0 8 g 0.679(18) 0.486(18) 0.2511(19) 1. 0 d B6 B0 8 g 0.594(10) 0.475(10) 0.3296(10) 1. 0 d B7 B0 8 g 0.586(5) 0.417(5) 0.3901(5) 1. 0 d B8 B0 8 g 0.581(15) 0.361(15) 0.4671(16) 1. 0 d B9 B0 8 g 0.558(4) 0.402(4) 0.5087(4) 1. 0 d B10 B0 8 g 0.607(10) 0.314(10) 0.5422(10) 1. 0 d B11 B0 8 g 0.554(3) 0.422(3) 0.6266(3) 1. 0 d B12 B0 8 g 0.580(3) 0.429(3) 0.6846(3) 1. 0 d B13 B0 8 g 0.586(2) 0.452(2) 0.7434(2) 1. 0 d B14 B0 8 g 0.578(4) 0.458(4) 0.8026(4) 1. 0 d B15 B0 8 g 0.578(3) 0.451(3) 0.8603(4) 1. 0 d B16 B0 8 g 0.555(4) 0.420(4) 0.9207(4) 1. 0 d B17 B0 8 g 0.550(3) 0.434(3) 0.9779(4) 1. 0 d _refine_ls_R_factor_all 0.12 _cod_database_code 1008634 _journal_paper_doi 10.1103/PhysRevB.36.1406