#------------------------------------------------------------------------------ #$Date: 2014-07-11 17:35:18 +0300 (Fri, 11 Jul 2014) $ #$Revision: 120071 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/00/87/1008741.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_1008741 _chemical_name_systematic 'Hydrogen niobium selenide (0.07/1/2)' _chemical_formula_structural 'H0.07 Nb Se2' _chemical_formula_sum 'H0.07 Nb Se2' _[local]_cod_chemical_formula_sum_orig 'H.07 Nb Se2' _publ_section_title ; X-ray and neutron diffraction studies of the formation and structure of hydrogen intercalated 2H - Nb Se2 phases ; loop_ _publ_author_name 'Kulikov, L M' 'Semjonov-Kobzar, A A' 'Antonova, M M' 'Chechovsky, A A' 'Akselrud, L G' 'Skolozdra, R V' 'Fruchart, D' 'Soubeyroux, J L' _journal_name_full 'Journal of Alloys Compd.' _journal_coden_ASTM JALCEU _journal_volume 244 _journal_year 1996 _journal_page_first 11 _journal_page_last 15 _cell_length_a 3.4461(1) _cell_length_b 3.4461(1) _cell_length_c 12.5810(4) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_volume 129.4 _cell_formula_units_Z 2 _symmetry_space_group_name_H-M 'P 63/m m c' _symmetry_Int_Tables_number 194 _symmetry_cell_setting hexagonal loop_ _symmetry_equiv_pos_as_xyz 'x,y,z' '-y,x-y,z' 'y-x,-x,z' '-y,-x,z' 'y-x,y,z' 'x,x-y,z' '-x,-y,-z' 'y,y-x,-z' 'x-y,x,-z' 'y,x,-z' 'x-y,-y,-z' '-x,y-x,-z' '-x,-y,1/2+z' 'y,y-x,1/2+z' 'x-y,x,1/2+z' 'y,x,1/2+z' 'x-y,-y,1/2+z' '-x,y-x,1/2+z' 'x,y,1/2-z' '-y,x-y,1/2-z' 'y-x,-x,1/2-z' '-y,-x,1/2-z' 'y-x,y,1/2-z' 'x,x-y,1/2-z' loop_ _atom_type_symbol _atom_type_oxidation_number Nb4+ 4.000 Se2- -2.000 H0 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 Nb1 Nb4+ 2 c 0.3333 0.6667 0.25 1. 0 d Se1 Se2- 4 f 0.3333 0.6667 0.6155(2) 1. 0 d H1 H0 24 l -1. -1. -1. 0.0058 0 dum _refine_ls_R_factor_all 0.094 _cod_database_code 1008741 _journal_paper_doi 10.1016/S0925-8388(96)02427-9