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############################################################################### # Bronsema, K.D.;de Boer, J.L.;Jellinek, F. (1986) # Zeitschrift fuer Anorg. und Allgemeine Chemie 540, 15-17 # On the structure of molybdenum diselenide and disulfide # # CIF by ICSD-for-WWW, Copyright 2003 FIZ-Karlsruhe & A.W.Hewat (hewat@ill.fr) # NOT TO BE PUBLISHED IN ANY FORM. See http://icsd.ill.fr/icsd/conditions.html ############################################################################### data_49801-ICSD _database_code_ICSD 49801 _audit_creation_date 1987-01-31 _chemical_name_systematic 'Molybdenum disulfide' _chemical_formula_structural 'Mo S2' _chemical_formula_sum 'Mo1 S2' _publ_section_title 'Mo1 S2' loop_ _citation_id _citation_journal_abbrev _citation_year _citation_journal_volume _citation_page_first _citation_page_last _citation_journal_id_ASTM primary 'Zeitschrift fuer Anorg. und Allgemeine C' 1986 540 15 17 ZAACAB loop_ _publ_author_name Bronsema, K.D.;de Boer, J.L.;Jellinek, F. _cell_length_a 3.16021 _cell_length_b 3.16021 _cell_length_c 12.294(4) _cell_angle_alpha 90. _cell_angle_beta 90. _cell_angle_gamma 120. _cell_volume 106.3307 _cell_formula_units_Z 2.000 _symmetry_space_group_name_H-M 'P 63/m m c' _symmetry_Int_Tables_number 194 _refine_ls_R_factor_all 0.1207 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x,y,z' 2 'x-y,-y,-z' 3 'x-y,-y,1/2+z' 4 '-y,x-y,1/2-z' 5 '-y,x-y,z' 6 'x,x-y,1/2-z' 7 'x,x-y,z' 8 'x-y,x,-z' 9 'x-y,x,1/2+z' 10 'y,x,-z' 11 'y,x,1/2+z' 12 'x,y,1/2-z' 13 '-x,-y,-z' 14 '-x+y,y,z' 15 '-x+y,y,1/2-z' 16 'y,-x+y,1/2+z' 17 'y,-x+y,-z' 18 '-x,-x+y,1/2+z' 19 '-x,-x+y,-z' 20 '-x+y,-x,z' 21 '-x+y,-x,1/2-z' 22 '-y,-x,z' 23 '-y,-x,1/2-z' 24 '-x,-y,1/2+z' loop_ _atom_type_symbol _atom_type_oxidation_number Mo4+ 4. S2- -2. 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_B_iso_or_equiv _atom_site_occupancy Mo1 Mo4+ 2 c 0.3333 0.6667 0.25 0. 1. S1 S2- 4 f 0.3333 0.6667 0.621(3) 0. 1. #End of data_49801-ICSD |
2Â¥2011-07-01 20:58:26
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3Â¥2011-07-01 23:34:59















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