#------------------------------------------------------------------------------ #$Date: 2008-01-26 15:05:32 +0200 (Sat, 26 Jan 2008) $ #$Revision: 19 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/1008519.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_1008519 _chemical_name_systematic 'Hexapotassium tritin(III) arsenide' _chemical_formula_structural 'K6 Sn3 As5' _chemical_formula_sum 'As5 K6 Sn3' _publ_section_title ; Zintl-Phasen mit komplexen Anionen: Darstellung und Einkristallstrukturbestimmung von KSnAs und K~6~Sn~3~As~5~ ; loop_ _publ_author_name 'Klein, J' 'Eisenmann, B' _journal_name_full 'Materials Research Bulletin' _journal_coden_ASTM MRBUAC _journal_volume 23 _journal_year 1988 _journal_page_first 587 _journal_page_last 594 _cell_length_a 14.800(6) _cell_length_b 10.728(5) _cell_length_c 10.934(5) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 1736.0 _cell_formula_units_Z 4 _symmetry_space_group_name_H-M 'P m m n Z' _symmetry_Int_Tables_number 59 _symmetry_cell_setting orthorhombic loop_ _symmetry_equiv_pos_as_xyz 'x,y,z' '1/2-x,y,z' 'x,1/2-y,z' '1/2-x,1/2-y,z' '-x,-y,-z' '1/2+x,-y,-z' '-x,1/2+y,-z' '1/2+x,1/2+y,-z' loop_ _atom_type_symbol _atom_type_oxidation_number K1+ 1.000 Sn3+ 3.000 As3- -3.000 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 K1 K1+ 8 g 0.1015(2) 0.0440(3) 0.1042(3) 1. 0 d K2 K1+ 4 f 0.0297(3) 0.25 0.4124(5) 1. 0 d K3 K1+ 8 g 0.3990(2) 0.0488(3) 0.7003(3) 1. 0 d K4 K1+ 2 a 0.25 0.25 0.8992(9) 1. 0 d K5 K1+ 2 b 0.25 0.75 0.5839(7) 1. 0 d Sn1 Sn3+ 4 e 0.25 0.0808(1) 0.3952(1) 1. 0 d Sn2 Sn3+ 4 f 0.6240(1) 0.25 0.1193(1) 1. 0 d Sn3 Sn3+ 4 f 0.6492(1) 0.25 0.7337(1) 1. 0 d As1 As3- 4 e 0.25 0.9310(2) 0.8995(2) 1. 0 d As2 As3- 2 a 0.25 0.25 0.2172(3) 1. 0 d As3 As3- 2 a 0.25 0.25 0.5729(3) 1. 0 d As4 As3- 8 g 0.3936(1) 0.9419(1) 0.4071(1) 1. 0 d As5 As3- 4 f 0.5244(1) 0.25 0.9094(2) 1. 0 d _refine_ls_R_factor_all 0.075