#------------------------------------------------------------------------------ #$Date: 2014-07-11 17:35:18 +0300 (Fri, 11 Jul 2014) $ #$Revision: 120071 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/00/01/1000114.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_1000114 _chemical_name_systematic ; Potassium barium aluminium fluoride chloride (2.9/7.1/6/33/2) ; _chemical_formula_structural 'K2.908 Ba7.092 Al6 F33 Cl2' _chemical_formula_sum 'Al6 Ba7.092 Cl2 F33 K2.908' _publ_section_title ; Synthesis and structure approach of K~3~Ba~7~Al~6~F~33~Cl~2~ ; loop_ _publ_author_name 'Le Bail, A' 'Hemon-Ribaud, A' 'Courbion, G' _journal_name_full 'Journal of Solid State Chemistry' _journal_coden_ASTM JSSCBI _journal_volume 107 _journal_year 1993 _journal_page_first 234 _journal_page_last 244 _cell_length_a 18.863(4) _cell_length_b 18.863(2) _cell_length_c 7.636(2) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_volume 2353.0 _cell_formula_units_Z 3 _symmetry_space_group_name_H-M 'P -3 m 1' _symmetry_Int_Tables_number 164 _symmetry_cell_setting trigonal loop_ _symmetry_equiv_pos_as_xyz 'x,y,z' '-y,x-y,z' 'y-x,-x,z' '-y,-x,z' 'x,x-y,z' 'y-x,y,z' '-x,-y,-z' 'y,y-x,-z' 'x-y,x,-z' 'y,x,-z' '-x,y-x,-z' 'x-y,-y,-z' loop_ _atom_type_symbol _atom_type_oxidation_number Al3+ 3.000 Ba2+ 2.000 K1+ 1.000 Cl1- -1.000 F1- -1.000 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 Al1 Al3+ 6 i 0.1339(1) 0.8661(1) 0.7263(6) 1. 0 d Al2 Al3+ 6 i 0.2009(1) 0.7991(1) 0.3241(5) 1. 0 d Al3 Al3+ 6 i 0.5345(1) 0.4655(1) 0.1903(5) 1. 0 d Ba1 Ba2+ 6 i 0.75003(2) 0.24997(2) 0.2339(1) 1. 0 d Ba2 Ba2+ 6 i 0.08657(3) 0.91343(3) 0.2574(1) 0.891(6) 0 d K1 K1+ 6 i 0.08657(3) 0.91343(3) 0.2574(1) 0.109(6) 0 d Ba3 Ba2+ 6 i 0.42039(2) 0.57961(2) 0.2680(1) 0.852(6) 0 d K2 K1+ 6 i 0.42039(2) 0.57961(2) 0.2680(1) 0.148(6) 0 d K3 K1+ 6 g 0.33355(7) 0. 0. 0.650(5) 0 d Ba4 Ba2+ 6 g 0.33355(7) 0. 0. 0.350(5) 0 d K4 K1+ 6 h 0.32891(7) 0. 0.5 0.547(5) 0 d Ba5 Ba2+ 6 h 0.32891(7) 0. 0.5 0.453(5) 0 d Cl1 Cl1- 1 a 0. 0. 0. 1. 0 d Cl2 Cl1- 1 b 0. 0. 0.5 1. 0 d Cl3 Cl1- 2 d 0.3333 0.6667 0.4900(9) 1. 0 d Cl4 Cl1- 2 d 0.3333 0.6667 0.9932(9) 1. 0 d F1 F1- 12 j 0.2367(4) 0.3396(5) 0.2275(8) 1. 0 d F2 F1- 12 j 0.4349(3) 0.0036(5) 0.2787(7) 1. 0 d F3 F1- 12 j 0.2370(5) 0.3426(6) 0.7806(13) 0.63(1) 0 d F4 F1- 12 j 0.0378(5) 0.8304(6) 0.6165(16) 0.63(1) 0 d F5 F1- 12 j 0.1256(3) 0.4962(4) 0.9331(7) 1. 0 d F6 F1- 12 j 0.1601(3) 0.4542(3) 0.4508(7) 1. 0 d F7 F1- 3 e 0.5 0. 0. 1. 0 d F8 F1- 6 i 0.1604(3) 0.8396(3) 0.5056(12) 1. 0 d F9 F1- 6 i 0.1055(4) 0.8945(4) 0.9244(17) 1. 0 d F10 F1- 6 i 0.2399(3) 0.7601(3) 0.1637(13) 1. 0 d F11 F1- 6 i 0.5725(3) 0.4275(3) 0.3560(12) 1. 0 d F12 F1- 6 i 0.1781(6) 0.8219(6) 0.8464(27) 0.37(1) 0 d F13 F1- 12 j 0.0392(9) 0.7775(9) 0.7371(25) 0.37(1) 0 d F14 F1- 6 i 0.0844(7) 0.9156(7) 0.6271(26) 0.37(1) 0 d loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_22 _atom_site_aniso_U_23 _atom_site_aniso_U_33 Al1 0.0193(10) 0.0113(11) -0.0017(7) 0.0193(10) 0.0017(7) 0.0299(17) Al2 0.0166(10) 0.0026(12) -0.0004(7) 0.0166(10) 0.0004(7) 0.0198(15) Al3 0.0136(9) 0.0066(11) -0.0027(6) 0.0136(9) 0.0027(6) 0.0180(15) Ba1 0.0192(2) 0.0037(3) -0.0049(2) 0.0192(2) 0.0049(2) 0.0284(3) Ba2 0.0334(4) 0.0209(4) -0.0002(2) 0.0334(4) 0.0002(2) 0.0297(7) K1 0.0334(4) 0.0209(4) -0.0002(2) 0.0334(4) 0.0002(2) 0.0297(7) Ba3 0.0201(3) 0.0081(3) 0.0019(2) 0.0201(3) -0.0019(2) 0.0209(4) K2 0.0201(3) 0.0081(3) 0.0019(2) 0.0201(3) -0.0019(2) 0.0209(4) K3 0.0277(7) 0.0130(4) 0.0031(3) 0.0261(8) 0.0062(6) 0.0218(6) Ba4 0.0277(7) 0.0130(4) 0.0031(3) 0.0261(8) 0.0062(6) 0.0218(6) K4 0.0234(6) 0.0092(3) -0.0026(2) 0.0184(6) -0.0052(4) 0.0229(5) Ba5 0.0234(6) 0.0092(3) -0.0026(2) 0.0184(6) -0.0052(4) 0.0229(5) Cl1 0.0378(34) 0.0189(17) 0. 0.0378(34) 0. 0.0421(54) Cl2 0.0326(33) 0.0163(17) 0. 0.0326(33) 0. 0.1125(114) Cl3 0.0202(17) 0.0101(9) 0. 0.0202(17) 0. 0.0260(23) Cl4 0.028(2) 0.014(1) 0. 0.028(2) 0. 0.0252(22) F1 0.0438(35) 0.0402(36) 0.0015(30) 0.0718(44) -0.0135(372) 0.0323(25) F2 0.0268(26) 0.0145(25) 0.0117(25) 0.0457(29) 0.0132(32) 0.0278(21) F3 0.0266(41) 0.0169(34) -0.0210(41) 0.0302(40) -0.0082(42) 0.0416(45) F4 0.0194(40) 0.0163(40) -0.0008(47) 0.0418(57) 0.0123(56) 0.0852(85) F5 0.0228(24) 0.0180(22) 0.0011(22) 0.0340(27) 0.0058(24) 0.0386(29) F6 0.0264(22) 0.0199(21) -0.0018(21) 0.0318(26) -0.0028(21) 0.0315(25) F7 0.0273(35) 0.0142(24) -0.0053(22) 0.0284(49) -0.0106(45) 0.0248(45) F8 0.0527(39) 0.0302(45) 0.0022(21) 0.0527(39) -0.0022(21) 0.0258(33) F9 0.1765(136) 0.1520(45) 0.0101(32) 0.1765(136) -0.0101(32) 0.0559(73) F10 0.0542(41) 0.0162(49) 0.0122(27) 0.0542(41) -0.0122(27) 0.0392(44) F11 0.0438(34) 0.0173(41) -0.0210(24) 0.0438(34) 0.0210(24) 0.0459(50) F12 0.1779(360) 0.174(37) -0.0010(37) 0.1779(360) 0.0010(37) 0.0167(89) F13 0.0489(96) -0.0074(63) 0.0088(95) 0.0278(73) 0.0076(80) 0.0599(106) F14 0.0319(74) 0.0116(86) -0.0098(46) 0.0319(74) 0.0098(46) 0.0300(94) _refine_ls_R_factor_all 0.03 _cod_database_code 1000114 _journal_paper_doi 10.1006/jssc.1993.1343