#------------------------------------------------------------------------------ #$Date: 2008-01-14 00:15:36 +0200 (Mon, 14 Jan 2008) $ #$Revision: 14 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/1000175.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_1000175 _chemical_name_systematic 'Rubidium aluminium tetrafluoride - $-beta' _chemical_formula_structural 'Rb Al F4' _chemical_formula_sum 'Al F4 Rb' _publ_section_title ; Rb Al F~4~: Structure of Its $-beta Metastable Form and Description of the Mechanism of Its Irreversible and Topotactic Phase Transition $- beta to $-alpha ; loop_ _publ_author_name 'Fourquet, J L' 'Plet, F' 'de=Pape, R' _journal_name_full 'Acta Crystallographica B (24,1968-38,1982)' _journal_coden_ASTM ACBCAR _journal_volume 36 _journal_year 1980 _journal_page_first 1997 _journal_page_last 2000 _cell_length_a 11.666(5) _cell_length_b 11.666(5) _cell_length_c 12.551(6) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 1708.1 _cell_formula_units_Z 20 _symmetry_space_group_name_H-M 'I -4 c 2' _symmetry_Int_Tables_number 120 _symmetry_cell_setting tetragonal loop_ _symmetry_equiv_pos_as_xyz 'x,y,z' '-x,-y,z' '-x,y,1/2+z' 'x,-y,1/2+z' '-y,x,-z' 'y,-x,-z' '-y,-x,1/2-z' 'y,x,1/2-z' '1/2+x,1/2+y,1/2+z' '1/2-x,1/2-y,1/2+z' '1/2-x,1/2+y,z' '1/2+x,1/2-y,z' '1/2-y,1/2+x,1/2-z' '1/2+y,1/2-x,1/2-z' '1/2-y,1/2-x,-z' '1/2+y,1/2+x,-z' loop_ _atom_type_symbol _atom_type_oxidation_number Rb1+ 1.000 Al3+ 3.000 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 Rb1 Rb1+ 4 a 0. 0. 0.25 1. 0 d Rb2 Rb1+ 16 i 0.3415(2) 0.8404(2) 0.6881 1. 0 d Al1 Al3+ 4 d 0.5 0. 0. 1. 0 d Al2 Al3+ 16 i 0.7926(1) 0.0763(1) 0.0007(7) 1. 0 d F1 F1- 16 i 0.3445(2) 0.0011(2) 0.0015(11) 1. 0 d F2 F1- 16 i 0.1419(2) 0.0667(2) 0.0012(16) 1. 0 d F3 F1- 16 i 0.0777(10) 0.2061(9) 0.1385(10) 1. 0 d F4 F1- 16 i -0.0801(9) -0.2111(9) -0.1400(8) 1. 0 d F5 F1- 8 h 0.2184(2) -0.2816(2) 0.5 1. 0 d F6 F1- 8 g 0. 0.5 0.1379(3) 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 Rb1 0.0158(3) 0.0061(22) 0. 0.0158(3) 0. 0.0241(6) Rb2 0.0320(11) -0.0059(2) 0.0104(11) 0.0174(9) 0.0027(10) 0.0226(3) Al1 0.0063(7) -0.0013(11) 0. 0.0063(7) 0. 0.0106(13) Al2 0.0059(6) 0.0004(5) 0.0045(26) 0.0061(7) 0.0059(38) 0.0116(7) F1 0.0082(13) -0.0022(10) 0.0083(42) 0.0119(13) 0.0110(53) 0.0285(20) F2 0.0108(15) 0.0025(10) -0.0066(62) 0.0075(13) 0.0062(71) 0.0398(20) F3 0.0351(26) -0.0019(18) 0.0010(21) 0.0181(23) -0.0062(21) 0.0233(22) F4 0.0198(49) -0.0041(36) -0.0014(33) 0.0178(42) 0.0048(31) 0.0024(38) F5 0.0099(11) 0.0006(14) 0.0019(68) 0.0099(11) -0.0019(68) 0.0281(23) F6 0.0081(57) -0.0103(19) 0. 0.0401(74) 0. 0.0096(19) _refine_ls_R_factor_all 0.0178