#------------------------------------------------------------------------------ #$Date: 2014-07-11 17:35:18 +0300 (Fri, 11 Jul 2014) $ #$Revision: 120071 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/00/04/1000488.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_1000488 _chemical_name_systematic ; Strontium dialuminium bis(phosphate(V)) difluoride ; _chemical_formula_structural 'Sr Al2 (P O4)2 F2' _chemical_formula_sum 'Al2 F2 O8 P2 Sr' _publ_section_title ; Hydrothermal synthesis and crystal structure of Sr Al2 (P O4)2 F2: a new three-dimensional framework with channels delimited by a helical anionic border ; loop_ _publ_author_name 'Le Meins, J-M' 'Courbion, G' _journal_name_full ; European Journal of Solid State Inorganic Chemistry ; _journal_coden_ASTM EJSCE5 _journal_volume 35 _journal_year 1998 _journal_page_first 639 _journal_page_last 653 _cell_length_a 12.026(1) _cell_length_b 12.199(1) _cell_length_c 4.666(1) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 684.5 _cell_formula_units_Z 4 _symmetry_space_group_name_H-M 'P 21 21 21' _symmetry_Int_Tables_number 19 _symmetry_cell_setting orthorhombic loop_ _symmetry_equiv_pos_as_xyz 'x,y,z' '1/2-x,-y,1/2+z' '1/2+x,1/2-y,-z' '-x,1/2+y,1/2-z' loop_ _atom_type_symbol _atom_type_oxidation_number Sr2+ 2.000 Al3+ 3.000 P5+ 5.000 O2- -2.000 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 Sr1 Sr2+ 4 a 0.0043(1) 0.2366(1) 0.2512(1) 1. 0 d Al1 Al3+ 4 a 0.2501(1) 0.3936(1) 0.2527(3) 1. 0 d Al2 Al3+ 4 a 0.1439(1) -0.0027(1) 0.4953(2) 1. 0 d P1 P5+ 4 a 0.2403(1) 0.2168(1) 0.7545(2) 1. 0 d P2 P5+ 4 a -0.0342(1) -0.0010(1) -0.0269(2) 1. 0 d O1 O2- 4 a 0.0478(2) 0.0403(2) 0.2033(6) 1. 0 d O2 O2- 4 a 0.1953(2) 0.2821(2) 0.0114(6) 1. 0 d O3 O2- 4 a 0.4727(2) 0.0477(2) 0.2151(6) 1. 0 d O4 O2- 4 a 0.2940(2) 0.2938(2) 0.5322(6) 1. 0 d O5 O2- 4 a 0.1054(2) 0.4045(2) 0.4063(6) 1. 0 d O6 O2- 4 a 0.3957(2) 0.3979(2) 0.1010(6) 1. 0 d O7 O2- 4 a 0.1613(2) 0.8556(2) 0.3499(6) 1. 0 d O8 O2- 4 a 0.1423(2) 0.1493(3) 0.6318(6) 1. 0 d F1 F1- 4 a 0.2917(2) 0.5059(2) 0.4856(4) 1. 0 d F2 F1- 4 a 0.2622(2) 0.0386(2) 0.2840(5) 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 Sr1 0.0089(1) 0.0012(1) -0.0052(2) 0.0047(2) -0.0041(2) 0.0249(2) Al1 0.0064(4) -0.0002(3) 0.0007(4) 0.0021(4) .0000(5) 0.0037(4) Al2 0.0061(4) .0000(4) .0000(3) 0.0026(5) -0.0002(4) 0.0036(4) P1 0.0063(3) 0.0007(2) -0.0004(3) 0.0022(3) 0.0001(4) 0.0041(3) P2 0.0060(3) 0.0004(3) .0000(2) 0.0032(4) -0.0001(3) 0.0034(3) O1 0.009(1) .0000(8) -0.0035(9) 0.004(1) .000(1) 0.006(1) O2 0.009(1) 0.001(1) 0.002(1) 0.004(1) -0.002(1) 0.005(1) O3 0.009(9) -0.001(1) -0.004(9) 0.005(1) .000(1) 0.006(1) O4 0.008(1) .000(1) -0.001(1) 0.004(1) 0.001(1) 0.007(1) O5 0.008(1) -0.001(1) 0.0015(8) 0.001(1) -0.001(1) 0.006(1) O6 0.007(1) .000(1) 0.001(8) 0.002(1) 0.001(1) 0.007(1) O7 0.008(1) 0.001(1) 0.001(1) 0.002(1) -0.001(1) 0.008(1) O8 0.007(1) .000(1) -0.002(1) 0.003(1) -0.002(1) 0.011(1) F1 0.010(1) -0.0003(8) 0.0005(7) 0.004(1) -0.002(1) 0.007(1) F2 0.0086(8) -0.0004(7) 0.0026(8) 0.005(1) -0.0005(8) 0.007(1) _refine_ls_R_factor_all 0.039 _cod_database_code 1000488 _journal_paper_doi 10.1016/S0992-4361(99)80005-8