#------------------------------------------------------------------------------ #$Date: 2013-03-28 18:17:04 +0200 (Thu, 28 Mar 2013) $ #$Revision: 77586 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/00/87/1008747.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_1008747 loop_ _publ_author_name 'Boudjada, A' 'Guitel, J C' _publ_section_title ; Ytructure cristalline d'un orthoarseniate acide de fer(III) pentahydrate: Fe (H2 As O4)3 (H2 O)5 ; _journal_coden_ASTM ACBCAR _journal_name_full 'Acta Crystallographica B (24,1968-38,1982)' _journal_page_first 1402 _journal_page_last 1405 _journal_volume 37 _journal_year 1981 _chemical_compound_source 'synthetic from solution' _chemical_formula_structural 'Fe (H2 As O4)3 (H2 O)5' _chemical_formula_sum 'As3 Fe H16 O17' _chemical_name_mineral Kaatialaite _chemical_name_systematic ; Iron(III) tris(dihydrogenarsenate) pentahydrate ; _symmetry_cell_setting monoclinic _symmetry_Int_Tables_number 14 _symmetry_space_group_name_H-M 'P 1 21/n 1' _cell_angle_alpha 90 _cell_angle_beta 91.8(8) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 15.25(3) _cell_length_b 19.59999(5000) _cell_length_c 4.72(5) _cell_volume 1410.1 _exptl_crystal_density_meas 2.58 _refine_ls_R_factor_all 0.058 _[local]_cod_chemical_formula_sum_orig 'H16 As3 Fe O17' _cod_database_code 1008747 loop_ _symmetry_equiv_pos_as_xyz x,y,z 1/2+x,1/2-y,1/2+z -x,-y,-z 1/2-x,1/2+y,1/2-z 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 As1 As5+ 4 e 0.19740(8) 0.08334(6) 0.1240(3) 1. 0 d As2 As5+ 4 e 0.22209(8) 0.28278(7) 0.1129(3) 1. 0 d As3 As5+ 4 e 0.42678(8) 0.16266(7) 0.1394(3) 1. 0 d Fe1 Fe3+ 4 e 0.2802(1) 0.17815(9) 0.6309(4) 1. 0 d O1 O2- 4 e 0.1846(5) 0.1397(4) 0.378(2) 1. 0 d O2 O2- 4 e 0.2682(6) 0.0953(4) -0.128(2) 1. 0 d O3 O2- 4 e 0.0932(6) 0.0738(5) -0.008(2) 1. 1 d O4 O2- 4 e 0.2248(5) 0.0073(5) 0.269(2) 1. 1 d O5 O2- 4 e 0.1966(5) 0.2260(4) -0.133(2) 1. 0 d O6 O2- 4 e 0.1238(6) 0.3106(5) 0.235(2) 1. 1 d O7 O2- 4 e 0.2866(5) 0.2622(4) 0.386 1. 0 d O8 O2- 4 e 0.2720(7) 0.3520(5) -0.020(2) 1. 1 d O9 O2- 4 e 0.3654(5) 0.1307(4) 0.388(2) 1. 0 d O10 O2- 4 e 0.4857(6) 0.0974(6) 0.013(2) 1. 1 d O11 O2- 4 e 0.3797(5) 0.2075(5) -0.115(2) 1. 0 d O12 O2- 4 e 0.5042(6) 0.2125(5) 0.302(2) 1. 1 d O13 O2- 4 e 0.5170(6) 0.3251(5) 0.042(2) 1. 2 d O14 O2- 4 e 0.9222(6) 0.4867(5) 0.127(2) 1. 2 d O15 O2- 4 e 0.9171(7) 0.0242(5) 0.382(2) 1. 2 d O16 O2- 4 e 0.6806(6) 0.0771(5) 0.087(2) 1. 2 d O17 O2- 4 e 0.9216(6) 0.1408(5) 0.055(2) 1. 2 d H1 H1+ 4 e -1. -1. -1. 16. 0 dum loop_ _atom_type_symbol _atom_type_oxidation_number As5+ 5.000 Fe3+ 3.000 O2- -2.000 H1+ 1.000