#------------------------------------------------------------------------------ #$Date: 2024-08-03 10:56:24 +0300 (Sat, 03 Aug 2024) $ #$Revision: 293656 $ #$URL: file:///home/coder/svn-repositories/cod/cif/9/00/72/9007284.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_9007284 loop_ _publ_author_name 'Majzlan J' 'Stevens R' 'Boerio-Goates J' 'Woodfield B F' 'Navrotsky A' 'Burns P C' 'Crawford M K' 'Amos T G' _publ_section_title ;Thermodynamic properties, low-temperature heat-capacity anomalies, and single-crystal X-ray refinement of hydronium jarosite, (H3O)Fe3(SO4)2(OH)6 Note: Single-crystal X-ray diffraction refinement ; _journal_name_full 'Physics and Chemistry of Minerals' _journal_page_first 518 _journal_page_last 531 _journal_paper_doi 10.1007/s00269-004-0405-z _journal_volume 31 _journal_year 2004 _chemical_formula_sum 'Fe2.919 H6 O14.905 S2' _chemical_name_mineral 'Hydronium jarosite' _space_group_IT_number 166 _symmetry_space_group_name_Hall '-R 3 2"' _symmetry_space_group_name_H-M 'R -3 m :H' _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_length_a 7.3559 _cell_length_b 7.3559 _cell_length_c 17.0186 _cell_volume 797.491 _cell_formula_units_Z 3 _cod_depositor_comments ; Z value inserted according to given formula. Miguel. ; _cod_original_sg_symbol_H-M 'R -3 m' _cod_original_formula_sum 'S2 Fe2.919 O14.905 H6' _cod_database_code 9007284 loop_ _symmetry_equiv_pos_as_xyz x,y,z 2/3+x,1/3+y,1/3+z 1/3+x,2/3+y,2/3+z x,x-y,z 2/3+x,1/3+x-y,1/3+z 1/3+x,2/3+x-y,2/3+z y,x,-z 2/3+y,1/3+x,1/3-z 1/3+y,2/3+x,2/3-z -x+y,y,z 2/3-x+y,1/3+y,1/3+z 1/3-x+y,2/3+y,2/3+z -x,-x+y,-z 2/3-x,1/3-x+y,1/3-z 1/3-x,2/3-x+y,2/3-z -y,-x,z 2/3-y,1/3-x,1/3+z 1/3-y,2/3-x,2/3+z x-y,-y,-z 2/3+x-y,1/3-y,1/3-z 1/3+x-y,2/3-y,2/3-z y,-x+y,-z 2/3+y,1/3-x+y,1/3-z 1/3+y,2/3-x+y,2/3-z -x+y,-x,z 2/3-x+y,1/3-x,1/3+z 1/3-x+y,2/3-x,2/3+z -x,-y,-z 2/3-x,1/3-y,1/3-z 1/3-x,2/3-y,2/3-z -y,x-y,z 2/3-y,1/3+x-y,1/3+z 1/3-y,2/3+x-y,2/3+z x-y,x,-z 2/3+x-y,1/3+x,1/3-z 1/3+x-y,2/3+x,2/3-z loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_U_iso_or_equiv S 0.00000 0.00000 0.30780 1.00000 0.01200 Fe 0.16667 -0.16667 -0.16667 0.97300 0.01300 O1 0.00000 0.00000 0.39360 1.00000 0.01800 O2 0.22390 -0.22390 -0.05500 1.00000 0.01800 O3 0.12700 -0.12700 0.13510 1.00000 0.01900 O4 0.00000 0.00000 0.00000 0.90500 0.03200 H 0.16600 -0.16600 0.11600 1.00000 ? loop_ _cod_related_entry_id _cod_related_entry_database _cod_related_entry_code 1 AMCSD 0008875 2 AMCSD 0008877 loop_ _[local]_alternative_name_id _[local]_alternative_name_type _[local]_alternative_name_source _[local]_alternative_name_source_id _[local]_alternative_name_value 1 mineral AMCSD 0008875 "Hydronium jarosite" 2 mineral AMCSD 0008877 "Hydroniumjarosite" _database_code_amcsd 0008875