data_Schw1 _publ_requested_journal American Mineralogist _publ_contact_author_name 'A. Fernandez-Martinez' _publ_contact_author_address ;Institut Laue-Langevin 6 rue Jules Horowitz, B.P. 156 38042 Grenoble Cedex 9 France ; _publ_contact_author_email AFernandez-Martinez@lbl.gov _publ_contact_author_phone 510-486-7824 _audit_creation_method 'Created with Materials Studio' _audit_creation_date 2010-26-02 _audit_update_record 2010-26-02 _chemical_name_systematic 'Iron oxyhydroxysulfate' _chemical_formula_structural 'Fe16 O28 (SO4)4 H16' _chemical_formula_sum 'H4 O11 S1 Fe4' _chemical_name_mineral Schwertmannite _chemical_formula_weight 435.47 _symmetry_space_group_name_H-M 'P1' _symmetry_Int_Tables_number 1 _symmetry_cell_setting monoclinic _diffrn_radiation_probe X-ray _diffrn_radiation_type monochromatic _diffrn_radiation_wavelength 0.14252(1) _diffrn_source synchrotron _diffrn_source_type 'ESRF Beamline ID15' loop_ _symmetry_equiv_pos_as_xyz x,y,z _cell_length_a 10.752(8) _cell_length_b 6.036(2) _cell_length_c 10.497(6) _cell_angle_alpha 90.0 _cell_angle_beta 93.3(5) _cell_angle_gamma 90.0 _cell_volume 680.1(3) loop_ _atom_type_symbol _atom_type_oxidation_number Fe3+ 3 S6+ 6 O2- -2 H1+ 1 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_u_iso_or_equiv _atom_site_occupancy Fe1 Fe 0.345(5) 0 0.152(3) 0.002(2) 1.00 Fe2 Fe 0.140(5) 0 0.645(4) 0.002(2) 1.00 O1 O 0.288(8) 0 0.322(7) 0.009(1) 1.00 O2 O 0.043(8) 0 0.336(9) 0.009(1) 1.00 O3 O 0.335(9) 0 0.690(1) 0.009(1) 1.00 O4 O 0.325(6) 0 0.946(5) 0.009(1) 1.00 Fe3 Fe 0.857(7) 0.25 0.611(6) 0.002(2) 1.00 Fe4 Fe 0.700(4) 0.25 0.093(5) 0.002(2) 1.00 O5 O 0.787(5) 0.25 0.796(7) 0.009(1) 1.00 O6 O 0.540(1) 0.25 0.810(4) 0.009(1) 1.00 O7 O 0.861(6) 0.25 0.159(7) 0.009(1) 1.00 O8 O 0.824(6) 0.25 0.419(7) 0.009(1) 1.00 Fe5 Fe 0.669(5) 0 0.811(4) 0.002(2) 1.00 Fe6 Fe 0.866(4) 0 0.320(3) 0.002(2) 1.00 O9 O 0.711(5) 0 0.626(6) 0.009(1) 1.00 O10 O 0.956(6) 0 0.612(8) 0.009(1) 1.00 O11 O 0.664(5) 0 0.260(7) 0.009(1) 1.00 O12 O 0.674(7) 0 0.002(8) 0.009(1) 1.00 Fe7 Fe 0.151(4) 0.25 0.352(4) 0.002(2) 1.00 Fe8 Fe 0.344(3) 0.25 0.840(5) 0.002(2) 1.00 O13 O 0.211(6) 0.25 0.152(7) 0.009(1) 1.00 O14 O 0.456(7) 0.25 0.138(7) 0.009(1) 1.00 O15 O 0.165(6) 0.25 0.786(7) 0.009(1) 1.00 O16 O 0.175(7) 0.25 0.527(8) 0.009(1) 1.00 Fe9 Fe 0.337(5) 0.5 0.142(4) 0.002(2) 1.00 Fe10 Fe 0.144(4) 0.5 0.648(5) 0.002(2) 1.00 O17 O 0.288(5) 0.5 0.322(5) 0.009(1) 1.00 O18 O 0.043(7) 0.5 0.336(7) 0.009(1) 1.00 O19 O 0.335(8) 0.5 0.690(1) 0.009(1) 1.00 O20 O 0.325(3) 0.5 0.946(5) 0.009(1) 1.00 Fe11 Fe 0.846(3) 0.75 0.606(4) 0.002(2) 1.00 Fe12 Fe 0.696(4) 0.75 0.095(3) 0.002(2) 1.00 O21 O 0.787(6) 0.75 0.796(8) 0.009(1) 1.00 O22 O 0.542(7) 0.75 0.810(6) 0.009(1) 1.00 O23 O 0.857(1) 0.75 0.157(1) 0.009(1) 1.00 O24 O 0.824(7) 0.75 0.419(7) 0.009(1) 1.00 Fe13 Fe 0.666(4) 0.5 0.804(3) 0.002(2) 1.00 Fe14 Fe 0.865(5) 0.5 0.322(3) 0.002(2) 1.00 O25 O 0.711(6) 0.5 0.626(8) 0.009(1) 1.00 O26 O 0.956(7) 0.5 0.612(7) 0.009(1) 1.00 O27 O 0.664(6) 0.5 0.260(6) 0.009(1) 1.00 O28 O 0.674(6) 0.5 0.002(7) 0.009(1) 1.00 Fe15 Fe 0.153(5) 0.75 0.338(5) 0.002(2) 1.00 Fe16 Fe 0.363(4) 0.75 0.835(5) 0.002(2) 1.00 O29 O 0.211(6) 0.75 0.150(1) 0.009(1) 1.00 O30 O 0.456(6) 0.75 0.138(6) 0.009(1) 1.00 O31 O 0.165(7) 0.75 0.786(6) 0.009(1) 1.00 O32 O 0.175(6) 0.75 0.528(7) 0.009(1) 1.00 #Positions of 16 elements of H are undetermined #Positions of 12 elements of O are undetermined #Positions of 4 elements of S are undetermined #End of data_Schw1