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data_23507-ICSD
#?2009 by Fachinformationszentrum Karlsruhe, and the U.S. Secretary of
#Commerce on behalf of the United States.  All rights reserved.
_database_code_ICSD                23507
_audit_creation_date               1980/01/01
_audit_update_record               2005/10/01
_chemical_name_systematic          'Iron Sulfate(VI) - Alpha'
_chemical_formula_structural       'Fe (S O4)'
_chemical_formula_sum              'Fe1 O4 S1'
_publ_section_title
;
Affinement de la structure de Fe S O4-alpha
;
loop_
_citation_id
_citation_journal_abbrev
_citation_year
_citation_journal_volume
_citation_page_first
_citation_page_last
_citation_journal_id_ASTM
primary
;
Bulletin de la Societe Francaise de Mineralogie et de
Cristallographie (72,1949-100,1977)
;
1970 93 190 194 BUFCAE
2 'Golden Book of Phase Transitions, Wroclaw' 2002 1 1 123 GBOPT5
_publ_author_name                  'Samaras, D.;Coing-Boyat, J.'
_cell_length_a                     5.252
_cell_length_b                     7.978
_cell_length_c                     6.59
_cell_angle_alpha                  90.
_cell_angle_beta                   90.
_cell_angle_gamma                  90.
_cell_volume                       276.12
_cell_formula_units_Z              4
_symmetry_space_group_name_H-M     'C m c m'
_symmetry_Int_Tables_number        63
_refine_ls_R_factor_all            .0591
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
  1        '-x, y, -z+.5'
  2        '-x, -y, z+.5'
  3        '-x, y, z'
  4        '-x, -y, -z'
  5        'x, -y, z+.5'
  6        'x, y, -z+.5'
  7        'x, -y, -z'
  8        'x, y, z'
  9        '-x+.5, y+.5, -z+.5'
10        '-x+.5, -y+.5, z+.5'
11        '-x+.5, y+.5, z'
12        '-x+.5, -y+.5, -z'
13        'x+.5, -y+.5, z+.5'
14        'x+.5, y+.5, -z+.5'
15        'x+.5, -y+.5, -z'
16        'x+.5, y+.5, z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
Fe2+        2
O2-        -2
S6+        6
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
Fe1 Fe2+ 4 a 0 0 0 1. 0
S1 S6+ 4 c 0 0.3479(15) 0.25 1. 0
O1 O2- 8 f 0 0.2481(24) 0.0644(30) 1. 0
O2 O2- 8 g 0.2036(32) 0.4539(20) 0.25 1. 0

#End of data_23507-ICSD
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2Â¥: Originally posted by ÔÂÖ»À¶ at 2014-10-14 18:40:15
data_23507-ICSD
#?2009 by Fachinformationszentrum Karlsruhe, and the U.S. Secretary of
#Commerce on behalf of the United States.  All rights reserved.
_database_code_ICSD                23507
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