The compound described by FeSO5 crystallizes in the monoclinic C2/c space group. Fe(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form FeO6 octahedra that share corners with two equivalent Fe(1)O6 octahedra and corners with four equivalent S(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 34°. S(1) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form SO4 tetrahedra that share corners with four equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 37-39°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Fe(1) and one S(1) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Fe(1) and one S(1) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to two equivalent Fe(1) atoms. is represented by the CIF card [CIF]
data_FeSO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.211
_cell_length_b   5.211
_cell_length_c   7.269
_cell_angle_alpha   109.055
_cell_angle_beta   112.916
_cell_angle_gamma   90.085
_symmetry_Int_Tables_number   1
_cell_volume   169.976
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Fe  Fe0  1  0.500  0.000  0.500  1.0
  Fe  Fe1  1  0.000  0.000  0.000  1.0
  S  S2  1  0.872  0.622  0.250  1.0
  S  S3  1  0.128  0.378  0.750  1.0
  O  O4  1  0.661  0.682  0.341  1.0
  O  O5  1  0.841  0.320  0.159  1.0
  O  O6  1  0.339  0.318  0.659  1.0
  O  O7  1  0.159  0.680  0.841  1.0
  O  O8  1  0.839  0.262  0.578  1.0
  O  O9  1  0.184  0.262  0.922  1.0
  O  O10  1  0.161  0.738  0.422  1.0
  O  O11  1  0.816  0.738  0.078  1.0
  O  O12  1  0.323  0.073  0.250  1.0
  O  O13  1  0.677  0.927  0.750  1.0
[/CIF]
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The compound described by FeSO5 crystallizes in the monoclinic C2/c space group. Fe(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form FeO6 octahedra that share corners with two equivalent Fe(1)O6 octahedra and corners with four equivalent S(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 34°. S(1) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form SO4 tetrahedra that share corners with four equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 37-39°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Fe(1) and one S(1) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Fe(1) and one S(1) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to two equivalent Fe(1) atoms. is represented by the CIF card [CIF]
data_FeSO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.211
_cell_length_b   5.211
_cell_length_c   7.269
_cell_angle_alpha   109.055
_cell_angle_beta   112.916
_cell_angle_gamma   90.085
_symmetry_Int_Tables_number   1
_cell_volume   169.976
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Fe  Fe0  1  0.500  0.000  0.500  1.0
  Fe  Fe1  1  0.000  0.000  0.000  1.0
  S  S2  1  0.872  0.622  0.250  1.0
  S  S3  1  0.128  0.378  0.750  1.0
  O  O4  1  0.661  0.682  0.341  1.0
  O  O5  1  0.841  0.320  0.159  1.0
  O  O6  1  0.339  0.318  0.659  1.0
  O  O7  1  0.159  0.680  0.841  1.0
  O  O8  1  0.839  0.262  0.578  1.0
  O  O9  1  0.184  0.262  0.922  1.0
  O  O10  1  0.161  0.738  0.422  1.0
  O  O11  1  0.816  0.738  0.078  1.0
  O  O12  1  0.323  0.073  0.250  1.0
  O  O13  1  0.677  0.927  0.750  1.0
[/CIF]
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