The compound described by FeSO5 crystallizes in the orthorhombic Pnma space group. Fe(1) is bonded to one O(2), one O(3), two equivalent O(1), and two equivalent O(4) 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 33°. S(1) is bonded to one O(2), one O(3), and two equivalent O(1) atoms to form SO4 tetrahedra that share corners with four equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 38-40°. There are four 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 one Fe(1) and one S(1) atom. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to two equivalent Fe(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_FeSO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.499
_cell_length_b   7.108
_cell_length_c   7.357
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   339.883
_cell_formula_units_Z   4
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  0.250  0.127  0.752  1.0
  Fe  Fe1  1  0.250  0.627  0.748  1.0
  Fe  Fe2  1  0.750  0.873  0.248  1.0
  Fe  Fe3  1  0.750  0.373  0.252  1.0
  S  S4  1  0.250  0.873  0.130  1.0
  S  S5  1  0.250  0.373  0.370  1.0
  S  S6  1  0.750  0.127  0.870  1.0
  S  S7  1  0.750  0.627  0.630  1.0
  O  O8  1  0.069  0.373  0.250  1.0
  O  O9  1  0.431  0.873  0.250  1.0
  O  O10  1  0.569  0.627  0.750  1.0
  O  O11  1  0.931  0.127  0.750  1.0
  O  O12  1  0.931  0.627  0.750  1.0
  O  O13  1  0.569  0.127  0.750  1.0
  O  O14  1  0.431  0.373  0.250  1.0
  O  O15  1  0.069  0.873  0.250  1.0
  O  O16  1  0.250  0.202  0.487  1.0
  O  O17  1  0.250  0.702  0.013  1.0
  O  O18  1  0.750  0.798  0.513  1.0
  O  O19  1  0.750  0.298  0.987  1.0
  O  O20  1  0.750  0.952  0.984  1.0
  O  O21  1  0.750  0.452  0.516  1.0
  O  O22  1  0.250  0.048  0.016  1.0
  O  O23  1  0.250  0.548  0.484  1.0
  O  O24  1  0.250  0.377  0.822  1.0
  O  O25  1  0.250  0.877  0.678  1.0
  O  O26  1  0.750  0.623  0.178  1.0
  O  O27  1  0.750  0.123  0.322  1.0
[/CIF]
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The compound described by FeSO5 crystallizes in the orthorhombic Pnma space group. Fe(1) is bonded to one O(2), one O(3), two equivalent O(1), and two equivalent O(4) 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 33°. S(1) is bonded to one O(2), one O(3), and two equivalent O(1) atoms to form SO4 tetrahedra that share corners with four equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 38-40°. There are four 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 one Fe(1) and one S(1) atom. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to two equivalent Fe(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_FeSO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.499
_cell_length_b   7.108
_cell_length_c   7.357
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   339.883
_cell_formula_units_Z   4
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  0.250  0.127  0.752  1.0
  Fe  Fe1  1  0.250  0.627  0.748  1.0
  Fe  Fe2  1  0.750  0.873  0.248  1.0
  Fe  Fe3  1  0.750  0.373  0.252  1.0
  S  S4  1  0.250  0.873  0.130  1.0
  S  S5  1  0.250  0.373  0.370  1.0
  S  S6  1  0.750  0.127  0.870  1.0
  S  S7  1  0.750  0.627  0.630  1.0
  O  O8  1  0.069  0.373  0.250  1.0
  O  O9  1  0.431  0.873  0.250  1.0
  O  O10  1  0.569  0.627  0.750  1.0
  O  O11  1  0.931  0.127  0.750  1.0
  O  O12  1  0.931  0.627  0.750  1.0
  O  O13  1  0.569  0.127  0.750  1.0
  O  O14  1  0.431  0.373  0.250  1.0
  O  O15  1  0.069  0.873  0.250  1.0
  O  O16  1  0.250  0.202  0.487  1.0
  O  O17  1  0.250  0.702  0.013  1.0
  O  O18  1  0.750  0.798  0.513  1.0
  O  O19  1  0.750  0.298  0.987  1.0
  O  O20  1  0.750  0.952  0.984  1.0
  O  O21  1  0.750  0.452  0.516  1.0
  O  O22  1  0.250  0.048  0.016  1.0
  O  O23  1  0.250  0.548  0.484  1.0
  O  O24  1  0.250  0.377  0.822  1.0
  O  O25  1  0.250  0.877  0.678  1.0
  O  O26  1  0.750  0.623  0.178  1.0
  O  O27  1  0.750  0.123  0.322  1.0
[/CIF]
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