The structure described by NiSO5 crystallizes in the monoclinic C2/c space group. Ni(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form NiO6 octahedra that share corners with two equivalent Ni(1)O6 octahedra and corners with four equivalent S(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 38°. S(1) is bonded to two equivalent O(2) and two equivalent O(3) atoms to form SO4 tetrahedra that share corners with four equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 42-50°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to two equivalent Ni(1) atoms. In the second O site, O(2) is bonded in a bent 120 degrees geometry to one Ni(1) and one S(1) atom. In the third O site, O(3) is bonded in a distorted bent 150 degrees geometry to one Ni(1) and one S(1) atom. is represented by the CIF file [CIF]
data_NiSO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.205
_cell_length_b   5.205
_cell_length_c   7.308
_cell_angle_alpha   107.553
_cell_angle_beta   107.553
_cell_angle_gamma   97.833
_symmetry_Int_Tables_number   1
_cell_volume   174.294
_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
  Ni  Ni0  1  0.000  0.000  0.500  1.0
  Ni  Ni1  1  0.000  0.000  0.000  1.0
  S  S2  1  0.659  0.341  0.750  1.0
  S  S3  1  0.341  0.659  0.250  1.0
  O  O4  1  0.079  0.921  0.750  1.0
  O  O5  1  0.921  0.079  0.250  1.0
  O  O6  1  0.667  0.134  0.854  1.0
  O  O7  1  0.866  0.333  0.646  1.0
  O  O8  1  0.333  0.866  0.146  1.0
  O  O9  1  0.134  0.667  0.354  1.0
  O  O10  1  0.375  0.277  0.598  1.0
  O  O11  1  0.723  0.625  0.902  1.0
  O  O12  1  0.625  0.723  0.402  1.0
  O  O13  1  0.277  0.375  0.098  1.0
[/CIF]
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The structure described by NiSO5 crystallizes in the monoclinic C2/c space group. Ni(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form NiO6 octahedra that share corners with two equivalent Ni(1)O6 octahedra and corners with four equivalent S(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 38°. S(1) is bonded to two equivalent O(2) and two equivalent O(3) atoms to form SO4 tetrahedra that share corners with four equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 42-50°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to two equivalent Ni(1) atoms. In the second O site, O(2) is bonded in a bent 120 degrees geometry to one Ni(1) and one S(1) atom. In the third O site, O(3) is bonded in a distorted bent 150 degrees geometry to one Ni(1) and one S(1) atom. is represented by the CIF file [CIF]
data_NiSO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.205
_cell_length_b   5.205
_cell_length_c   7.308
_cell_angle_alpha   107.553
_cell_angle_beta   107.553
_cell_angle_gamma   97.833
_symmetry_Int_Tables_number   1
_cell_volume   174.294
_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
  Ni  Ni0  1  0.000  0.000  0.500  1.0
  Ni  Ni1  1  0.000  0.000  0.000  1.0
  S  S2  1  0.659  0.341  0.750  1.0
  S  S3  1  0.341  0.659  0.250  1.0
  O  O4  1  0.079  0.921  0.750  1.0
  O  O5  1  0.921  0.079  0.250  1.0
  O  O6  1  0.667  0.134  0.854  1.0
  O  O7  1  0.866  0.333  0.646  1.0
  O  O8  1  0.333  0.866  0.146  1.0
  O  O9  1  0.134  0.667  0.354  1.0
  O  O10  1  0.375  0.277  0.598  1.0
  O  O11  1  0.723  0.625  0.902  1.0
  O  O12  1  0.625  0.723  0.402  1.0
  O  O13  1  0.277  0.375  0.098  1.0
[/CIF]
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