The crystal structure described by NiSO4 crystallizes in the orthorhombic Cmcm space group. Ni(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form NiO6 octahedra that share corners with six equivalent S(1)O4 tetrahedra and edges with two equivalent Ni(1)O6 octahedra. S(1) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form SO4 tetrahedra that share corners with six equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 47-53°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to two equivalent Ni(1) and one S(1) atom. In the second O site, O(2) is bonded in a distorted bent 120 degrees geometry to one Ni(1) and one S(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_NiSO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.695
_cell_length_b   4.695
_cell_length_c   6.265
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   113.461
_symmetry_Int_Tables_number   1
_cell_volume   126.701
_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  0.649  0.351  0.250  1.0
  S  S3  1  0.351  0.649  0.750  1.0
  O  O4  1  0.229  0.300  0.750  1.0
  O  O5  1  0.771  0.700  0.250  1.0
  O  O6  1  0.300  0.229  0.250  1.0
  O  O7  1  0.700  0.771  0.750  1.0
  O  O8  1  0.251  0.749  0.945  1.0
  O  O9  1  0.749  0.251  0.445  1.0
  O  O10  1  0.749  0.251  0.055  1.0
  O  O11  1  0.251  0.749  0.555  1.0
[/CIF]
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The crystal structure described by NiSO4 crystallizes in the orthorhombic Cmcm space group. Ni(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form NiO6 octahedra that share corners with six equivalent S(1)O4 tetrahedra and edges with two equivalent Ni(1)O6 octahedra. S(1) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form SO4 tetrahedra that share corners with six equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 47-53°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to two equivalent Ni(1) and one S(1) atom. In the second O site, O(2) is bonded in a distorted bent 120 degrees geometry to one Ni(1) and one S(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_NiSO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.695
_cell_length_b   4.695
_cell_length_c   6.265
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   113.461
_symmetry_Int_Tables_number   1
_cell_volume   126.701
_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  0.649  0.351  0.250  1.0
  S  S3  1  0.351  0.649  0.750  1.0
  O  O4  1  0.229  0.300  0.750  1.0
  O  O5  1  0.771  0.700  0.250  1.0
  O  O6  1  0.300  0.229  0.250  1.0
  O  O7  1  0.700  0.771  0.750  1.0
  O  O8  1  0.251  0.749  0.945  1.0
  O  O9  1  0.749  0.251  0.445  1.0
  O  O10  1  0.749  0.251  0.055  1.0
  O  O11  1  0.251  0.749  0.555  1.0
[/CIF]
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