The material structure described by Ni(SO4)2 crystallizes in the trigonal R3 space group. There are three inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to three equivalent O(1) and three equivalent O(4) atoms to form NiO6 octahedra that share corners with three equivalent S(1)O4 tetrahedra and corners with three equivalent S(2)O4 tetrahedra. In the second Ni site, Ni(2) is bonded to three equivalent O(7) and three equivalent O(8) atoms to form NiO6 octahedra that share corners with three equivalent S(1)O4 tetrahedra and corners with three equivalent S(2)O4 tetrahedra. In the third Ni site, Ni(3) is bonded to three equivalent O(3) and three equivalent O(5) atoms to form NiO6 octahedra that share corners with three equivalent S(1)O4 tetrahedra and corners with three equivalent S(2)O4 tetrahedra. There are two inequivalent S sites. In the first S site, S(1) is bonded to one O(2), one O(3), one O(4), and one O(8) atom to form SO4 tetrahedra that share  a cornercorner with one Ni(1)O6 octahedra,  a cornercorner with one Ni(2)O6 octahedra, and  a cornercorner with one Ni(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 28-43°. In the second S site, S(2) is bonded to one O(1), one O(5), one O(6), and one O(7) atom to form SO4 tetrahedra that share  a cornercorner with one Ni(1)O6 octahedra,  a cornercorner with one Ni(2)O6 octahedra, and  a cornercorner with one Ni(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 27-44°. There are eight inequivalent O sites. In the first O site, O(4) is bonded in a distorted bent 150 degrees geometry to one Ni(1) and one S(1) atom. In the second O site, O(5) is bonded in a bent 150 degrees geometry to one Ni(3) and one S(2) atom. In the third O site, O(6) is bonded in a single-bond geometry to one S(2) atom. In the fourth O site, O(7) is bonded in a distorted bent 150 degrees geometry to one Ni(2) and one S(2) atom. In the fifth O site, O(8) is bonded in a bent 150 degrees geometry to one Ni(2) and one S(1) atom. In the sixth O site, O(1) is bonded in a bent 150 degrees geometry to one Ni(1) and one S(2) atom. In the seventh O site, O(2) is bonded in a single-bond geometry to one S(1) atom. In the eighth O site, O(3) is bonded in a bent 150 degrees geometry to one Ni(3) and one S(1) atom. is represented by the CIF file [CIF]
data_Ni(SO4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.006
_cell_length_b   9.006
_cell_length_c   9.006
_cell_angle_alpha   56.232
_cell_angle_beta   56.232
_cell_angle_gamma   56.232
_symmetry_Int_Tables_number   1
_cell_volume   471.455
_cell_formula_units_Z   3
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  0.356  0.356  0.356  1.0
  Ni  Ni1  1  0.644  0.644  0.644  1.0
  Ni  Ni2  1  0.851  0.851  0.851  1.0
  S  S3  1  0.745  0.043  0.465  1.0
  S  S4  1  0.043  0.465  0.745  1.0
  S  S5  1  0.465  0.745  0.043  1.0
  S  S6  1  0.542  0.250  0.959  1.0
  S  S7  1  0.959  0.542  0.250  1.0
  S  S8  1  0.250  0.959  0.542  1.0
  O  O9  1  0.303  0.105  0.513  1.0
  O  O10  1  0.513  0.303  0.105  1.0
  O  O11  1  0.949  0.006  0.335  1.0
  O  O12  1  0.105  0.513  0.303  1.0
  O  O13  1  0.721  0.026  0.650  1.0
  O  O14  1  0.620  0.236  0.380  1.0
  O  O15  1  0.236  0.380  0.620  1.0
  O  O16  1  0.006  0.335  0.949  1.0
  O  O17  1  0.380  0.620  0.236  1.0
  O  O18  1  0.674  0.049  0.985  1.0
  O  O19  1  0.357  0.277  0.972  1.0
  O  O20  1  0.972  0.357  0.277  1.0
  O  O21  1  0.026  0.650  0.721  1.0
  O  O22  1  0.650  0.721  0.026  1.0
  O  O23  1  0.335  0.949  0.006  1.0
  O  O24  1  0.623  0.379  0.763  1.0
  O  O25  1  0.985  0.674  0.049  1.0
  O  O26  1  0.763  0.623  0.379  1.0
  O  O27  1  0.379  0.763  0.623  1.0
  O  O28  1  0.277  0.972  0.357  1.0
  O  O29  1  0.896  0.489  0.695  1.0
  O  O30  1  0.049  0.985  0.674  1.0
  O  O31  1  0.489  0.695  0.896  1.0
  O  O32  1  0.695  0.896  0.489  1.0
[/CIF]
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The material structure described by Ni(SO4)2 crystallizes in the trigonal R3 space group. There are three inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to three equivalent O(1) and three equivalent O(4) atoms to form NiO6 octahedra that share corners with three equivalent S(1)O4 tetrahedra and corners with three equivalent S(2)O4 tetrahedra. In the second Ni site, Ni(2) is bonded to three equivalent O(7) and three equivalent O(8) atoms to form NiO6 octahedra that share corners with three equivalent S(1)O4 tetrahedra and corners with three equivalent S(2)O4 tetrahedra. In the third Ni site, Ni(3) is bonded to three equivalent O(3) and three equivalent O(5) atoms to form NiO6 octahedra that share corners with three equivalent S(1)O4 tetrahedra and corners with three equivalent S(2)O4 tetrahedra. There are two inequivalent S sites. In the first S site, S(1) is bonded to one O(2), one O(3), one O(4), and one O(8) atom to form SO4 tetrahedra that share  a cornercorner with one Ni(1)O6 octahedra,  a cornercorner with one Ni(2)O6 octahedra, and  a cornercorner with one Ni(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 28-43°. In the second S site, S(2) is bonded to one O(1), one O(5), one O(6), and one O(7) atom to form SO4 tetrahedra that share  a cornercorner with one Ni(1)O6 octahedra,  a cornercorner with one Ni(2)O6 octahedra, and  a cornercorner with one Ni(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 27-44°. There are eight inequivalent O sites. In the first O site, O(4) is bonded in a distorted bent 150 degrees geometry to one Ni(1) and one S(1) atom. In the second O site, O(5) is bonded in a bent 150 degrees geometry to one Ni(3) and one S(2) atom. In the third O site, O(6) is bonded in a single-bond geometry to one S(2) atom. In the fourth O site, O(7) is bonded in a distorted bent 150 degrees geometry to one Ni(2) and one S(2) atom. In the fifth O site, O(8) is bonded in a bent 150 degrees geometry to one Ni(2) and one S(1) atom. In the sixth O site, O(1) is bonded in a bent 150 degrees geometry to one Ni(1) and one S(2) atom. In the seventh O site, O(2) is bonded in a single-bond geometry to one S(1) atom. In the eighth O site, O(3) is bonded in a bent 150 degrees geometry to one Ni(3) and one S(1) atom. is represented by the CIF file [CIF]
data_Ni(SO4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.006
_cell_length_b   9.006
_cell_length_c   9.006
_cell_angle_alpha   56.232
_cell_angle_beta   56.232
_cell_angle_gamma   56.232
_symmetry_Int_Tables_number   1
_cell_volume   471.455
_cell_formula_units_Z   3
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  0.356  0.356  0.356  1.0
  Ni  Ni1  1  0.644  0.644  0.644  1.0
  Ni  Ni2  1  0.851  0.851  0.851  1.0
  S  S3  1  0.745  0.043  0.465  1.0
  S  S4  1  0.043  0.465  0.745  1.0
  S  S5  1  0.465  0.745  0.043  1.0
  S  S6  1  0.542  0.250  0.959  1.0
  S  S7  1  0.959  0.542  0.250  1.0
  S  S8  1  0.250  0.959  0.542  1.0
  O  O9  1  0.303  0.105  0.513  1.0
  O  O10  1  0.513  0.303  0.105  1.0
  O  O11  1  0.949  0.006  0.335  1.0
  O  O12  1  0.105  0.513  0.303  1.0
  O  O13  1  0.721  0.026  0.650  1.0
  O  O14  1  0.620  0.236  0.380  1.0
  O  O15  1  0.236  0.380  0.620  1.0
  O  O16  1  0.006  0.335  0.949  1.0
  O  O17  1  0.380  0.620  0.236  1.0
  O  O18  1  0.674  0.049  0.985  1.0
  O  O19  1  0.357  0.277  0.972  1.0
  O  O20  1  0.972  0.357  0.277  1.0
  O  O21  1  0.026  0.650  0.721  1.0
  O  O22  1  0.650  0.721  0.026  1.0
  O  O23  1  0.335  0.949  0.006  1.0
  O  O24  1  0.623  0.379  0.763  1.0
  O  O25  1  0.985  0.674  0.049  1.0
  O  O26  1  0.763  0.623  0.379  1.0
  O  O27  1  0.379  0.763  0.623  1.0
  O  O28  1  0.277  0.972  0.357  1.0
  O  O29  1  0.896  0.489  0.695  1.0
  O  O30  1  0.049  0.985  0.674  1.0
  O  O31  1  0.489  0.695  0.896  1.0
  O  O32  1  0.695  0.896  0.489  1.0
[/CIF]
.