The material described by Ni3S4 is Hausmannite structured and crystallizes in the cubic Fd-3m space group. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to six equivalent S(1) atoms to form NiS6 octahedra that share corners with six equivalent Ni(2)S4 tetrahedra and edges with six equivalent Ni(1)S6 octahedra. In the second Ni site, Ni(2) is bonded to four equivalent S(1) atoms to form corner-sharing NiS4 tetrahedra. The corner-sharing octahedral tilt angles are 57°. S(1) is bonded to one Ni(2) and three equivalent Ni(1) atoms to form a mixture of distorted corner and edge-sharing SNi4 trigonal pyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ni3S4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.638
_cell_length_b   6.638
_cell_length_c   6.638
_cell_angle_alpha   60.000
_cell_angle_beta   60.000
_cell_angle_gamma   60.000
_symmetry_Int_Tables_number   1
_cell_volume   206.805
_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  0.500  0.000  0.500  1.0
  Ni  Ni1  1  0.000  0.500  0.500  1.0
  Ni  Ni2  1  0.500  0.500  0.000  1.0
  Ni  Ni3  1  0.500  0.500  0.500  1.0
  Ni  Ni4  1  0.125  0.125  0.125  1.0
  Ni  Ni5  1  0.875  0.875  0.875  1.0
  S  S6  1  0.742  0.742  0.742  1.0
  S  S7  1  0.258  0.258  0.725  1.0
  S  S8  1  0.258  0.725  0.258  1.0
  S  S9  1  0.725  0.258  0.258  1.0
  S  S10  1  0.742  0.275  0.742  1.0
  S  S11  1  0.275  0.742  0.742  1.0
  S  S12  1  0.258  0.258  0.258  1.0
  S  S13  1  0.742  0.742  0.275  1.0
[/CIF]
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The material described by Ni3S4 is Hausmannite structured and crystallizes in the cubic Fd-3m space group. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to six equivalent S(1) atoms to form NiS6 octahedra that share corners with six equivalent Ni(2)S4 tetrahedra and edges with six equivalent Ni(1)S6 octahedra. In the second Ni site, Ni(2) is bonded to four equivalent S(1) atoms to form corner-sharing NiS4 tetrahedra. The corner-sharing octahedral tilt angles are 57°. S(1) is bonded to one Ni(2) and three equivalent Ni(1) atoms to form a mixture of distorted corner and edge-sharing SNi4 trigonal pyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ni3S4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.638
_cell_length_b   6.638
_cell_length_c   6.638
_cell_angle_alpha   60.000
_cell_angle_beta   60.000
_cell_angle_gamma   60.000
_symmetry_Int_Tables_number   1
_cell_volume   206.805
_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  0.500  0.000  0.500  1.0
  Ni  Ni1  1  0.000  0.500  0.500  1.0
  Ni  Ni2  1  0.500  0.500  0.000  1.0
  Ni  Ni3  1  0.500  0.500  0.500  1.0
  Ni  Ni4  1  0.125  0.125  0.125  1.0
  Ni  Ni5  1  0.875  0.875  0.875  1.0
  S  S6  1  0.742  0.742  0.742  1.0
  S  S7  1  0.258  0.258  0.725  1.0
  S  S8  1  0.258  0.725  0.258  1.0
  S  S9  1  0.725  0.258  0.258  1.0
  S  S10  1  0.742  0.275  0.742  1.0
  S  S11  1  0.275  0.742  0.742  1.0
  S  S12  1  0.258  0.258  0.258  1.0
  S  S13  1  0.742  0.742  0.275  1.0
[/CIF]
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