The crystal structure described by NiIn2S4 is Spinel-like structured and crystallizes in the orthorhombic Imma space group. Ni(1) is bonded to two equivalent S(2) and four equivalent S(1) atoms to form NiS6 octahedra that share corners with six equivalent In(1)S4 tetrahedra, edges with two equivalent Ni(1)S6 octahedra, and edges with four equivalent In(2)S6 octahedra. There are two inequivalent In sites. In the first In site, In(1) is bonded to two equivalent S(1) and two equivalent S(2) atoms to form InS4 tetrahedra that share corners with six equivalent Ni(1)S6 octahedra and corners with six equivalent In(2)S6 octahedra. The corner-sharing octahedral tilt angles range from 50-69°. In the second In site, In(2) is bonded to two equivalent S(1) and four equivalent S(2) atoms to form InS6 octahedra that share corners with six equivalent In(1)S4 tetrahedra, edges with two equivalent In(2)S6 octahedra, and edges with four equivalent Ni(1)S6 octahedra. There are two inequivalent S sites. In the first S site, S(1) is bonded to two equivalent Ni(1), one In(1), and one In(2) atom to form a mixture of distorted corner and edge-sharing SIn2Ni2 trigonal pyramids. In the second S site, S(2) is bonded in a rectangular see-saw-like geometry to one Ni(1), one In(1), and two equivalent In(2) atoms. is represented by the CIF file [CIF]
data_In2NiS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.460
_cell_length_b   7.460
_cell_length_c   7.460
_cell_angle_alpha   120.480
_cell_angle_beta   118.727
_cell_angle_gamma   90.695
_symmetry_Int_Tables_number   1
_cell_volume   295.248
_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
  In  In0  1  0.615  0.865  0.750  1.0
  In  In1  1  0.000  0.500  0.500  1.0
  In  In2  1  0.500  0.500  0.000  1.0
  In  In3  1  0.385  0.135  0.250  1.0
  Ni  Ni4  1  0.000  0.000  0.500  1.0
  Ni  Ni5  1  0.000  0.500  0.000  1.0
  S  S6  1  0.204  0.748  0.456  1.0
  S  S7  1  0.793  0.748  0.044  1.0
  S  S8  1  0.774  0.766  0.492  1.0
  S  S9  1  0.774  0.283  0.008  1.0
  S  S10  1  0.226  0.717  0.992  1.0
  S  S11  1  0.226  0.234  0.508  1.0
  S  S12  1  0.207  0.252  0.956  1.0
  S  S13  1  0.796  0.252  0.544  1.0
[/CIF]
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The crystal structure described by NiIn2S4 is Spinel-like structured and crystallizes in the orthorhombic Imma space group. Ni(1) is bonded to two equivalent S(2) and four equivalent S(1) atoms to form NiS6 octahedra that share corners with six equivalent In(1)S4 tetrahedra, edges with two equivalent Ni(1)S6 octahedra, and edges with four equivalent In(2)S6 octahedra. There are two inequivalent In sites. In the first In site, In(1) is bonded to two equivalent S(1) and two equivalent S(2) atoms to form InS4 tetrahedra that share corners with six equivalent Ni(1)S6 octahedra and corners with six equivalent In(2)S6 octahedra. The corner-sharing octahedral tilt angles range from 50-69°. In the second In site, In(2) is bonded to two equivalent S(1) and four equivalent S(2) atoms to form InS6 octahedra that share corners with six equivalent In(1)S4 tetrahedra, edges with two equivalent In(2)S6 octahedra, and edges with four equivalent Ni(1)S6 octahedra. There are two inequivalent S sites. In the first S site, S(1) is bonded to two equivalent Ni(1), one In(1), and one In(2) atom to form a mixture of distorted corner and edge-sharing SIn2Ni2 trigonal pyramids. In the second S site, S(2) is bonded in a rectangular see-saw-like geometry to one Ni(1), one In(1), and two equivalent In(2) atoms. is represented by the CIF file [CIF]
data_In2NiS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.460
_cell_length_b   7.460
_cell_length_c   7.460
_cell_angle_alpha   120.480
_cell_angle_beta   118.727
_cell_angle_gamma   90.695
_symmetry_Int_Tables_number   1
_cell_volume   295.248
_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
  In  In0  1  0.615  0.865  0.750  1.0
  In  In1  1  0.000  0.500  0.500  1.0
  In  In2  1  0.500  0.500  0.000  1.0
  In  In3  1  0.385  0.135  0.250  1.0
  Ni  Ni4  1  0.000  0.000  0.500  1.0
  Ni  Ni5  1  0.000  0.500  0.000  1.0
  S  S6  1  0.204  0.748  0.456  1.0
  S  S7  1  0.793  0.748  0.044  1.0
  S  S8  1  0.774  0.766  0.492  1.0
  S  S9  1  0.774  0.283  0.008  1.0
  S  S10  1  0.226  0.717  0.992  1.0
  S  S11  1  0.226  0.234  0.508  1.0
  S  S12  1  0.207  0.252  0.956  1.0
  S  S13  1  0.796  0.252  0.544  1.0
[/CIF]
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