The material described by Zn(NiS2)2 crystallizes in the triclinic P-1 space group. There are four inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to two equivalent S(1), two equivalent S(2), and two equivalent S(3) atoms to form NiS6 octahedra that share edges with two equivalent Ni(2)S6 octahedra, edges with two equivalent Ni(3)S6 octahedra, edges with two equivalent Ni(4)S6 octahedra, edges with two equivalent Zn(1)S6 octahedra, and edges with two equivalent Zn(2)S6 octahedra. In the second Ni site, Ni(2) is bonded to two equivalent S(2), two equivalent S(3), and two equivalent S(4) atoms to form NiS6 octahedra that share corners with six equivalent Zn(2)S6 octahedra, edges with two equivalent Ni(1)S6 octahedra, edges with two equivalent Ni(3)S6 octahedra, edges with two equivalent Ni(4)S6 octahedra, and edges with two equivalent Zn(1)S6 octahedra. The corner-sharing octahedral tilt angles are 10°. In the third Ni site, Ni(3) is bonded to two equivalent S(1), two equivalent S(3), and two equivalent S(4) atoms to form NiS6 octahedra that share edges with two equivalent Ni(1)S6 octahedra, edges with two equivalent Ni(2)S6 octahedra, edges with two equivalent Ni(4)S6 octahedra, edges with two equivalent Zn(1)S6 octahedra, and edges with two equivalent Zn(2)S6 octahedra. In the fourth Ni site, Ni(4) is bonded to two equivalent S(1), two equivalent S(2), and two equivalent S(4) atoms to form NiS6 octahedra that share corners with six equivalent Zn(1)S6 octahedra, edges with two equivalent Ni(1)S6 octahedra, edges with two equivalent Ni(2)S6 octahedra, edges with two equivalent Ni(3)S6 octahedra, and edges with two equivalent Zn(2)S6 octahedra. The corner-sharing octahedral tilt angles range from 8-11°. There are two inequivalent Zn sites. In the first Zn site, Zn(1) is bonded to two equivalent S(1), two equivalent S(2), and two equivalent S(4) atoms to form ZnS6 octahedra that share corners with six equivalent Ni(4)S6 octahedra, edges with two equivalent Ni(1)S6 octahedra, edges with two equivalent Ni(2)S6 octahedra, edges with two equivalent Ni(3)S6 octahedra, and edges with two equivalent Zn(2)S6 octahedra. The corner-sharing octahedral tilt angles range from 8-11°. In the second Zn site, Zn(2) is bonded to two equivalent S(2), two equivalent S(3), and two equivalent S(4) atoms to form ZnS6 octahedra that share corners with six equivalent Ni(2)S6 octahedra, edges with two equivalent Ni(1)S6 octahedra, edges with two equivalent Ni(3)S6 octahedra, edges with two equivalent Ni(4)S6 octahedra, and edges with two equivalent Zn(1)S6 octahedra. The corner-sharing octahedral tilt angles are 10°. There are four inequivalent S sites. In the first S site, S(1) is bonded in a rectangular see-saw-like geometry to one Ni(1), one Ni(3), one Ni(4), and one Zn(1) atom. In the second S site, S(2) is bonded to one Ni(1), one Ni(2), one Ni(4), one Zn(1), and one Zn(2) atom to form a mixture of edge and corner-sharing SZn2Ni3 square pyramids. In the third S site, S(3) is bonded in a rectangular see-saw-like geometry to one Ni(1), one Ni(2), one Ni(3), and one Zn(2) atom. In the fourth S site, S(4) is bonded to one Ni(2), one Ni(3), one Ni(4), one Zn(1), and one Zn(2) atom to form a mixture of edge and corner-sharing SZn2Ni3 square pyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_Zn(NiS2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.851
_cell_length_b   6.851
_cell_length_c   6.903
_cell_angle_alpha   60.993
_cell_angle_beta   60.362
_cell_angle_gamma   60.495
_symmetry_Int_Tables_number   1
_cell_volume   232.287
_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
  Zn  Zn0  1  0.000  0.000  0.000  1.0
  Zn  Zn1  1  0.000  0.500  0.500  1.0
  Ni  Ni2  1  0.000  0.500  0.000  1.0
  Ni  Ni3  1  0.500  0.000  0.000  1.0
  Ni  Ni4  1  0.500  0.500  0.000  1.0
  Ni  Ni5  1  0.500  0.500  0.500  1.0
  S  S6  1  0.249  0.718  0.788  1.0
  S  S7  1  0.244  0.282  0.752  1.0
  S  S8  1  0.264  0.268  0.205  1.0
  S  S9  1  0.292  0.733  0.240  1.0
  S  S10  1  0.736  0.732  0.795  1.0
  S  S11  1  0.756  0.718  0.248  1.0
  S  S12  1  0.708  0.267  0.760  1.0
  S  S13  1  0.751  0.282  0.212  1.0
[/CIF]
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The material described by Zn(NiS2)2 crystallizes in the triclinic P-1 space group. There are four inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to two equivalent S(1), two equivalent S(2), and two equivalent S(3) atoms to form NiS6 octahedra that share edges with two equivalent Ni(2)S6 octahedra, edges with two equivalent Ni(3)S6 octahedra, edges with two equivalent Ni(4)S6 octahedra, edges with two equivalent Zn(1)S6 octahedra, and edges with two equivalent Zn(2)S6 octahedra. In the second Ni site, Ni(2) is bonded to two equivalent S(2), two equivalent S(3), and two equivalent S(4) atoms to form NiS6 octahedra that share corners with six equivalent Zn(2)S6 octahedra, edges with two equivalent Ni(1)S6 octahedra, edges with two equivalent Ni(3)S6 octahedra, edges with two equivalent Ni(4)S6 octahedra, and edges with two equivalent Zn(1)S6 octahedra. The corner-sharing octahedral tilt angles are 10°. In the third Ni site, Ni(3) is bonded to two equivalent S(1), two equivalent S(3), and two equivalent S(4) atoms to form NiS6 octahedra that share edges with two equivalent Ni(1)S6 octahedra, edges with two equivalent Ni(2)S6 octahedra, edges with two equivalent Ni(4)S6 octahedra, edges with two equivalent Zn(1)S6 octahedra, and edges with two equivalent Zn(2)S6 octahedra. In the fourth Ni site, Ni(4) is bonded to two equivalent S(1), two equivalent S(2), and two equivalent S(4) atoms to form NiS6 octahedra that share corners with six equivalent Zn(1)S6 octahedra, edges with two equivalent Ni(1)S6 octahedra, edges with two equivalent Ni(2)S6 octahedra, edges with two equivalent Ni(3)S6 octahedra, and edges with two equivalent Zn(2)S6 octahedra. The corner-sharing octahedral tilt angles range from 8-11°. There are two inequivalent Zn sites. In the first Zn site, Zn(1) is bonded to two equivalent S(1), two equivalent S(2), and two equivalent S(4) atoms to form ZnS6 octahedra that share corners with six equivalent Ni(4)S6 octahedra, edges with two equivalent Ni(1)S6 octahedra, edges with two equivalent Ni(2)S6 octahedra, edges with two equivalent Ni(3)S6 octahedra, and edges with two equivalent Zn(2)S6 octahedra. The corner-sharing octahedral tilt angles range from 8-11°. In the second Zn site, Zn(2) is bonded to two equivalent S(2), two equivalent S(3), and two equivalent S(4) atoms to form ZnS6 octahedra that share corners with six equivalent Ni(2)S6 octahedra, edges with two equivalent Ni(1)S6 octahedra, edges with two equivalent Ni(3)S6 octahedra, edges with two equivalent Ni(4)S6 octahedra, and edges with two equivalent Zn(1)S6 octahedra. The corner-sharing octahedral tilt angles are 10°. There are four inequivalent S sites. In the first S site, S(1) is bonded in a rectangular see-saw-like geometry to one Ni(1), one Ni(3), one Ni(4), and one Zn(1) atom. In the second S site, S(2) is bonded to one Ni(1), one Ni(2), one Ni(4), one Zn(1), and one Zn(2) atom to form a mixture of edge and corner-sharing SZn2Ni3 square pyramids. In the third S site, S(3) is bonded in a rectangular see-saw-like geometry to one Ni(1), one Ni(2), one Ni(3), and one Zn(2) atom. In the fourth S site, S(4) is bonded to one Ni(2), one Ni(3), one Ni(4), one Zn(1), and one Zn(2) atom to form a mixture of edge and corner-sharing SZn2Ni3 square pyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_Zn(NiS2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.851
_cell_length_b   6.851
_cell_length_c   6.903
_cell_angle_alpha   60.993
_cell_angle_beta   60.362
_cell_angle_gamma   60.495
_symmetry_Int_Tables_number   1
_cell_volume   232.287
_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
  Zn  Zn0  1  0.000  0.000  0.000  1.0
  Zn  Zn1  1  0.000  0.500  0.500  1.0
  Ni  Ni2  1  0.000  0.500  0.000  1.0
  Ni  Ni3  1  0.500  0.000  0.000  1.0
  Ni  Ni4  1  0.500  0.500  0.000  1.0
  Ni  Ni5  1  0.500  0.500  0.500  1.0
  S  S6  1  0.249  0.718  0.788  1.0
  S  S7  1  0.244  0.282  0.752  1.0
  S  S8  1  0.264  0.268  0.205  1.0
  S  S9  1  0.292  0.733  0.240  1.0
  S  S10  1  0.736  0.732  0.795  1.0
  S  S11  1  0.756  0.718  0.248  1.0
  S  S12  1  0.708  0.267  0.760  1.0
  S  S13  1  0.751  0.282  0.212  1.0
[/CIF]
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