The compound described by Al(NiS2)2 crystallizes in the orthorhombic Imma space group. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to two equivalent S(2) and four equivalent S(1) atoms to form NiS6 octahedra that share edges with two equivalent Ni(1)S6 octahedra, edges with four equivalent Ni(2)S6 octahedra, and edges with four equivalent Al(1)S6 octahedra. In the second Ni site, Ni(2) is bonded to two equivalent S(1) and four equivalent S(2) atoms to form NiS6 octahedra that share corners with six equivalent Al(1)S6 octahedra, edges with two equivalent Ni(2)S6 octahedra, edges with two equivalent Al(1)S6 octahedra, and edges with four equivalent Ni(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 2-9°. Al(1) is bonded to two equivalent S(1) and four equivalent S(2) atoms to form AlS6 octahedra that share corners with six equivalent Ni(2)S6 octahedra, edges with two equivalent Ni(2)S6 octahedra, edges with two equivalent Al(1)S6 octahedra, and edges with four equivalent Ni(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 2-9°. There are two inequivalent S sites. In the first S site, S(1) is bonded in a rectangular see-saw-like geometry to one Ni(2), two equivalent Ni(1), and one Al(1) atom. In the second S site, S(2) is bonded to one Ni(1), two equivalent Ni(2), and two equivalent Al(1) atoms to form a mixture of edge and corner-sharing SAl2Ni3 square pyramids. is represented by the CIF file [CIF]
data_Al(NiS2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.804
_cell_length_b   6.804
_cell_length_c   6.804
_cell_angle_alpha   119.805
_cell_angle_beta   118.742
_cell_angle_gamma   91.265
_symmetry_Int_Tables_number   1
_cell_volume   225.128
_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
  Al  Al0  1  0.500  0.000  0.500  1.0
  Al  Al1  1  0.000  0.000  0.000  1.0
  Ni  Ni2  1  0.500  0.500  0.500  1.0
  Ni  Ni3  1  0.500  0.500  0.000  1.0
  Ni  Ni4  1  0.500  0.000  0.000  1.0
  Ni  Ni5  1  0.000  0.500  0.500  1.0
  S  S6  1  0.722  0.250  0.472  1.0
  S  S7  1  0.745  0.748  0.503  1.0
  S  S8  1  0.278  0.250  0.028  1.0
  S  S9  1  0.255  0.757  0.003  1.0
  S  S10  1  0.722  0.750  0.972  1.0
  S  S11  1  0.255  0.252  0.497  1.0
  S  S12  1  0.745  0.243  0.997  1.0
  S  S13  1  0.278  0.750  0.528  1.0
[/CIF]
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The compound described by Al(NiS2)2 crystallizes in the orthorhombic Imma space group. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to two equivalent S(2) and four equivalent S(1) atoms to form NiS6 octahedra that share edges with two equivalent Ni(1)S6 octahedra, edges with four equivalent Ni(2)S6 octahedra, and edges with four equivalent Al(1)S6 octahedra. In the second Ni site, Ni(2) is bonded to two equivalent S(1) and four equivalent S(2) atoms to form NiS6 octahedra that share corners with six equivalent Al(1)S6 octahedra, edges with two equivalent Ni(2)S6 octahedra, edges with two equivalent Al(1)S6 octahedra, and edges with four equivalent Ni(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 2-9°. Al(1) is bonded to two equivalent S(1) and four equivalent S(2) atoms to form AlS6 octahedra that share corners with six equivalent Ni(2)S6 octahedra, edges with two equivalent Ni(2)S6 octahedra, edges with two equivalent Al(1)S6 octahedra, and edges with four equivalent Ni(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 2-9°. There are two inequivalent S sites. In the first S site, S(1) is bonded in a rectangular see-saw-like geometry to one Ni(2), two equivalent Ni(1), and one Al(1) atom. In the second S site, S(2) is bonded to one Ni(1), two equivalent Ni(2), and two equivalent Al(1) atoms to form a mixture of edge and corner-sharing SAl2Ni3 square pyramids. is represented by the CIF file [CIF]
data_Al(NiS2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.804
_cell_length_b   6.804
_cell_length_c   6.804
_cell_angle_alpha   119.805
_cell_angle_beta   118.742
_cell_angle_gamma   91.265
_symmetry_Int_Tables_number   1
_cell_volume   225.128
_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
  Al  Al0  1  0.500  0.000  0.500  1.0
  Al  Al1  1  0.000  0.000  0.000  1.0
  Ni  Ni2  1  0.500  0.500  0.500  1.0
  Ni  Ni3  1  0.500  0.500  0.000  1.0
  Ni  Ni4  1  0.500  0.000  0.000  1.0
  Ni  Ni5  1  0.000  0.500  0.500  1.0
  S  S6  1  0.722  0.250  0.472  1.0
  S  S7  1  0.745  0.748  0.503  1.0
  S  S8  1  0.278  0.250  0.028  1.0
  S  S9  1  0.255  0.757  0.003  1.0
  S  S10  1  0.722  0.750  0.972  1.0
  S  S11  1  0.255  0.252  0.497  1.0
  S  S12  1  0.745  0.243  0.997  1.0
  S  S13  1  0.278  0.750  0.528  1.0
[/CIF]
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