The compound described by Ca(NiS2)4 is beta indium sulfide-derived structured and crystallizes in the trigonal R-3m space group. Ca(1) is bonded in a 6-coordinate geometry to six equivalent S(1) atoms. 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 edge-sharing NiS6 octahedra. In the second Ni site, Ni(2) is bonded to six equivalent S(1) atoms to form edge-sharing NiS6 octahedra. There are two inequivalent S sites. In the first S site, S(1) is bonded in a rectangular see-saw-like geometry to one Ca(1), one Ni(2), and two equivalent Ni(1) atoms. In the second S site, S(2) is bonded in a distorted T-shaped geometry to three equivalent Ni(1) atoms. is represented by the CIF file [CIF]
data_Ca(NiS2)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.524
_cell_length_b   7.524
_cell_length_c   7.524
_cell_angle_alpha   53.109
_cell_angle_beta   53.109
_cell_angle_gamma   53.109
_symmetry_Int_Tables_number   1
_cell_volume   252.589
_cell_formula_units_Z   1
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
  Ca  Ca0  1  0.500  0.500  0.500  1.0
  Ni  Ni1  1  0.000  0.500  0.500  1.0
  Ni  Ni2  1  0.500  0.000  0.500  1.0
  Ni  Ni3  1  0.500  0.500  0.000  1.0
  Ni  Ni4  1  0.000  0.000  0.000  1.0
  S  S5  1  0.274  0.770  0.770  1.0
  S  S6  1  0.230  0.230  0.726  1.0
  S  S7  1  0.726  0.230  0.230  1.0
  S  S8  1  0.230  0.726  0.230  1.0
  S  S9  1  0.271  0.271  0.271  1.0
  S  S10  1  0.729  0.729  0.729  1.0
  S  S11  1  0.770  0.274  0.770  1.0
  S  S12  1  0.770  0.770  0.274  1.0
[/CIF]
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The compound described by Ca(NiS2)4 is beta indium sulfide-derived structured and crystallizes in the trigonal R-3m space group. Ca(1) is bonded in a 6-coordinate geometry to six equivalent S(1) atoms. 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 edge-sharing NiS6 octahedra. In the second Ni site, Ni(2) is bonded to six equivalent S(1) atoms to form edge-sharing NiS6 octahedra. There are two inequivalent S sites. In the first S site, S(1) is bonded in a rectangular see-saw-like geometry to one Ca(1), one Ni(2), and two equivalent Ni(1) atoms. In the second S site, S(2) is bonded in a distorted T-shaped geometry to three equivalent Ni(1) atoms. is represented by the CIF file [CIF]
data_Ca(NiS2)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.524
_cell_length_b   7.524
_cell_length_c   7.524
_cell_angle_alpha   53.109
_cell_angle_beta   53.109
_cell_angle_gamma   53.109
_symmetry_Int_Tables_number   1
_cell_volume   252.589
_cell_formula_units_Z   1
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
  Ca  Ca0  1  0.500  0.500  0.500  1.0
  Ni  Ni1  1  0.000  0.500  0.500  1.0
  Ni  Ni2  1  0.500  0.000  0.500  1.0
  Ni  Ni3  1  0.500  0.500  0.000  1.0
  Ni  Ni4  1  0.000  0.000  0.000  1.0
  S  S5  1  0.274  0.770  0.770  1.0
  S  S6  1  0.230  0.230  0.726  1.0
  S  S7  1  0.726  0.230  0.230  1.0
  S  S8  1  0.230  0.726  0.230  1.0
  S  S9  1  0.271  0.271  0.271  1.0
  S  S10  1  0.729  0.729  0.729  1.0
  S  S11  1  0.770  0.274  0.770  1.0
  S  S12  1  0.770  0.770  0.274  1.0
[/CIF]
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