The structure described by Mg(NiS2)2 is Spinel structured and crystallizes in the tetragonal I4_1md space group. Mg(1) is bonded to two equivalent S(1) and two equivalent S(2) atoms to form MgS4 tetrahedra that share corners with twelve equivalent Ni(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 58-61°. Ni(1) is bonded to three equivalent S(1) and three equivalent S(2) atoms to form NiS6 octahedra that share corners with six equivalent Mg(1)S4 tetrahedra and edges with six equivalent Ni(1)S6 octahedra. There are two inequivalent S sites. In the first S site, S(1) is bonded to one Mg(1) and three equivalent Ni(1) atoms to form a mixture of distorted corner and edge-sharing SMgNi3 tetrahedra. In the second S site, S(2) is bonded to one Mg(1) and three equivalent Ni(1) atoms to form a mixture of distorted corner and edge-sharing SMgNi3 trigonal pyramids. is represented by the CIF card [CIF]
data_Mg(NiS2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.973
_cell_length_b   6.973
_cell_length_c   6.973
_cell_angle_alpha   60.000
_cell_angle_beta   60.000
_cell_angle_gamma   60.000
_symmetry_Int_Tables_number   1
_cell_volume   239.740
_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
  Mg  Mg0  1  0.500  0.500  0.500  1.0
  Mg  Mg1  1  0.750  0.750  0.750  1.0
  Ni  Ni2  1  0.128  0.128  0.128  1.0
  Ni  Ni3  1  0.635  0.122  0.122  1.0
  Ni  Ni4  1  0.128  0.615  0.128  1.0
  Ni  Ni5  1  0.122  0.122  0.635  1.0
  S  S6  1  0.361  0.361  0.361  1.0
  S  S7  1  0.333  0.889  0.889  1.0
  S  S8  1  0.889  0.889  0.333  1.0
  S  S9  1  0.889  0.333  0.889  1.0
  S  S10  1  0.361  0.361  0.917  1.0
  S  S11  1  0.361  0.917  0.361  1.0
  S  S12  1  0.889  0.889  0.889  1.0
  S  S13  1  0.917  0.361  0.361  1.0
[/CIF]
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The structure described by Mg(NiS2)2 is Spinel structured and crystallizes in the tetragonal I4_1md space group. Mg(1) is bonded to two equivalent S(1) and two equivalent S(2) atoms to form MgS4 tetrahedra that share corners with twelve equivalent Ni(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 58-61°. Ni(1) is bonded to three equivalent S(1) and three equivalent S(2) atoms to form NiS6 octahedra that share corners with six equivalent Mg(1)S4 tetrahedra and edges with six equivalent Ni(1)S6 octahedra. There are two inequivalent S sites. In the first S site, S(1) is bonded to one Mg(1) and three equivalent Ni(1) atoms to form a mixture of distorted corner and edge-sharing SMgNi3 tetrahedra. In the second S site, S(2) is bonded to one Mg(1) and three equivalent Ni(1) atoms to form a mixture of distorted corner and edge-sharing SMgNi3 trigonal pyramids. is represented by the CIF card [CIF]
data_Mg(NiS2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.973
_cell_length_b   6.973
_cell_length_c   6.973
_cell_angle_alpha   60.000
_cell_angle_beta   60.000
_cell_angle_gamma   60.000
_symmetry_Int_Tables_number   1
_cell_volume   239.740
_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
  Mg  Mg0  1  0.500  0.500  0.500  1.0
  Mg  Mg1  1  0.750  0.750  0.750  1.0
  Ni  Ni2  1  0.128  0.128  0.128  1.0
  Ni  Ni3  1  0.635  0.122  0.122  1.0
  Ni  Ni4  1  0.128  0.615  0.128  1.0
  Ni  Ni5  1  0.122  0.122  0.635  1.0
  S  S6  1  0.361  0.361  0.361  1.0
  S  S7  1  0.333  0.889  0.889  1.0
  S  S8  1  0.889  0.889  0.333  1.0
  S  S9  1  0.889  0.333  0.889  1.0
  S  S10  1  0.361  0.361  0.917  1.0
  S  S11  1  0.361  0.917  0.361  1.0
  S  S12  1  0.889  0.889  0.889  1.0
  S  S13  1  0.917  0.361  0.361  1.0
[/CIF]
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