The crystal structure described by MgMoNiS4 is Spinel-derived structured and crystallizes in the monoclinic Cm space group. There are two inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to one S(1), one S(3), and two equivalent S(2) atoms to form MgS4 tetrahedra that share corners with three equivalent Ni(1)S6 octahedra, corners with three equivalent Ni(2)S6 octahedra, and corners with six equivalent Mo(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 53-63°. In the second Mg site, Mg(1) is bonded to one S(1), one S(3), and two equivalent S(2) atoms to form MgS4 tetrahedra that share corners with three equivalent Ni(1)S6 octahedra, corners with three equivalent Ni(2)S6 octahedra, and corners with six equivalent Mo(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 53-63°. Mo(1) is bonded to two S(1,1); two S(2,2); and two S(3,3) atoms to form MoS6 octahedra that share corners with six Mg(1,1)S4 tetrahedra; edges with two equivalent Mo(1)S6 octahedra; edges with two equivalent Ni(1)S6 octahedra; and edges with two equivalent Ni(2)S6 octahedra. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to two S(3,3) and four S(2,2) atoms to form NiS6 octahedra that share corners with six Mg(1,1)S4 tetrahedra; edges with two equivalent Ni(2)S6 octahedra; and edges with four equivalent Mo(1)S6 octahedra. In the second Ni site, Ni(2) is bonded to two S(1,1) and four S(2,2) atoms to form NiS6 octahedra that share corners with six Mg(1,1)S4 tetrahedra; edges with two equivalent Ni(1)S6 octahedra; and edges with four equivalent Mo(1)S6 octahedra. There are six inequivalent S sites. In the first S site, S(1) is bonded in a rectangular see-saw-like geometry to one Mg(1), two equivalent Mo(1), and one Ni(2) atom. In the second S site, S(2) is bonded to one Mg(1), one Mo(1), one Ni(1), and one Ni(2) atom to form a mixture of distorted corner and edge-sharing SMgNi2Mo tetrahedra. In the third S site, S(3) is bonded in a rectangular see-saw-like geometry to one Mg(1), two equivalent Mo(1), and one Ni(1) atom. In the fourth S site, S(2) is bonded to one Mg(1), one Mo(1), one Ni(1), and one Ni(2) atom to form a mixture of distorted corner and edge-sharing SMgNi2Mo tetrahedra. In the fifth S site, S(3) is bonded in a rectangular see-saw-like geometry to one Mg(1), two equivalent Mo(1), and one Ni(1) atom. In the sixth S site, S(1) is bonded in a rectangular see-saw-like geometry to one Mg(1), two equivalent Mo(1), and one Ni(2) atom. is represented by the CIF card [CIF]
data_MgNiMoS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.280
_cell_length_b   7.304
_cell_length_c   7.303
_cell_angle_alpha   56.085
_cell_angle_beta   60.045
_cell_angle_gamma   60.051
_symmetry_Int_Tables_number   1
_cell_volume   265.715
_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  0.869  0.880  0.880  1.0
  Mg  Mg1  1  0.131  0.120  0.120  1.0
  Ni  Ni2  1  0.500  0.500  0.500  1.0
  Ni  Ni3  1  0.000  0.500  0.500  1.0
  Mo  Mo4  1  0.500  0.501  0.999  1.0
  Mo  Mo5  1  0.500  0.999  0.501  1.0
  S  S6  1  0.754  0.734  0.734  1.0
  S  S7  1  0.269  0.267  0.698  1.0
  S  S8  1  0.269  0.698  0.267  1.0
  S  S9  1  0.723  0.265  0.265  1.0
  S  S10  1  0.731  0.302  0.733  1.0
  S  S11  1  0.277  0.735  0.735  1.0
  S  S12  1  0.246  0.265  0.266  1.0
  S  S13  1  0.731  0.733  0.302  1.0
[/CIF]
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The crystal structure described by MgMoNiS4 is Spinel-derived structured and crystallizes in the monoclinic Cm space group. There are two inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to one S(1), one S(3), and two equivalent S(2) atoms to form MgS4 tetrahedra that share corners with three equivalent Ni(1)S6 octahedra, corners with three equivalent Ni(2)S6 octahedra, and corners with six equivalent Mo(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 53-63°. In the second Mg site, Mg(1) is bonded to one S(1), one S(3), and two equivalent S(2) atoms to form MgS4 tetrahedra that share corners with three equivalent Ni(1)S6 octahedra, corners with three equivalent Ni(2)S6 octahedra, and corners with six equivalent Mo(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 53-63°. Mo(1) is bonded to two S(1,1); two S(2,2); and two S(3,3) atoms to form MoS6 octahedra that share corners with six Mg(1,1)S4 tetrahedra; edges with two equivalent Mo(1)S6 octahedra; edges with two equivalent Ni(1)S6 octahedra; and edges with two equivalent Ni(2)S6 octahedra. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to two S(3,3) and four S(2,2) atoms to form NiS6 octahedra that share corners with six Mg(1,1)S4 tetrahedra; edges with two equivalent Ni(2)S6 octahedra; and edges with four equivalent Mo(1)S6 octahedra. In the second Ni site, Ni(2) is bonded to two S(1,1) and four S(2,2) atoms to form NiS6 octahedra that share corners with six Mg(1,1)S4 tetrahedra; edges with two equivalent Ni(1)S6 octahedra; and edges with four equivalent Mo(1)S6 octahedra. There are six inequivalent S sites. In the first S site, S(1) is bonded in a rectangular see-saw-like geometry to one Mg(1), two equivalent Mo(1), and one Ni(2) atom. In the second S site, S(2) is bonded to one Mg(1), one Mo(1), one Ni(1), and one Ni(2) atom to form a mixture of distorted corner and edge-sharing SMgNi2Mo tetrahedra. In the third S site, S(3) is bonded in a rectangular see-saw-like geometry to one Mg(1), two equivalent Mo(1), and one Ni(1) atom. In the fourth S site, S(2) is bonded to one Mg(1), one Mo(1), one Ni(1), and one Ni(2) atom to form a mixture of distorted corner and edge-sharing SMgNi2Mo tetrahedra. In the fifth S site, S(3) is bonded in a rectangular see-saw-like geometry to one Mg(1), two equivalent Mo(1), and one Ni(1) atom. In the sixth S site, S(1) is bonded in a rectangular see-saw-like geometry to one Mg(1), two equivalent Mo(1), and one Ni(2) atom. is represented by the CIF card [CIF]
data_MgNiMoS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.280
_cell_length_b   7.304
_cell_length_c   7.303
_cell_angle_alpha   56.085
_cell_angle_beta   60.045
_cell_angle_gamma   60.051
_symmetry_Int_Tables_number   1
_cell_volume   265.715
_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  0.869  0.880  0.880  1.0
  Mg  Mg1  1  0.131  0.120  0.120  1.0
  Ni  Ni2  1  0.500  0.500  0.500  1.0
  Ni  Ni3  1  0.000  0.500  0.500  1.0
  Mo  Mo4  1  0.500  0.501  0.999  1.0
  Mo  Mo5  1  0.500  0.999  0.501  1.0
  S  S6  1  0.754  0.734  0.734  1.0
  S  S7  1  0.269  0.267  0.698  1.0
  S  S8  1  0.269  0.698  0.267  1.0
  S  S9  1  0.723  0.265  0.265  1.0
  S  S10  1  0.731  0.302  0.733  1.0
  S  S11  1  0.277  0.735  0.735  1.0
  S  S12  1  0.246  0.265  0.266  1.0
  S  S13  1  0.731  0.733  0.302  1.0
[/CIF]
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