The crystal structure described by MgMnNiS4 is Spinel-derived structured and crystallizes in the monoclinic C2/m space group. Mg(1) is bonded to two equivalent S(1) and two S(2,2) atoms to form MgS4 tetrahedra that share corners with six Mn(1,1)S6 octahedra and corners with six equivalent Ni(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 59-61°. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to two equivalent S(2) and four equivalent S(1) atoms to form MnS6 octahedra that share corners with six equivalent Mg(1)S4 tetrahedra, edges with two equivalent Mn(1)S6 octahedra, and edges with four equivalent Ni(1)S6 octahedra. In the second Mn site, Mn(1) is bonded to two equivalent S(2) and four equivalent S(1) atoms to form MnS6 octahedra that share corners with six equivalent Mg(1)S4 tetrahedra, edges with two equivalent Mn(1)S6 octahedra, and edges with four equivalent Ni(1)S6 octahedra. Ni(1) is bonded to two equivalent S(1) and four S(2,2) atoms to form NiS6 octahedra that share corners with six equivalent Mg(1)S4 tetrahedra; edges with two equivalent Ni(1)S6 octahedra; and edges with four Mn(1,1)S6 octahedra. There are three inequivalent S sites. In the first S site, S(1) is bonded to one Mg(1); two Mn(1,1); and one Ni(1) atom to form distorted SMgMn2Ni trigonal pyramids that share corners with six S(2,2)MgMnNi2 tetrahedra; corners with six equivalent S(1)MgMn2Ni trigonal pyramids; edges with two S(2,2)MgMnNi2 tetrahedra; and  an edgeedge with one S(1)MgMn2Ni trigonal pyramid. In the second S site, S(2) is bonded to one Mg(1), one Mn(1), and two equivalent Ni(1) atoms to form distorted SMgMnNi2 tetrahedra that share corners with six S(2,2)MgMnNi2 tetrahedra; corners with six equivalent S(1)MgMn2Ni trigonal pyramids;  an edgeedge with one S(2)MgMnNi2 tetrahedra; and edges with two equivalent S(1)MgMn2Ni trigonal pyramids. In the third S site, S(2) is bonded to one Mg(1), one Mn(1), and two equivalent Ni(1) atoms to form distorted SMgMnNi2 tetrahedra that share corners with six S(2,2)MgMnNi2 tetrahedra; corners with six equivalent S(1)MgMn2Ni trigonal pyramids;  an edgeedge with one S(2)MgMnNi2 tetrahedra; and edges with two equivalent S(1)MgMn2Ni trigonal pyramids. is represented by the CIF card [CIF]
data_MgMnNiS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.075
_cell_length_b   7.101
_cell_length_c   7.093
_cell_angle_alpha   59.178
_cell_angle_beta   60.055
_cell_angle_gamma   60.099
_symmetry_Int_Tables_number   1
_cell_volume   250.655
_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  0.872  0.878  0.878  1.0
  Mg  Mg1  1  0.128  0.122  0.122  1.0
  Mn  Mn2  1  0.500  0.500  0.000  1.0
  Mn  Mn3  1  0.500  0.000  0.500  1.0
  Ni  Ni4  1  0.500  0.500  0.500  1.0
  Ni  Ni5  1  1.000  0.500  0.500  1.0
  S  S6  1  0.733  0.737  0.737  1.0
  S  S7  1  0.268  0.264  0.700  1.0
  S  S8  1  0.268  0.700  0.264  1.0
  S  S9  1  0.707  0.263  0.263  1.0
  S  S10  1  0.732  0.300  0.736  1.0
  S  S11  1  0.293  0.737  0.737  1.0
  S  S12  1  0.267  0.263  0.263  1.0
  S  S13  1  0.732  0.736  0.300  1.0
[/CIF]
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The crystal structure described by MgMnNiS4 is Spinel-derived structured and crystallizes in the monoclinic C2/m space group. Mg(1) is bonded to two equivalent S(1) and two S(2,2) atoms to form MgS4 tetrahedra that share corners with six Mn(1,1)S6 octahedra and corners with six equivalent Ni(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 59-61°. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to two equivalent S(2) and four equivalent S(1) atoms to form MnS6 octahedra that share corners with six equivalent Mg(1)S4 tetrahedra, edges with two equivalent Mn(1)S6 octahedra, and edges with four equivalent Ni(1)S6 octahedra. In the second Mn site, Mn(1) is bonded to two equivalent S(2) and four equivalent S(1) atoms to form MnS6 octahedra that share corners with six equivalent Mg(1)S4 tetrahedra, edges with two equivalent Mn(1)S6 octahedra, and edges with four equivalent Ni(1)S6 octahedra. Ni(1) is bonded to two equivalent S(1) and four S(2,2) atoms to form NiS6 octahedra that share corners with six equivalent Mg(1)S4 tetrahedra; edges with two equivalent Ni(1)S6 octahedra; and edges with four Mn(1,1)S6 octahedra. There are three inequivalent S sites. In the first S site, S(1) is bonded to one Mg(1); two Mn(1,1); and one Ni(1) atom to form distorted SMgMn2Ni trigonal pyramids that share corners with six S(2,2)MgMnNi2 tetrahedra; corners with six equivalent S(1)MgMn2Ni trigonal pyramids; edges with two S(2,2)MgMnNi2 tetrahedra; and  an edgeedge with one S(1)MgMn2Ni trigonal pyramid. In the second S site, S(2) is bonded to one Mg(1), one Mn(1), and two equivalent Ni(1) atoms to form distorted SMgMnNi2 tetrahedra that share corners with six S(2,2)MgMnNi2 tetrahedra; corners with six equivalent S(1)MgMn2Ni trigonal pyramids;  an edgeedge with one S(2)MgMnNi2 tetrahedra; and edges with two equivalent S(1)MgMn2Ni trigonal pyramids. In the third S site, S(2) is bonded to one Mg(1), one Mn(1), and two equivalent Ni(1) atoms to form distorted SMgMnNi2 tetrahedra that share corners with six S(2,2)MgMnNi2 tetrahedra; corners with six equivalent S(1)MgMn2Ni trigonal pyramids;  an edgeedge with one S(2)MgMnNi2 tetrahedra; and edges with two equivalent S(1)MgMn2Ni trigonal pyramids. is represented by the CIF card [CIF]
data_MgMnNiS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.075
_cell_length_b   7.101
_cell_length_c   7.093
_cell_angle_alpha   59.178
_cell_angle_beta   60.055
_cell_angle_gamma   60.099
_symmetry_Int_Tables_number   1
_cell_volume   250.655
_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  0.872  0.878  0.878  1.0
  Mg  Mg1  1  0.128  0.122  0.122  1.0
  Mn  Mn2  1  0.500  0.500  0.000  1.0
  Mn  Mn3  1  0.500  0.000  0.500  1.0
  Ni  Ni4  1  0.500  0.500  0.500  1.0
  Ni  Ni5  1  1.000  0.500  0.500  1.0
  S  S6  1  0.733  0.737  0.737  1.0
  S  S7  1  0.268  0.264  0.700  1.0
  S  S8  1  0.268  0.700  0.264  1.0
  S  S9  1  0.707  0.263  0.263  1.0
  S  S10  1  0.732  0.300  0.736  1.0
  S  S11  1  0.293  0.737  0.737  1.0
  S  S12  1  0.267  0.263  0.263  1.0
  S  S13  1  0.732  0.736  0.300  1.0
[/CIF]
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