The material described by MgMoCoS4 is Spinel-derived structured and crystallizes in the orthorhombic Imma 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 six equivalent Mo(1)S6 octahedra and corners with six equivalent Co(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 55-66°. Mo(1) is bonded to two equivalent S(2) and four equivalent S(1) atoms to form MoS6 octahedra that share corners with six equivalent Mg(1)S4 tetrahedra, edges with two equivalent Mo(1)S6 octahedra, and edges with four equivalent Co(1)S6 octahedra. Co(1) is bonded to two equivalent S(1) and four equivalent S(2) atoms to form CoS6 octahedra that share corners with six equivalent Mg(1)S4 tetrahedra, edges with two equivalent Co(1)S6 octahedra, and edges with four equivalent Mo(1)S6 octahedra. There are two inequivalent S sites. In the first S site, S(1) is bonded in a distorted rectangular see-saw-like geometry to one Mg(1), two equivalent Mo(1), and one Co(1) atom. In the second S site, S(2) is bonded to one Mg(1), one Mo(1), and two equivalent Co(1) atoms to form a mixture of distorted corner and edge-sharing SMgCo2Mo trigonal pyramids. is represented by the CIF file [CIF]
data_MgCoMoS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.187
_cell_length_b   7.204
_cell_length_c   7.204
_cell_angle_alpha   60.621
_cell_angle_beta   60.060
_cell_angle_gamma   60.060
_symmetry_Int_Tables_number   1
_cell_volume   265.236
_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
  Co  Co2  1  0.500  0.500  0.500  1.0
  Co  Co3  1  1.000  0.500  0.500  1.0
  Mo  Mo4  1  0.500  0.500  1.000  1.0
  Mo  Mo5  1  0.500  1.000  0.500  1.0
  S  S6  1  0.755  0.728  0.728  1.0
  S  S7  1  0.256  0.286  0.702  1.0
  S  S8  1  0.256  0.702  0.286  1.0
  S  S9  1  0.711  0.272  0.272  1.0
  S  S10  1  0.744  0.298  0.714  1.0
  S  S11  1  0.289  0.728  0.728  1.0
  S  S12  1  0.245  0.272  0.272  1.0
  S  S13  1  0.744  0.714  0.298  1.0
[/CIF]
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The material described by MgMoCoS4 is Spinel-derived structured and crystallizes in the orthorhombic Imma 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 six equivalent Mo(1)S6 octahedra and corners with six equivalent Co(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 55-66°. Mo(1) is bonded to two equivalent S(2) and four equivalent S(1) atoms to form MoS6 octahedra that share corners with six equivalent Mg(1)S4 tetrahedra, edges with two equivalent Mo(1)S6 octahedra, and edges with four equivalent Co(1)S6 octahedra. Co(1) is bonded to two equivalent S(1) and four equivalent S(2) atoms to form CoS6 octahedra that share corners with six equivalent Mg(1)S4 tetrahedra, edges with two equivalent Co(1)S6 octahedra, and edges with four equivalent Mo(1)S6 octahedra. There are two inequivalent S sites. In the first S site, S(1) is bonded in a distorted rectangular see-saw-like geometry to one Mg(1), two equivalent Mo(1), and one Co(1) atom. In the second S site, S(2) is bonded to one Mg(1), one Mo(1), and two equivalent Co(1) atoms to form a mixture of distorted corner and edge-sharing SMgCo2Mo trigonal pyramids. is represented by the CIF file [CIF]
data_MgCoMoS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.187
_cell_length_b   7.204
_cell_length_c   7.204
_cell_angle_alpha   60.621
_cell_angle_beta   60.060
_cell_angle_gamma   60.060
_symmetry_Int_Tables_number   1
_cell_volume   265.236
_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
  Co  Co2  1  0.500  0.500  0.500  1.0
  Co  Co3  1  1.000  0.500  0.500  1.0
  Mo  Mo4  1  0.500  0.500  1.000  1.0
  Mo  Mo5  1  0.500  1.000  0.500  1.0
  S  S6  1  0.755  0.728  0.728  1.0
  S  S7  1  0.256  0.286  0.702  1.0
  S  S8  1  0.256  0.702  0.286  1.0
  S  S9  1  0.711  0.272  0.272  1.0
  S  S10  1  0.744  0.298  0.714  1.0
  S  S11  1  0.289  0.728  0.728  1.0
  S  S12  1  0.245  0.272  0.272  1.0
  S  S13  1  0.744  0.714  0.298  1.0
[/CIF]
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