The material structure described by MgMoFeS4 is Spinel-derived structured and crystallizes in the monoclinic C2/m space group. 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 Fe(1)S6 octahedra, corners with three equivalent Fe(2)S6 octahedra, and corners with six equivalent Mo(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 53-64°. Mo(1) is bonded to two equivalent S(1), two equivalent S(2), and two equivalent S(3) atoms to form MoS6 octahedra that share corners with six equivalent Mg(1)S4 tetrahedra, edges with two equivalent Mo(1)S6 octahedra, edges with two equivalent Fe(1)S6 octahedra, and edges with two equivalent Fe(2)S6 octahedra. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent S(3) and four equivalent S(2) atoms to form FeS6 octahedra that share corners with six equivalent Mg(1)S4 tetrahedra, edges with two equivalent Fe(2)S6 octahedra, and edges with four equivalent Mo(1)S6 octahedra. In the second Fe site, Fe(2) is bonded to two equivalent S(1) and four equivalent S(2) atoms to form FeS6 octahedra that share corners with six equivalent Mg(1)S4 tetrahedra, edges with two equivalent Fe(1)S6 octahedra, and edges with four equivalent Mo(1)S6 octahedra. There are three 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 Fe(2) atom. In the second S site, S(2) is bonded to one Mg(1), one Mo(1), one Fe(1), and one Fe(2) atom to form a mixture of distorted corner and edge-sharing SMgFe2Mo 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 Fe(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_MgFeMoS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.258
_cell_length_b   7.123
_cell_length_c   7.131
_cell_angle_alpha   58.148
_cell_angle_beta   59.520
_cell_angle_gamma   59.488
_symmetry_Int_Tables_number   1
_cell_volume   254.949
_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  0.871  0.880  0.881  1.0
  Mg  Mg1  1  0.129  0.120  0.119  1.0
  Fe  Fe2  1  0.500  0.500  0.500  1.0
  Fe  Fe3  1  0.000  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  0.759  0.730  0.730  1.0
  S  S7  1  0.257  0.283  0.701  1.0
  S  S8  1  0.257  0.701  0.284  1.0
  S  S9  1  0.719  0.269  0.269  1.0
  S  S10  1  0.743  0.299  0.716  1.0
  S  S11  1  0.281  0.731  0.731  1.0
  S  S12  1  0.241  0.270  0.270  1.0
  S  S13  1  0.743  0.717  0.299  1.0
[/CIF]
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The material structure described by MgMoFeS4 is Spinel-derived structured and crystallizes in the monoclinic C2/m space group. 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 Fe(1)S6 octahedra, corners with three equivalent Fe(2)S6 octahedra, and corners with six equivalent Mo(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 53-64°. Mo(1) is bonded to two equivalent S(1), two equivalent S(2), and two equivalent S(3) atoms to form MoS6 octahedra that share corners with six equivalent Mg(1)S4 tetrahedra, edges with two equivalent Mo(1)S6 octahedra, edges with two equivalent Fe(1)S6 octahedra, and edges with two equivalent Fe(2)S6 octahedra. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent S(3) and four equivalent S(2) atoms to form FeS6 octahedra that share corners with six equivalent Mg(1)S4 tetrahedra, edges with two equivalent Fe(2)S6 octahedra, and edges with four equivalent Mo(1)S6 octahedra. In the second Fe site, Fe(2) is bonded to two equivalent S(1) and four equivalent S(2) atoms to form FeS6 octahedra that share corners with six equivalent Mg(1)S4 tetrahedra, edges with two equivalent Fe(1)S6 octahedra, and edges with four equivalent Mo(1)S6 octahedra. There are three 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 Fe(2) atom. In the second S site, S(2) is bonded to one Mg(1), one Mo(1), one Fe(1), and one Fe(2) atom to form a mixture of distorted corner and edge-sharing SMgFe2Mo 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 Fe(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_MgFeMoS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.258
_cell_length_b   7.123
_cell_length_c   7.131
_cell_angle_alpha   58.148
_cell_angle_beta   59.520
_cell_angle_gamma   59.488
_symmetry_Int_Tables_number   1
_cell_volume   254.949
_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  0.871  0.880  0.881  1.0
  Mg  Mg1  1  0.129  0.120  0.119  1.0
  Fe  Fe2  1  0.500  0.500  0.500  1.0
  Fe  Fe3  1  0.000  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  0.759  0.730  0.730  1.0
  S  S7  1  0.257  0.283  0.701  1.0
  S  S8  1  0.257  0.701  0.284  1.0
  S  S9  1  0.719  0.269  0.269  1.0
  S  S10  1  0.743  0.299  0.716  1.0
  S  S11  1  0.281  0.731  0.731  1.0
  S  S12  1  0.241  0.270  0.270  1.0
  S  S13  1  0.743  0.717  0.299  1.0
[/CIF]
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