The structure described by MgMnFeS4 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 Mn(1)S6 octahedra and corners with six equivalent Fe(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 56-64°. 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 Fe(1)S6 octahedra. Fe(1) 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 Mn(1)S6 octahedra. There are two 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 Mn(1), and one Fe(1) atom. In the second S site, S(2) is bonded to one Mg(1), one Mn(1), and two equivalent Fe(1) atoms to form a mixture of distorted corner and edge-sharing SMgMnFe2 tetrahedra. is represented by the CIF card [CIF]
data_MgMnFeS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.080
_cell_length_b   7.091
_cell_length_c   7.094
_cell_angle_alpha   59.755
_cell_angle_beta   60.086
_cell_angle_gamma   60.078
_symmetry_Int_Tables_number   1
_cell_volume   251.706
_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  0.873  0.877  0.877  1.0
  Mg  Mg1  1  0.127  0.123  0.123  1.0
  Mn  Mn2  1  0.500  0.500  0.000  1.0
  Mn  Mn3  1  0.500  0.000  0.500  1.0
  Fe  Fe4  1  0.500  0.500  0.500  1.0
  Fe  Fe5  1  1.000  0.500  0.500  1.0
  S  S6  1  0.749  0.729  0.729  1.0
  S  S7  1  0.257  0.284  0.701  1.0
  S  S8  1  0.257  0.701  0.284  1.0
  S  S9  1  0.708  0.271  0.271  1.0
  S  S10  1  0.743  0.299  0.716  1.0
  S  S11  1  0.292  0.729  0.729  1.0
  S  S12  1  0.251  0.271  0.271  1.0
  S  S13  1  0.743  0.716  0.299  1.0
[/CIF]
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The structure described by MgMnFeS4 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 Mn(1)S6 octahedra and corners with six equivalent Fe(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 56-64°. 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 Fe(1)S6 octahedra. Fe(1) 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 Mn(1)S6 octahedra. There are two 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 Mn(1), and one Fe(1) atom. In the second S site, S(2) is bonded to one Mg(1), one Mn(1), and two equivalent Fe(1) atoms to form a mixture of distorted corner and edge-sharing SMgMnFe2 tetrahedra. is represented by the CIF card [CIF]
data_MgMnFeS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.080
_cell_length_b   7.091
_cell_length_c   7.094
_cell_angle_alpha   59.755
_cell_angle_beta   60.086
_cell_angle_gamma   60.078
_symmetry_Int_Tables_number   1
_cell_volume   251.706
_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  0.873  0.877  0.877  1.0
  Mg  Mg1  1  0.127  0.123  0.123  1.0
  Mn  Mn2  1  0.500  0.500  0.000  1.0
  Mn  Mn3  1  0.500  0.000  0.500  1.0
  Fe  Fe4  1  0.500  0.500  0.500  1.0
  Fe  Fe5  1  1.000  0.500  0.500  1.0
  S  S6  1  0.749  0.729  0.729  1.0
  S  S7  1  0.257  0.284  0.701  1.0
  S  S8  1  0.257  0.701  0.284  1.0
  S  S9  1  0.708  0.271  0.271  1.0
  S  S10  1  0.743  0.299  0.716  1.0
  S  S11  1  0.292  0.729  0.729  1.0
  S  S12  1  0.251  0.271  0.271  1.0
  S  S13  1  0.743  0.716  0.299  1.0
[/CIF]
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