The material structure described by MgScMnS4 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 Sc(1)S6 octahedra and corners with six equivalent Mn(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 56-62°. Sc(1) is bonded to two equivalent S(1) and four equivalent S(2) atoms to form ScS6 octahedra that share corners with six equivalent Mg(1)S4 tetrahedra, edges with two equivalent Sc(1)S6 octahedra, and edges with four equivalent Mn(1)S6 octahedra. 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 Sc(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), one Sc(1), and two equivalent Mn(1) atoms. In the second S site, S(2) is bonded in a rectangular see-saw-like geometry to one Mg(1), two equivalent Sc(1), and one Mn(1) atom. is represented by the CIF card [CIF]
data_MgScMnS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.513
_cell_length_b   7.408
_cell_length_c   7.409
_cell_angle_alpha   60.520
_cell_angle_beta   59.535
_cell_angle_gamma   59.536
_symmetry_Int_Tables_number   1
_cell_volume   290.624
_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  0.875  0.875  0.875  1.0
  Mg  Mg1  1  0.125  0.125  0.125  1.0
  Sc  Sc2  1  0.500  0.500  0.500  1.0
  Sc  Sc3  1  1.000  0.500  0.500  1.0
  Mn  Mn4  1  0.500  0.500  1.000  1.0
  Mn  Mn5  1  0.500  0.000  0.500  1.0
  S  S6  1  0.725  0.748  0.748  1.0
  S  S7  1  0.266  0.248  0.721  1.0
  S  S8  1  0.266  0.721  0.247  1.0
  S  S9  1  0.721  0.252  0.252  1.0
  S  S10  1  0.734  0.279  0.753  1.0
  S  S11  1  0.279  0.748  0.748  1.0
  S  S12  1  0.275  0.252  0.252  1.0
  S  S13  1  0.734  0.752  0.279  1.0
[/CIF]
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The material structure described by MgScMnS4 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 Sc(1)S6 octahedra and corners with six equivalent Mn(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 56-62°. Sc(1) is bonded to two equivalent S(1) and four equivalent S(2) atoms to form ScS6 octahedra that share corners with six equivalent Mg(1)S4 tetrahedra, edges with two equivalent Sc(1)S6 octahedra, and edges with four equivalent Mn(1)S6 octahedra. 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 Sc(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), one Sc(1), and two equivalent Mn(1) atoms. In the second S site, S(2) is bonded in a rectangular see-saw-like geometry to one Mg(1), two equivalent Sc(1), and one Mn(1) atom. is represented by the CIF card [CIF]
data_MgScMnS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.513
_cell_length_b   7.408
_cell_length_c   7.409
_cell_angle_alpha   60.520
_cell_angle_beta   59.535
_cell_angle_gamma   59.536
_symmetry_Int_Tables_number   1
_cell_volume   290.624
_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  0.875  0.875  0.875  1.0
  Mg  Mg1  1  0.125  0.125  0.125  1.0
  Sc  Sc2  1  0.500  0.500  0.500  1.0
  Sc  Sc3  1  1.000  0.500  0.500  1.0
  Mn  Mn4  1  0.500  0.500  1.000  1.0
  Mn  Mn5  1  0.500  0.000  0.500  1.0
  S  S6  1  0.725  0.748  0.748  1.0
  S  S7  1  0.266  0.248  0.721  1.0
  S  S8  1  0.266  0.721  0.247  1.0
  S  S9  1  0.721  0.252  0.252  1.0
  S  S10  1  0.734  0.279  0.753  1.0
  S  S11  1  0.279  0.748  0.748  1.0
  S  S12  1  0.275  0.252  0.252  1.0
  S  S13  1  0.734  0.752  0.279  1.0
[/CIF]
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