The structure described by ScMnGaS4 is Spinel-derived structured and crystallizes in the orthorhombic Pnma space group. Sc(1) is bonded to one S(1), one S(2), and four equivalent S(3) atoms to form ScS6 octahedra that share corners with four equivalent Sc(1)S6 octahedra, corners with four equivalent Mn(1)S6 octahedra, corners with four equivalent Ga(1)S4 tetrahedra, edges with two equivalent Mn(1)S6 octahedra, and  an edgeedge with one Ga(1)S4 tetrahedra. The corner-sharing octahedral tilt angles range from 47-55°. Mn(1) is bonded to two equivalent S(1), two equivalent S(2), and two equivalent S(3) atoms to form MnS6 octahedra that share corners with four equivalent Sc(1)S6 octahedra, corners with two equivalent Ga(1)S4 tetrahedra, edges with two equivalent Sc(1)S6 octahedra, edges with two equivalent Mn(1)S6 octahedra, and edges with two equivalent Ga(1)S4 tetrahedra. The corner-sharing octahedral tilt angles range from 50-55°. Ga(1) is bonded to one S(1), one S(2), and two equivalent S(3) atoms to form GaS4 tetrahedra that share corners with two equivalent Mn(1)S6 octahedra, corners with four equivalent Sc(1)S6 octahedra,  an edgeedge with one Sc(1)S6 octahedra, and edges with two equivalent Mn(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 60-64°. There are three inequivalent S sites. In the first S site, S(1) is bonded to one Sc(1), two equivalent Mn(1), and one Ga(1) atom to form distorted corner-sharing SScMn2Ga trigonal pyramids. In the second S site, S(2) is bonded in a rectangular see-saw-like geometry to one Sc(1), two equivalent Mn(1), and one Ga(1) atom. In the third S site, S(3) is bonded in a rectangular see-saw-like geometry to two equivalent Sc(1), one Mn(1), and one Ga(1) atom. is represented by the CIF file [CIF]
data_ScMnGaS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.116
_cell_length_b   7.420
_cell_length_c   12.865
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   583.869
_cell_formula_units_Z   4
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
  Sc  Sc0  1  0.003  0.750  0.267  1.0
  Sc  Sc1  1  0.497  0.750  0.767  1.0
  Sc  Sc2  1  0.997  0.250  0.733  1.0
  Sc  Sc3  1  0.503  0.250  0.233  1.0
  Mn  Mn4  1  0.000  0.500  0.000  1.0
  Mn  Mn5  1  0.500  0.000  0.500  1.0
  Mn  Mn6  1  0.000  0.000  0.000  1.0
  Mn  Mn7  1  0.500  0.500  0.500  1.0
  Ga  Ga8  1  0.581  0.750  0.088  1.0
  Ga  Ga9  1  0.919  0.750  0.588  1.0
  Ga  Ga10  1  0.419  0.250  0.912  1.0
  Ga  Ga11  1  0.081  0.250  0.412  1.0
  S  S12  1  0.213  0.750  0.090  1.0
  S  S13  1  0.287  0.750  0.590  1.0
  S  S14  1  0.787  0.250  0.910  1.0
  S  S15  1  0.713  0.250  0.410  1.0
  S  S16  1  0.752  0.750  0.428  1.0
  S  S17  1  0.748  0.750  0.928  1.0
  S  S18  1  0.248  0.250  0.572  1.0
  S  S19  1  0.252  0.250  0.072  1.0
  S  S20  1  0.756  0.510  0.168  1.0
  S  S21  1  0.744  0.990  0.668  1.0
  S  S22  1  0.244  0.010  0.832  1.0
  S  S23  1  0.256  0.490  0.332  1.0
  S  S24  1  0.244  0.490  0.832  1.0
  S  S25  1  0.256  0.010  0.332  1.0
  S  S26  1  0.756  0.990  0.168  1.0
  S  S27  1  0.744  0.510  0.668  1.0
[/CIF]
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The structure described by ScMnGaS4 is Spinel-derived structured and crystallizes in the orthorhombic Pnma space group. Sc(1) is bonded to one S(1), one S(2), and four equivalent S(3) atoms to form ScS6 octahedra that share corners with four equivalent Sc(1)S6 octahedra, corners with four equivalent Mn(1)S6 octahedra, corners with four equivalent Ga(1)S4 tetrahedra, edges with two equivalent Mn(1)S6 octahedra, and  an edgeedge with one Ga(1)S4 tetrahedra. The corner-sharing octahedral tilt angles range from 47-55°. Mn(1) is bonded to two equivalent S(1), two equivalent S(2), and two equivalent S(3) atoms to form MnS6 octahedra that share corners with four equivalent Sc(1)S6 octahedra, corners with two equivalent Ga(1)S4 tetrahedra, edges with two equivalent Sc(1)S6 octahedra, edges with two equivalent Mn(1)S6 octahedra, and edges with two equivalent Ga(1)S4 tetrahedra. The corner-sharing octahedral tilt angles range from 50-55°. Ga(1) is bonded to one S(1), one S(2), and two equivalent S(3) atoms to form GaS4 tetrahedra that share corners with two equivalent Mn(1)S6 octahedra, corners with four equivalent Sc(1)S6 octahedra,  an edgeedge with one Sc(1)S6 octahedra, and edges with two equivalent Mn(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 60-64°. There are three inequivalent S sites. In the first S site, S(1) is bonded to one Sc(1), two equivalent Mn(1), and one Ga(1) atom to form distorted corner-sharing SScMn2Ga trigonal pyramids. In the second S site, S(2) is bonded in a rectangular see-saw-like geometry to one Sc(1), two equivalent Mn(1), and one Ga(1) atom. In the third S site, S(3) is bonded in a rectangular see-saw-like geometry to two equivalent Sc(1), one Mn(1), and one Ga(1) atom. is represented by the CIF file [CIF]
data_ScMnGaS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.116
_cell_length_b   7.420
_cell_length_c   12.865
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   583.869
_cell_formula_units_Z   4
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
  Sc  Sc0  1  0.003  0.750  0.267  1.0
  Sc  Sc1  1  0.497  0.750  0.767  1.0
  Sc  Sc2  1  0.997  0.250  0.733  1.0
  Sc  Sc3  1  0.503  0.250  0.233  1.0
  Mn  Mn4  1  0.000  0.500  0.000  1.0
  Mn  Mn5  1  0.500  0.000  0.500  1.0
  Mn  Mn6  1  0.000  0.000  0.000  1.0
  Mn  Mn7  1  0.500  0.500  0.500  1.0
  Ga  Ga8  1  0.581  0.750  0.088  1.0
  Ga  Ga9  1  0.919  0.750  0.588  1.0
  Ga  Ga10  1  0.419  0.250  0.912  1.0
  Ga  Ga11  1  0.081  0.250  0.412  1.0
  S  S12  1  0.213  0.750  0.090  1.0
  S  S13  1  0.287  0.750  0.590  1.0
  S  S14  1  0.787  0.250  0.910  1.0
  S  S15  1  0.713  0.250  0.410  1.0
  S  S16  1  0.752  0.750  0.428  1.0
  S  S17  1  0.748  0.750  0.928  1.0
  S  S18  1  0.248  0.250  0.572  1.0
  S  S19  1  0.252  0.250  0.072  1.0
  S  S20  1  0.756  0.510  0.168  1.0
  S  S21  1  0.744  0.990  0.668  1.0
  S  S22  1  0.244  0.010  0.832  1.0
  S  S23  1  0.256  0.490  0.332  1.0
  S  S24  1  0.244  0.490  0.832  1.0
  S  S25  1  0.256  0.010  0.332  1.0
  S  S26  1  0.756  0.990  0.168  1.0
  S  S27  1  0.744  0.510  0.668  1.0
[/CIF]
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