The crystal structure described by MgScMoS4 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 Mo(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 57-60°. 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 Mo(1)S6 octahedra. 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 Sc(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), one Sc(1), and two equivalent Mo(1) atoms. In the second S site, S(2) is bonded to one Mg(1), two equivalent Sc(1), and one Mo(1) atom to form a mixture of distorted corner and edge-sharing SMgSc2Mo trigonal pyramids. is represented by the CIF card [CIF]
data_MgScMoS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.463
_cell_length_b   7.477
_cell_length_c   7.477
_cell_angle_alpha   60.383
_cell_angle_beta   60.065
_cell_angle_gamma   60.064
_symmetry_Int_Tables_number   1
_cell_volume   296.137
_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
  Sc  Sc2  1  0.500  0.500  0.500  1.0
  Sc  Sc3  1  0.000  0.500  0.500  1.0
  Mo  Mo4  1  0.500  0.500  0.000  1.0
  Mo  Mo5  1  0.500  1.000  0.500  1.0
  S  S6  1  0.730  0.746  0.746  1.0
  S  S7  1  0.261  0.253  0.725  1.0
  S  S8  1  0.261  0.725  0.253  1.0
  S  S9  1  0.722  0.254  0.254  1.0
  S  S10  1  0.739  0.275  0.747  1.0
  S  S11  1  0.278  0.746  0.746  1.0
  S  S12  1  0.270  0.254  0.254  1.0
  S  S13  1  0.739  0.747  0.275  1.0
[/CIF]
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The crystal structure described by MgScMoS4 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 Mo(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 57-60°. 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 Mo(1)S6 octahedra. 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 Sc(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), one Sc(1), and two equivalent Mo(1) atoms. In the second S site, S(2) is bonded to one Mg(1), two equivalent Sc(1), and one Mo(1) atom to form a mixture of distorted corner and edge-sharing SMgSc2Mo trigonal pyramids. is represented by the CIF card [CIF]
data_MgScMoS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.463
_cell_length_b   7.477
_cell_length_c   7.477
_cell_angle_alpha   60.383
_cell_angle_beta   60.065
_cell_angle_gamma   60.064
_symmetry_Int_Tables_number   1
_cell_volume   296.137
_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
  Sc  Sc2  1  0.500  0.500  0.500  1.0
  Sc  Sc3  1  0.000  0.500  0.500  1.0
  Mo  Mo4  1  0.500  0.500  0.000  1.0
  Mo  Mo5  1  0.500  1.000  0.500  1.0
  S  S6  1  0.730  0.746  0.746  1.0
  S  S7  1  0.261  0.253  0.725  1.0
  S  S8  1  0.261  0.725  0.253  1.0
  S  S9  1  0.722  0.254  0.254  1.0
  S  S10  1  0.739  0.275  0.747  1.0
  S  S11  1  0.278  0.746  0.746  1.0
  S  S12  1  0.270  0.254  0.254  1.0
  S  S13  1  0.739  0.747  0.275  1.0
[/CIF]
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