The structure described by Mg(ScS2)2 is Spinel-like structured and crystallizes in the orthorhombic Pnma space group. Mg(1) is bonded to one S(2), one S(3), and two equivalent S(1) atoms to form distorted MgS4 tetrahedra that share corners with two equivalent Sc(1)S6 octahedra, corners with four equivalent Sc(2)S6 octahedra,  an edgeedge with one Sc(2)S6 octahedra, and edges with two equivalent Sc(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 60-70°. There are two inequivalent Sc sites. In the first Sc site, Sc(1) is bonded to two equivalent S(1), two equivalent S(2), and two equivalent S(3) atoms to form ScS6 octahedra that share corners with four equivalent Sc(2)S6 octahedra, corners with two equivalent Mg(1)S4 tetrahedra, edges with two equivalent Sc(1)S6 octahedra, edges with two equivalent Sc(2)S6 octahedra, and edges with two equivalent Mg(1)S4 tetrahedra. The corner-sharing octahedral tilt angles range from 49-52°. In the second Sc site, Sc(2) is bonded to one S(2), one S(3), and four equivalent S(1) atoms to form ScS6 octahedra that share corners with four equivalent Sc(1)S6 octahedra, corners with four equivalent Sc(2)S6 octahedra, corners with four equivalent Mg(1)S4 tetrahedra, edges with two equivalent Sc(1)S6 octahedra, and  an edgeedge with one Mg(1)S4 tetrahedra. The corner-sharing octahedral tilt angles range from 46-52°. 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), one Sc(1), and two equivalent Sc(2) atoms. In the second S site, S(2) is bonded in a rectangular see-saw-like geometry to one Mg(1), one Sc(2), and two equivalent Sc(1) atoms. In the third S site, S(3) is bonded to one Mg(1), one Sc(2), and two equivalent Sc(1) atoms to form distorted corner-sharing SMgSc3 tetrahedra. is represented by the CIF card [CIF]
data_Mg(ScS2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   12.810
_cell_length_b   7.477
_cell_length_c   6.327
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   605.965
_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
  Mg  Mg0  1  0.094  0.250  0.926  1.0
  Mg  Mg1  1  0.906  0.750  0.074  1.0
  Mg  Mg2  1  0.406  0.750  0.426  1.0
  Mg  Mg3  1  0.594  0.250  0.574  1.0
  Sc  Sc4  1  0.000  0.000  0.500  1.0
  Sc  Sc5  1  0.500  0.000  0.000  1.0
  Sc  Sc6  1  0.500  0.500  0.000  1.0
  Sc  Sc7  1  0.000  0.500  0.500  1.0
  Sc  Sc8  1  0.234  0.750  0.003  1.0
  Sc  Sc9  1  0.766  0.250  0.997  1.0
  Sc  Sc10  1  0.266  0.250  0.503  1.0
  Sc  Sc11  1  0.734  0.750  0.497  1.0
  S  S12  1  0.170  0.999  0.734  1.0
  S  S13  1  0.830  0.001  0.266  1.0
  S  S14  1  0.330  0.001  0.234  1.0
  S  S15  1  0.670  0.999  0.766  1.0
  S  S16  1  0.670  0.501  0.766  1.0
  S  S17  1  0.330  0.499  0.234  1.0
  S  S18  1  0.830  0.499  0.266  1.0
  S  S19  1  0.170  0.501  0.734  1.0
  S  S20  1  0.077  0.750  0.255  1.0
  S  S21  1  0.923  0.250  0.745  1.0
  S  S22  1  0.423  0.250  0.755  1.0
  S  S23  1  0.577  0.750  0.245  1.0
  S  S24  1  0.091  0.250  0.302  1.0
  S  S25  1  0.909  0.750  0.698  1.0
  S  S26  1  0.409  0.750  0.802  1.0
  S  S27  1  0.591  0.250  0.198  1.0
[/CIF]
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The structure described by Mg(ScS2)2 is Spinel-like structured and crystallizes in the orthorhombic Pnma space group. Mg(1) is bonded to one S(2), one S(3), and two equivalent S(1) atoms to form distorted MgS4 tetrahedra that share corners with two equivalent Sc(1)S6 octahedra, corners with four equivalent Sc(2)S6 octahedra,  an edgeedge with one Sc(2)S6 octahedra, and edges with two equivalent Sc(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 60-70°. There are two inequivalent Sc sites. In the first Sc site, Sc(1) is bonded to two equivalent S(1), two equivalent S(2), and two equivalent S(3) atoms to form ScS6 octahedra that share corners with four equivalent Sc(2)S6 octahedra, corners with two equivalent Mg(1)S4 tetrahedra, edges with two equivalent Sc(1)S6 octahedra, edges with two equivalent Sc(2)S6 octahedra, and edges with two equivalent Mg(1)S4 tetrahedra. The corner-sharing octahedral tilt angles range from 49-52°. In the second Sc site, Sc(2) is bonded to one S(2), one S(3), and four equivalent S(1) atoms to form ScS6 octahedra that share corners with four equivalent Sc(1)S6 octahedra, corners with four equivalent Sc(2)S6 octahedra, corners with four equivalent Mg(1)S4 tetrahedra, edges with two equivalent Sc(1)S6 octahedra, and  an edgeedge with one Mg(1)S4 tetrahedra. The corner-sharing octahedral tilt angles range from 46-52°. 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), one Sc(1), and two equivalent Sc(2) atoms. In the second S site, S(2) is bonded in a rectangular see-saw-like geometry to one Mg(1), one Sc(2), and two equivalent Sc(1) atoms. In the third S site, S(3) is bonded to one Mg(1), one Sc(2), and two equivalent Sc(1) atoms to form distorted corner-sharing SMgSc3 tetrahedra. is represented by the CIF card [CIF]
data_Mg(ScS2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   12.810
_cell_length_b   7.477
_cell_length_c   6.327
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   605.965
_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
  Mg  Mg0  1  0.094  0.250  0.926  1.0
  Mg  Mg1  1  0.906  0.750  0.074  1.0
  Mg  Mg2  1  0.406  0.750  0.426  1.0
  Mg  Mg3  1  0.594  0.250  0.574  1.0
  Sc  Sc4  1  0.000  0.000  0.500  1.0
  Sc  Sc5  1  0.500  0.000  0.000  1.0
  Sc  Sc6  1  0.500  0.500  0.000  1.0
  Sc  Sc7  1  0.000  0.500  0.500  1.0
  Sc  Sc8  1  0.234  0.750  0.003  1.0
  Sc  Sc9  1  0.766  0.250  0.997  1.0
  Sc  Sc10  1  0.266  0.250  0.503  1.0
  Sc  Sc11  1  0.734  0.750  0.497  1.0
  S  S12  1  0.170  0.999  0.734  1.0
  S  S13  1  0.830  0.001  0.266  1.0
  S  S14  1  0.330  0.001  0.234  1.0
  S  S15  1  0.670  0.999  0.766  1.0
  S  S16  1  0.670  0.501  0.766  1.0
  S  S17  1  0.330  0.499  0.234  1.0
  S  S18  1  0.830  0.499  0.266  1.0
  S  S19  1  0.170  0.501  0.734  1.0
  S  S20  1  0.077  0.750  0.255  1.0
  S  S21  1  0.923  0.250  0.745  1.0
  S  S22  1  0.423  0.250  0.755  1.0
  S  S23  1  0.577  0.750  0.245  1.0
  S  S24  1  0.091  0.250  0.302  1.0
  S  S25  1  0.909  0.750  0.698  1.0
  S  S26  1  0.409  0.750  0.802  1.0
  S  S27  1  0.591  0.250  0.198  1.0
[/CIF]
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