The compound described by Mg(ScS2)2 crystallizes in the orthorhombic Pnma space group. Mg(1) is bonded in a rectangular see-saw-like geometry to one S(2), one S(3), and two equivalent S(1) atoms. There are two inequivalent Sc sites. In the first Sc site, Sc(1) is bonded to one S(2), two equivalent S(1), and two equivalent S(3) atoms to form distorted ScS5 trigonal bipyramids that share corners with four equivalent Sc(2)S6 octahedra, corners with two equivalent Sc(1)S5 trigonal bipyramids, and  a faceface with one Sc(2)S6 octahedra. The corner-sharing octahedral tilt angles range from 8-79°. In the second Sc site, Sc(2) is bonded to one S(2), one S(3), and four equivalent S(1) atoms to form distorted ScS6 octahedra that share corners with four equivalent Sc(1)S5 trigonal bipyramids, edges with two equivalent Sc(2)S6 octahedra, and  a faceface with one Sc(1)S5 trigonal bipyramid. There are three inequivalent S sites. In the first S site, S(1) is bonded in a 4-coordinate 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 T-shaped geometry to one Mg(1), one Sc(1), and one Sc(2) atom. In the third S site, S(3) is bonded in a rectangular see-saw-like geometry to one Mg(1), one Sc(2), and two equivalent Sc(1) atoms. is represented by the CIF file [CIF]
data_Mg(ScS2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.705
_cell_length_b   7.222
_cell_length_c   10.735
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   597.329
_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  0.171  0.250  0.391  1.0
  Mg  Mg1  1  0.829  0.750  0.609  1.0
  Mg  Mg2  1  0.329  0.750  0.891  1.0
  Mg  Mg3  1  0.671  0.250  0.109  1.0
  Sc  Sc4  1  0.030  0.750  0.300  1.0
  Sc  Sc5  1  0.970  0.250  0.700  1.0
  Sc  Sc6  1  0.470  0.250  0.800  1.0
  Sc  Sc7  1  0.530  0.750  0.200  1.0
  Sc  Sc8  1  0.062  0.250  0.008  1.0
  Sc  Sc9  1  0.938  0.750  0.992  1.0
  Sc  Sc10  1  0.438  0.750  0.508  1.0
  Sc  Sc11  1  0.562  0.250  0.492  1.0
  S  S12  1  0.098  0.517  0.839  1.0
  S  S13  1  0.902  0.483  0.161  1.0
  S  S14  1  0.402  0.483  0.339  1.0
  S  S15  1  0.598  0.517  0.661  1.0
  S  S16  1  0.598  0.983  0.661  1.0
  S  S17  1  0.402  0.017  0.339  1.0
  S  S18  1  0.902  0.017  0.161  1.0
  S  S19  1  0.098  0.983  0.839  1.0
  S  S20  1  0.881  0.250  0.474  1.0
  S  S21  1  0.119  0.750  0.526  1.0
  S  S22  1  0.619  0.750  0.974  1.0
  S  S23  1  0.381  0.250  0.026  1.0
  S  S24  1  0.230  0.750  0.113  1.0
  S  S25  1  0.770  0.250  0.887  1.0
  S  S26  1  0.270  0.250  0.613  1.0
  S  S27  1  0.730  0.750  0.387  1.0
[/CIF]
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The compound described by Mg(ScS2)2 crystallizes in the orthorhombic Pnma space group. Mg(1) is bonded in a rectangular see-saw-like geometry to one S(2), one S(3), and two equivalent S(1) atoms. There are two inequivalent Sc sites. In the first Sc site, Sc(1) is bonded to one S(2), two equivalent S(1), and two equivalent S(3) atoms to form distorted ScS5 trigonal bipyramids that share corners with four equivalent Sc(2)S6 octahedra, corners with two equivalent Sc(1)S5 trigonal bipyramids, and  a faceface with one Sc(2)S6 octahedra. The corner-sharing octahedral tilt angles range from 8-79°. In the second Sc site, Sc(2) is bonded to one S(2), one S(3), and four equivalent S(1) atoms to form distorted ScS6 octahedra that share corners with four equivalent Sc(1)S5 trigonal bipyramids, edges with two equivalent Sc(2)S6 octahedra, and  a faceface with one Sc(1)S5 trigonal bipyramid. There are three inequivalent S sites. In the first S site, S(1) is bonded in a 4-coordinate 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 T-shaped geometry to one Mg(1), one Sc(1), and one Sc(2) atom. In the third S site, S(3) is bonded in a rectangular see-saw-like geometry to one Mg(1), one Sc(2), and two equivalent Sc(1) atoms. is represented by the CIF file [CIF]
data_Mg(ScS2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.705
_cell_length_b   7.222
_cell_length_c   10.735
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   597.329
_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  0.171  0.250  0.391  1.0
  Mg  Mg1  1  0.829  0.750  0.609  1.0
  Mg  Mg2  1  0.329  0.750  0.891  1.0
  Mg  Mg3  1  0.671  0.250  0.109  1.0
  Sc  Sc4  1  0.030  0.750  0.300  1.0
  Sc  Sc5  1  0.970  0.250  0.700  1.0
  Sc  Sc6  1  0.470  0.250  0.800  1.0
  Sc  Sc7  1  0.530  0.750  0.200  1.0
  Sc  Sc8  1  0.062  0.250  0.008  1.0
  Sc  Sc9  1  0.938  0.750  0.992  1.0
  Sc  Sc10  1  0.438  0.750  0.508  1.0
  Sc  Sc11  1  0.562  0.250  0.492  1.0
  S  S12  1  0.098  0.517  0.839  1.0
  S  S13  1  0.902  0.483  0.161  1.0
  S  S14  1  0.402  0.483  0.339  1.0
  S  S15  1  0.598  0.517  0.661  1.0
  S  S16  1  0.598  0.983  0.661  1.0
  S  S17  1  0.402  0.017  0.339  1.0
  S  S18  1  0.902  0.017  0.161  1.0
  S  S19  1  0.098  0.983  0.839  1.0
  S  S20  1  0.881  0.250  0.474  1.0
  S  S21  1  0.119  0.750  0.526  1.0
  S  S22  1  0.619  0.750  0.974  1.0
  S  S23  1  0.381  0.250  0.026  1.0
  S  S24  1  0.230  0.750  0.113  1.0
  S  S25  1  0.770  0.250  0.887  1.0
  S  S26  1  0.270  0.250  0.613  1.0
  S  S27  1  0.730  0.750  0.387  1.0
[/CIF]
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