The material described by Mg2ScV3S8 is Spinel-derived structured and crystallizes in the monoclinic C2/m space group. Mg(1) is bonded to one S(1), one S(3), and two equivalent S(2) atoms to form MgS4 tetrahedra that share corners with three equivalent Sc(1)S6 octahedra, corners with three equivalent V(2)S6 octahedra, and corners with six equivalent V(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 56-62°. Sc(1) is bonded to two equivalent S(3) and four equivalent S(2) atoms to form ScS6 octahedra that share corners with six equivalent Mg(1)S4 tetrahedra, edges with two equivalent V(2)S6 octahedra, and edges with four equivalent V(1)S6 octahedra. There are two inequivalent V sites. In the first V site, V(1) is bonded to two equivalent S(1), two equivalent S(2), and two equivalent S(3) atoms to form VS6 octahedra that share corners with six equivalent Mg(1)S4 tetrahedra, edges with two equivalent Sc(1)S6 octahedra, edges with two equivalent V(1)S6 octahedra, and edges with two equivalent V(2)S6 octahedra. In the second V site, V(2) is bonded to two equivalent S(1) and four equivalent S(2) atoms to form VS6 octahedra that share corners with six equivalent Mg(1)S4 tetrahedra, edges with two equivalent Sc(1)S6 octahedra, and edges with four equivalent V(1)S6 octahedra. There are three inequivalent S sites. In the first S site, S(1) is bonded to one Mg(1), one V(2), and two equivalent V(1) atoms to form distorted corner-sharing SMgV3 trigonal pyramids. In the second S site, S(2) is bonded in a rectangular see-saw-like geometry to one Mg(1), one Sc(1), one V(1), and one V(2) atom. In the third S site, S(3) is bonded in a rectangular see-saw-like geometry to one Mg(1), one Sc(1), and two equivalent V(1) atoms. is represented by the CIF card [CIF]
data_Mg2ScV3S8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.332
_cell_length_b   7.336
_cell_length_c   7.335
_cell_angle_alpha   59.993
_cell_angle_beta   59.673
_cell_angle_gamma   59.936
_symmetry_Int_Tables_number   1
_cell_volume   278.107
_cell_formula_units_Z   1
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
  V  V3  1  0.500  0.500  1.000  1.0
  V  V4  1  1.000  0.500  0.500  1.0
  V  V5  1  0.500  1.000  0.500  1.0
  S  S6  1  0.738  0.738  0.738  1.0
  S  S7  1  0.252  0.253  0.720  1.0
  S  S8  1  0.253  0.720  0.253  1.0
  S  S9  1  0.720  0.253  0.252  1.0
  S  S10  1  0.747  0.280  0.747  1.0
  S  S11  1  0.280  0.747  0.748  1.0
  S  S12  1  0.262  0.262  0.262  1.0
  S  S13  1  0.748  0.747  0.280  1.0
[/CIF]
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The material described by Mg2ScV3S8 is Spinel-derived structured and crystallizes in the monoclinic C2/m space group. Mg(1) is bonded to one S(1), one S(3), and two equivalent S(2) atoms to form MgS4 tetrahedra that share corners with three equivalent Sc(1)S6 octahedra, corners with three equivalent V(2)S6 octahedra, and corners with six equivalent V(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 56-62°. Sc(1) is bonded to two equivalent S(3) and four equivalent S(2) atoms to form ScS6 octahedra that share corners with six equivalent Mg(1)S4 tetrahedra, edges with two equivalent V(2)S6 octahedra, and edges with four equivalent V(1)S6 octahedra. There are two inequivalent V sites. In the first V site, V(1) is bonded to two equivalent S(1), two equivalent S(2), and two equivalent S(3) atoms to form VS6 octahedra that share corners with six equivalent Mg(1)S4 tetrahedra, edges with two equivalent Sc(1)S6 octahedra, edges with two equivalent V(1)S6 octahedra, and edges with two equivalent V(2)S6 octahedra. In the second V site, V(2) is bonded to two equivalent S(1) and four equivalent S(2) atoms to form VS6 octahedra that share corners with six equivalent Mg(1)S4 tetrahedra, edges with two equivalent Sc(1)S6 octahedra, and edges with four equivalent V(1)S6 octahedra. There are three inequivalent S sites. In the first S site, S(1) is bonded to one Mg(1), one V(2), and two equivalent V(1) atoms to form distorted corner-sharing SMgV3 trigonal pyramids. In the second S site, S(2) is bonded in a rectangular see-saw-like geometry to one Mg(1), one Sc(1), one V(1), and one V(2) atom. In the third S site, S(3) is bonded in a rectangular see-saw-like geometry to one Mg(1), one Sc(1), and two equivalent V(1) atoms. is represented by the CIF card [CIF]
data_Mg2ScV3S8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.332
_cell_length_b   7.336
_cell_length_c   7.335
_cell_angle_alpha   59.993
_cell_angle_beta   59.673
_cell_angle_gamma   59.936
_symmetry_Int_Tables_number   1
_cell_volume   278.107
_cell_formula_units_Z   1
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
  V  V3  1  0.500  0.500  1.000  1.0
  V  V4  1  1.000  0.500  0.500  1.0
  V  V5  1  0.500  1.000  0.500  1.0
  S  S6  1  0.738  0.738  0.738  1.0
  S  S7  1  0.252  0.253  0.720  1.0
  S  S8  1  0.253  0.720  0.253  1.0
  S  S9  1  0.720  0.253  0.252  1.0
  S  S10  1  0.747  0.280  0.747  1.0
  S  S11  1  0.280  0.747  0.748  1.0
  S  S12  1  0.262  0.262  0.262  1.0
  S  S13  1  0.748  0.747  0.280  1.0
[/CIF]
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