The material described by Mg2Sc3VS8 is Spinel-derived structured and crystallizes in the trigonal R-3m space group. Mg(1) is bonded to one S(2) and three equivalent S(1) atoms to form MgS4 tetrahedra that share corners with three equivalent V(1)S6 octahedra and corners with nine equivalent Sc(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 54-59°. Sc(1) is bonded to two equivalent S(2) and four equivalent S(1) atoms to form ScS6 octahedra that share corners with six equivalent Mg(1)S4 tetrahedra, edges with two equivalent V(1)S6 octahedra, and edges with four equivalent Sc(1)S6 octahedra. V(1) is bonded to six equivalent S(1) atoms to form VS6 octahedra that share corners with six equivalent Mg(1)S4 tetrahedra and edges with six equivalent Sc(1)S6 octahedra. There are two inequivalent S sites. In the first S site, S(1) is bonded in a rectangular see-saw-like geometry to one Mg(1), two equivalent Sc(1), and one V(1) atom. In the second S site, S(2) is bonded to one Mg(1) and three equivalent Sc(1) atoms to form distorted corner-sharing SMgSc3 trigonal pyramids. is represented by the CIF file [CIF]
data_Mg2Sc3VS8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.525
_cell_length_b   7.463
_cell_length_c   7.517
_cell_angle_alpha   59.787
_cell_angle_beta   59.968
_cell_angle_gamma   59.738
_symmetry_Int_Tables_number   1
_cell_volume   297.383
_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  0.874  0.875  1.0
  Mg  Mg1  1  0.125  0.126  0.125  1.0
  Sc  Sc2  1  0.500  0.500  0.500  1.0
  Sc  Sc3  1  0.500  0.500  0.000  1.0
  Sc  Sc4  1  1.000  0.500  0.500  1.0
  V  V5  1  0.500  1.000  0.500  1.0
  S  S6  1  0.735  0.753  0.735  1.0
  S  S7  1  0.265  0.246  0.723  1.0
  S  S8  1  0.258  0.727  0.258  1.0
  S  S9  1  0.724  0.246  0.265  1.0
  S  S10  1  0.742  0.273  0.742  1.0
  S  S11  1  0.276  0.754  0.735  1.0
  S  S12  1  0.265  0.247  0.265  1.0
  S  S13  1  0.735  0.754  0.277  1.0
[/CIF]
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The material described by Mg2Sc3VS8 is Spinel-derived structured and crystallizes in the trigonal R-3m space group. Mg(1) is bonded to one S(2) and three equivalent S(1) atoms to form MgS4 tetrahedra that share corners with three equivalent V(1)S6 octahedra and corners with nine equivalent Sc(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 54-59°. Sc(1) is bonded to two equivalent S(2) and four equivalent S(1) atoms to form ScS6 octahedra that share corners with six equivalent Mg(1)S4 tetrahedra, edges with two equivalent V(1)S6 octahedra, and edges with four equivalent Sc(1)S6 octahedra. V(1) is bonded to six equivalent S(1) atoms to form VS6 octahedra that share corners with six equivalent Mg(1)S4 tetrahedra and edges with six equivalent Sc(1)S6 octahedra. There are two inequivalent S sites. In the first S site, S(1) is bonded in a rectangular see-saw-like geometry to one Mg(1), two equivalent Sc(1), and one V(1) atom. In the second S site, S(2) is bonded to one Mg(1) and three equivalent Sc(1) atoms to form distorted corner-sharing SMgSc3 trigonal pyramids. is represented by the CIF file [CIF]
data_Mg2Sc3VS8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.525
_cell_length_b   7.463
_cell_length_c   7.517
_cell_angle_alpha   59.787
_cell_angle_beta   59.968
_cell_angle_gamma   59.738
_symmetry_Int_Tables_number   1
_cell_volume   297.383
_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  0.874  0.875  1.0
  Mg  Mg1  1  0.125  0.126  0.125  1.0
  Sc  Sc2  1  0.500  0.500  0.500  1.0
  Sc  Sc3  1  0.500  0.500  0.000  1.0
  Sc  Sc4  1  1.000  0.500  0.500  1.0
  V  V5  1  0.500  1.000  0.500  1.0
  S  S6  1  0.735  0.753  0.735  1.0
  S  S7  1  0.265  0.246  0.723  1.0
  S  S8  1  0.258  0.727  0.258  1.0
  S  S9  1  0.724  0.246  0.265  1.0
  S  S10  1  0.742  0.273  0.742  1.0
  S  S11  1  0.276  0.754  0.735  1.0
  S  S12  1  0.265  0.247  0.265  1.0
  S  S13  1  0.735  0.754  0.277  1.0
[/CIF]
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