The material described by Mg2VIn3S8 is Spinel-derived structured and crystallizes in the triclinic P-1 space group. Mg(1) is bonded to one S(1), one S(2), one S(3), and one S(4) atom to form MgS4 tetrahedra that share corners with three equivalent V(1)S6 octahedra, corners with three equivalent In(1)S6 octahedra, corners with three equivalent In(2)S6 octahedra, and corners with three equivalent In(3)S6 octahedra. The corner-sharing octahedral tilt angles range from 52-61°. V(1) is bonded to two equivalent S(1), two equivalent S(2), and two equivalent S(4) atoms to form VS6 octahedra that share corners with six equivalent Mg(1)S4 tetrahedra, edges with two equivalent In(1)S6 octahedra, edges with two equivalent In(2)S6 octahedra, and edges with two equivalent In(3)S6 octahedra. There are three inequivalent In sites. In the first In site, In(1) is bonded to two equivalent S(2), two equivalent S(3), and two equivalent S(4) atoms to form InS6 octahedra that share corners with six equivalent Mg(1)S4 tetrahedra, edges with two equivalent V(1)S6 octahedra, edges with two equivalent In(2)S6 octahedra, and edges with two equivalent In(3)S6 octahedra. In the second In site, In(2) is bonded to two equivalent S(1), two equivalent S(3), and two equivalent S(4) atoms to form InS6 octahedra that share corners with six equivalent Mg(1)S4 tetrahedra, edges with two equivalent V(1)S6 octahedra, edges with two equivalent In(1)S6 octahedra, and edges with two equivalent In(3)S6 octahedra. In the third In site, In(3) is bonded to two equivalent S(1), two equivalent S(2), and two equivalent S(3) atoms to form InS6 octahedra that share corners with six equivalent Mg(1)S4 tetrahedra, edges with two equivalent V(1)S6 octahedra, edges with two equivalent In(1)S6 octahedra, and edges with two equivalent In(2)S6 octahedra. There are four inequivalent S sites. In the first S site, S(1) is bonded in a rectangular see-saw-like geometry to one Mg(1), one V(1), one In(2), and one In(3) atom. In the second S site, S(2) is bonded in a rectangular see-saw-like geometry to one Mg(1), one V(1), one In(1), and one In(3) atom. In the third S site, S(3) is bonded in a distorted rectangular see-saw-like geometry to one Mg(1), one In(1), one In(2), and one In(3) atom. In the fourth S site, S(4) is bonded in a rectangular see-saw-like geometry to one Mg(1), one V(1), one In(1), and one In(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Mg2VIn3S8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.622
_cell_length_b   7.574
_cell_length_c   7.632
_cell_angle_alpha   60.022
_cell_angle_beta   60.053
_cell_angle_gamma   59.615
_symmetry_Int_Tables_number   1
_cell_volume   310.839
_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  0.876  0.872  0.876  1.0
  Mg  Mg1  1  0.124  0.127  0.124  1.0
  V  V2  1  0.500  0.000  0.500  1.0
  In  In3  1  0.500  0.500  0.500  1.0
  In  In4  1  0.500  0.500  1.000  1.0
  In  In5  1  1.000  0.500  0.500  1.0
  S  S6  1  0.731  0.762  0.731  1.0
  S  S7  1  0.269  0.236  0.725  1.0
  S  S8  1  0.257  0.729  0.258  1.0
  S  S9  1  0.724  0.238  0.269  1.0
  S  S10  1  0.743  0.271  0.742  1.0
  S  S11  1  0.276  0.762  0.731  1.0
  S  S12  1  0.269  0.238  0.269  1.0
  S  S13  1  0.731  0.764  0.275  1.0
[/CIF]
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The material described by Mg2VIn3S8 is Spinel-derived structured and crystallizes in the triclinic P-1 space group. Mg(1) is bonded to one S(1), one S(2), one S(3), and one S(4) atom to form MgS4 tetrahedra that share corners with three equivalent V(1)S6 octahedra, corners with three equivalent In(1)S6 octahedra, corners with three equivalent In(2)S6 octahedra, and corners with three equivalent In(3)S6 octahedra. The corner-sharing octahedral tilt angles range from 52-61°. V(1) is bonded to two equivalent S(1), two equivalent S(2), and two equivalent S(4) atoms to form VS6 octahedra that share corners with six equivalent Mg(1)S4 tetrahedra, edges with two equivalent In(1)S6 octahedra, edges with two equivalent In(2)S6 octahedra, and edges with two equivalent In(3)S6 octahedra. There are three inequivalent In sites. In the first In site, In(1) is bonded to two equivalent S(2), two equivalent S(3), and two equivalent S(4) atoms to form InS6 octahedra that share corners with six equivalent Mg(1)S4 tetrahedra, edges with two equivalent V(1)S6 octahedra, edges with two equivalent In(2)S6 octahedra, and edges with two equivalent In(3)S6 octahedra. In the second In site, In(2) is bonded to two equivalent S(1), two equivalent S(3), and two equivalent S(4) atoms to form InS6 octahedra that share corners with six equivalent Mg(1)S4 tetrahedra, edges with two equivalent V(1)S6 octahedra, edges with two equivalent In(1)S6 octahedra, and edges with two equivalent In(3)S6 octahedra. In the third In site, In(3) is bonded to two equivalent S(1), two equivalent S(2), and two equivalent S(3) atoms to form InS6 octahedra that share corners with six equivalent Mg(1)S4 tetrahedra, edges with two equivalent V(1)S6 octahedra, edges with two equivalent In(1)S6 octahedra, and edges with two equivalent In(2)S6 octahedra. There are four inequivalent S sites. In the first S site, S(1) is bonded in a rectangular see-saw-like geometry to one Mg(1), one V(1), one In(2), and one In(3) atom. In the second S site, S(2) is bonded in a rectangular see-saw-like geometry to one Mg(1), one V(1), one In(1), and one In(3) atom. In the third S site, S(3) is bonded in a distorted rectangular see-saw-like geometry to one Mg(1), one In(1), one In(2), and one In(3) atom. In the fourth S site, S(4) is bonded in a rectangular see-saw-like geometry to one Mg(1), one V(1), one In(1), and one In(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Mg2VIn3S8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.622
_cell_length_b   7.574
_cell_length_c   7.632
_cell_angle_alpha   60.022
_cell_angle_beta   60.053
_cell_angle_gamma   59.615
_symmetry_Int_Tables_number   1
_cell_volume   310.839
_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  0.876  0.872  0.876  1.0
  Mg  Mg1  1  0.124  0.127  0.124  1.0
  V  V2  1  0.500  0.000  0.500  1.0
  In  In3  1  0.500  0.500  0.500  1.0
  In  In4  1  0.500  0.500  1.000  1.0
  In  In5  1  1.000  0.500  0.500  1.0
  S  S6  1  0.731  0.762  0.731  1.0
  S  S7  1  0.269  0.236  0.725  1.0
  S  S8  1  0.257  0.729  0.258  1.0
  S  S9  1  0.724  0.238  0.269  1.0
  S  S10  1  0.743  0.271  0.742  1.0
  S  S11  1  0.276  0.762  0.731  1.0
  S  S12  1  0.269  0.238  0.269  1.0
  S  S13  1  0.731  0.764  0.275  1.0
[/CIF]
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