The structure described by VCuSnS4 is Spinel-derived structured and crystallizes in the orthorhombic Imma space group. V(1) is bonded to two equivalent S(1) and four equivalent S(2) atoms to form VS6 octahedra that share corners with six equivalent Cu(1)S4 tetrahedra, edges with two equivalent V(1)S6 octahedra, and edges with four equivalent Sn(1)S6 octahedra. Cu(1) is bonded to two equivalent S(1) and two equivalent S(2) atoms to form CuS4 tetrahedra that share corners with six equivalent V(1)S6 octahedra and corners with six equivalent Sn(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 48-61°. Sn(1) is bonded to two equivalent S(2) and four equivalent S(1) atoms to form SnS6 octahedra that share corners with six equivalent Cu(1)S4 tetrahedra, edges with two equivalent Sn(1)S6 octahedra, and edges with four equivalent V(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 V(1), one Cu(1), and two equivalent Sn(1) atoms. In the second S site, S(2) is bonded in a rectangular see-saw-like geometry to two equivalent V(1), one Cu(1), and one Sn(1) atom. is represented by the CIF card [CIF]
data_VCuSnS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.280
_cell_length_b   7.019
_cell_length_c   7.397
_cell_angle_alpha   90.000
_cell_angle_beta   59.469
_cell_angle_gamma   118.818
_symmetry_Int_Tables_number   1
_cell_volume   269.830
_cell_formula_units_Z   2
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
  V  V0  1  0.500  0.500  0.000  1.0
  V  V1  1  0.500  0.000  0.000  1.0
  Cu  Cu2  1  0.736  0.368  0.382  1.0
  Cu  Cu3  1  0.264  0.632  0.618  1.0
  Sn  Sn4  1  0.000  0.000  0.500  1.0
  Sn  Sn5  1  0.000  0.000  0.000  1.0
  S  S6  1  0.029  0.760  0.235  1.0
  S  S7  1  0.029  0.269  0.235  1.0
  S  S8  1  0.499  0.250  0.768  1.0
  S  S9  1  0.499  0.250  0.232  1.0
  S  S10  1  0.971  0.240  0.765  1.0
  S  S11  1  0.971  0.731  0.765  1.0
  S  S12  1  0.501  0.750  0.232  1.0
  S  S13  1  0.501  0.750  0.768  1.0
[/CIF]
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The structure described by VCuSnS4 is Spinel-derived structured and crystallizes in the orthorhombic Imma space group. V(1) is bonded to two equivalent S(1) and four equivalent S(2) atoms to form VS6 octahedra that share corners with six equivalent Cu(1)S4 tetrahedra, edges with two equivalent V(1)S6 octahedra, and edges with four equivalent Sn(1)S6 octahedra. Cu(1) is bonded to two equivalent S(1) and two equivalent S(2) atoms to form CuS4 tetrahedra that share corners with six equivalent V(1)S6 octahedra and corners with six equivalent Sn(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 48-61°. Sn(1) is bonded to two equivalent S(2) and four equivalent S(1) atoms to form SnS6 octahedra that share corners with six equivalent Cu(1)S4 tetrahedra, edges with two equivalent Sn(1)S6 octahedra, and edges with four equivalent V(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 V(1), one Cu(1), and two equivalent Sn(1) atoms. In the second S site, S(2) is bonded in a rectangular see-saw-like geometry to two equivalent V(1), one Cu(1), and one Sn(1) atom. is represented by the CIF card [CIF]
data_VCuSnS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.280
_cell_length_b   7.019
_cell_length_c   7.397
_cell_angle_alpha   90.000
_cell_angle_beta   59.469
_cell_angle_gamma   118.818
_symmetry_Int_Tables_number   1
_cell_volume   269.830
_cell_formula_units_Z   2
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
  V  V0  1  0.500  0.500  0.000  1.0
  V  V1  1  0.500  0.000  0.000  1.0
  Cu  Cu2  1  0.736  0.368  0.382  1.0
  Cu  Cu3  1  0.264  0.632  0.618  1.0
  Sn  Sn4  1  0.000  0.000  0.500  1.0
  Sn  Sn5  1  0.000  0.000  0.000  1.0
  S  S6  1  0.029  0.760  0.235  1.0
  S  S7  1  0.029  0.269  0.235  1.0
  S  S8  1  0.499  0.250  0.768  1.0
  S  S9  1  0.499  0.250  0.232  1.0
  S  S10  1  0.971  0.240  0.765  1.0
  S  S11  1  0.971  0.731  0.765  1.0
  S  S12  1  0.501  0.750  0.232  1.0
  S  S13  1  0.501  0.750  0.768  1.0
[/CIF]
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