The material described by CsV5S8 crystallizes in the monoclinic C2/m space group. Cs(1) is bonded to two equivalent S(1), four equivalent S(2), and four equivalent S(3) atoms to form distorted CsS10 cuboctahedra that share corners with six equivalent V(2)S6 octahedra, corners with eight equivalent V(3)S6 octahedra, edges with two equivalent V(2)S6 octahedra, edges with four equivalent V(1)S6 octahedra, faces with two equivalent Cs(1)S10 cuboctahedra, and faces with two equivalent V(3)S6 octahedra. The corner-sharing octahedral tilt angles range from 14-49°. There are three inequivalent V sites. In the first V site, V(1) is bonded to two equivalent S(2) and four equivalent S(1) atoms to form VS6 octahedra that share corners with four equivalent V(3)S6 octahedra, edges with four equivalent Cs(1)S10 cuboctahedra, edges with two equivalent V(1)S6 octahedra, and edges with four equivalent V(2)S6 octahedra. The corner-sharing octahedral tilt angles are 49°. In the second V site, V(2) is bonded to one S(1), two equivalent S(2), and three equivalent S(4) atoms to form distorted VS6 octahedra that share corners with three equivalent Cs(1)S10 cuboctahedra, corners with four equivalent V(3)S6 octahedra,  an edgeedge with one Cs(1)S10 cuboctahedra, edges with two equivalent V(1)S6 octahedra, edges with four equivalent V(2)S6 octahedra, and  a faceface with one V(3)S6 octahedra. The corner-sharing octahedral tilt angles range from 50-54°. In the third V site, V(3) is bonded to one S(1), two equivalent S(4), and three equivalent S(3) atoms to form VS6 octahedra that share corners with four equivalent Cs(1)S10 cuboctahedra, corners with two equivalent V(1)S6 octahedra, corners with four equivalent V(2)S6 octahedra, edges with four equivalent V(3)S6 octahedra,  a faceface with one Cs(1)S10 cuboctahedra, and  a faceface with one V(2)S6 octahedra. The corner-sharing octahedral tilt angles range from 49-54°. There are four inequivalent S sites. In the first S site, S(1) is bonded in a 4-coordinate geometry to one Cs(1), one V(2), one V(3), and two equivalent V(1) atoms. In the second S site, S(2) is bonded in a 5-coordinate geometry to two equivalent Cs(1), one V(1), and two equivalent V(2) atoms. In the third S site, S(3) is bonded in a 5-coordinate geometry to two equivalent Cs(1) and three equivalent V(3) atoms. In the fourth S site, S(4) is bonded in a 5-coordinate geometry to two equivalent V(3) and three equivalent V(2) atoms. is represented by the CIF file [CIF]
data_CsV5S8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.001
_cell_length_b   9.001
_cell_length_c   8.968
_cell_angle_alpha   76.784
_cell_angle_beta   76.784
_cell_angle_gamma   21.551
_symmetry_Int_Tables_number   1
_cell_volume   259.543
_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
  Cs  Cs0  1  0.500  0.500  0.500  1.0
  V  V1  1  0.000  0.000  0.000  1.0
  V  V2  1  0.351  0.351  0.994  1.0
  V  V3  1  0.294  0.294  0.331  1.0
  V  V4  1  0.706  0.706  0.669  1.0
  V  V5  1  0.649  0.649  0.006  1.0
  S  S6  1  0.428  0.428  0.168  1.0
  S  S7  1  0.911  0.911  0.830  1.0
  S  S8  1  0.830  0.830  0.492  1.0
  S  S9  1  0.761  0.761  0.151  1.0
  S  S10  1  0.239  0.239  0.849  1.0
  S  S11  1  0.170  0.170  0.508  1.0
  S  S12  1  0.089  0.089  0.170  1.0
  S  S13  1  0.572  0.572  0.832  1.0
[/CIF]
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The material described by CsV5S8 crystallizes in the monoclinic C2/m space group. Cs(1) is bonded to two equivalent S(1), four equivalent S(2), and four equivalent S(3) atoms to form distorted CsS10 cuboctahedra that share corners with six equivalent V(2)S6 octahedra, corners with eight equivalent V(3)S6 octahedra, edges with two equivalent V(2)S6 octahedra, edges with four equivalent V(1)S6 octahedra, faces with two equivalent Cs(1)S10 cuboctahedra, and faces with two equivalent V(3)S6 octahedra. The corner-sharing octahedral tilt angles range from 14-49°. There are three inequivalent V sites. In the first V site, V(1) is bonded to two equivalent S(2) and four equivalent S(1) atoms to form VS6 octahedra that share corners with four equivalent V(3)S6 octahedra, edges with four equivalent Cs(1)S10 cuboctahedra, edges with two equivalent V(1)S6 octahedra, and edges with four equivalent V(2)S6 octahedra. The corner-sharing octahedral tilt angles are 49°. In the second V site, V(2) is bonded to one S(1), two equivalent S(2), and three equivalent S(4) atoms to form distorted VS6 octahedra that share corners with three equivalent Cs(1)S10 cuboctahedra, corners with four equivalent V(3)S6 octahedra,  an edgeedge with one Cs(1)S10 cuboctahedra, edges with two equivalent V(1)S6 octahedra, edges with four equivalent V(2)S6 octahedra, and  a faceface with one V(3)S6 octahedra. The corner-sharing octahedral tilt angles range from 50-54°. In the third V site, V(3) is bonded to one S(1), two equivalent S(4), and three equivalent S(3) atoms to form VS6 octahedra that share corners with four equivalent Cs(1)S10 cuboctahedra, corners with two equivalent V(1)S6 octahedra, corners with four equivalent V(2)S6 octahedra, edges with four equivalent V(3)S6 octahedra,  a faceface with one Cs(1)S10 cuboctahedra, and  a faceface with one V(2)S6 octahedra. The corner-sharing octahedral tilt angles range from 49-54°. There are four inequivalent S sites. In the first S site, S(1) is bonded in a 4-coordinate geometry to one Cs(1), one V(2), one V(3), and two equivalent V(1) atoms. In the second S site, S(2) is bonded in a 5-coordinate geometry to two equivalent Cs(1), one V(1), and two equivalent V(2) atoms. In the third S site, S(3) is bonded in a 5-coordinate geometry to two equivalent Cs(1) and three equivalent V(3) atoms. In the fourth S site, S(4) is bonded in a 5-coordinate geometry to two equivalent V(3) and three equivalent V(2) atoms. is represented by the CIF file [CIF]
data_CsV5S8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.001
_cell_length_b   9.001
_cell_length_c   8.968
_cell_angle_alpha   76.784
_cell_angle_beta   76.784
_cell_angle_gamma   21.551
_symmetry_Int_Tables_number   1
_cell_volume   259.543
_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
  Cs  Cs0  1  0.500  0.500  0.500  1.0
  V  V1  1  0.000  0.000  0.000  1.0
  V  V2  1  0.351  0.351  0.994  1.0
  V  V3  1  0.294  0.294  0.331  1.0
  V  V4  1  0.706  0.706  0.669  1.0
  V  V5  1  0.649  0.649  0.006  1.0
  S  S6  1  0.428  0.428  0.168  1.0
  S  S7  1  0.911  0.911  0.830  1.0
  S  S8  1  0.830  0.830  0.492  1.0
  S  S9  1  0.761  0.761  0.151  1.0
  S  S10  1  0.239  0.239  0.849  1.0
  S  S11  1  0.170  0.170  0.508  1.0
  S  S12  1  0.089  0.089  0.170  1.0
  S  S13  1  0.572  0.572  0.832  1.0
[/CIF]
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