The compound described by Cs(V3S4)2 crystallizes in the triclinic P-1 space group. Cs(1) is bonded in a 6-coordinate geometry to two equivalent S(2), two equivalent S(3), and two equivalent S(4) atoms. There are three inequivalent V sites. In the first V site, V(1) is bonded to one S(2), two equivalent S(1), and three equivalent S(4) atoms to form a mixture of distorted edge, face, and corner-sharing VS6 octahedra. The corner-sharing octahedral tilt angles range from 44-52°. In the second V site, V(2) is bonded to one S(3), two equivalent S(1), and three equivalent S(2) atoms to form a mixture of distorted edge, face, and corner-sharing VS6 octahedra. The corner-sharing octahedral tilt angles range from 44-52°. In the third V site, V(3) is bonded to one S(4), two equivalent S(1), and three equivalent S(3) atoms to form a mixture of distorted edge, face, and corner-sharing VS6 octahedra. The corner-sharing octahedral tilt angles range from 45-52°. There are four inequivalent S sites. In the first S site, S(1) is bonded to two equivalent V(1), two equivalent V(2), and two equivalent V(3) atoms to form distorted face-sharing SV6 pentagonal pyramids. In the second S site, S(2) is bonded in a 5-coordinate geometry to one Cs(1), one V(1), and three equivalent V(2) atoms. In the third S site, S(3) is bonded in a 5-coordinate geometry to one Cs(1), one V(2), and three equivalent V(3) atoms. In the fourth S site, S(4) is bonded in a 5-coordinate geometry to one Cs(1), one V(3), and three equivalent V(1) atoms. is represented by the CIF file [CIF]
data_Cs(V3S4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.259
_cell_length_b   9.353
_cell_length_c   9.358
_cell_angle_alpha   119.900
_cell_angle_beta   90.011
_cell_angle_gamma   90.007
_symmetry_Int_Tables_number   1
_cell_volume   247.312
_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  0.000  0.000  1.0
  V  V1  1  0.748  0.375  0.886  1.0
  V  V2  1  0.748  0.113  0.488  1.0
  V  V3  1  0.748  0.511  0.625  1.0
  V  V4  1  0.252  0.625  0.114  1.0
  V  V5  1  0.252  0.887  0.512  1.0
  V  V6  1  0.252  0.489  0.375  1.0
  S  S7  1  0.751  0.667  0.333  1.0
  S  S8  1  0.249  0.333  0.667  1.0
  S  S9  1  0.755  0.055  0.700  1.0
  S  S10  1  0.755  0.300  0.356  1.0
  S  S11  1  0.755  0.644  0.945  1.0
  S  S12  1  0.245  0.945  0.300  1.0
  S  S13  1  0.245  0.700  0.644  1.0
  S  S14  1  0.245  0.356  0.055  1.0
[/CIF]
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The compound described by Cs(V3S4)2 crystallizes in the triclinic P-1 space group. Cs(1) is bonded in a 6-coordinate geometry to two equivalent S(2), two equivalent S(3), and two equivalent S(4) atoms. There are three inequivalent V sites. In the first V site, V(1) is bonded to one S(2), two equivalent S(1), and three equivalent S(4) atoms to form a mixture of distorted edge, face, and corner-sharing VS6 octahedra. The corner-sharing octahedral tilt angles range from 44-52°. In the second V site, V(2) is bonded to one S(3), two equivalent S(1), and three equivalent S(2) atoms to form a mixture of distorted edge, face, and corner-sharing VS6 octahedra. The corner-sharing octahedral tilt angles range from 44-52°. In the third V site, V(3) is bonded to one S(4), two equivalent S(1), and three equivalent S(3) atoms to form a mixture of distorted edge, face, and corner-sharing VS6 octahedra. The corner-sharing octahedral tilt angles range from 45-52°. There are four inequivalent S sites. In the first S site, S(1) is bonded to two equivalent V(1), two equivalent V(2), and two equivalent V(3) atoms to form distorted face-sharing SV6 pentagonal pyramids. In the second S site, S(2) is bonded in a 5-coordinate geometry to one Cs(1), one V(1), and three equivalent V(2) atoms. In the third S site, S(3) is bonded in a 5-coordinate geometry to one Cs(1), one V(2), and three equivalent V(3) atoms. In the fourth S site, S(4) is bonded in a 5-coordinate geometry to one Cs(1), one V(3), and three equivalent V(1) atoms. is represented by the CIF file [CIF]
data_Cs(V3S4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.259
_cell_length_b   9.353
_cell_length_c   9.358
_cell_angle_alpha   119.900
_cell_angle_beta   90.011
_cell_angle_gamma   90.007
_symmetry_Int_Tables_number   1
_cell_volume   247.312
_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  0.000  0.000  1.0
  V  V1  1  0.748  0.375  0.886  1.0
  V  V2  1  0.748  0.113  0.488  1.0
  V  V3  1  0.748  0.511  0.625  1.0
  V  V4  1  0.252  0.625  0.114  1.0
  V  V5  1  0.252  0.887  0.512  1.0
  V  V6  1  0.252  0.489  0.375  1.0
  S  S7  1  0.751  0.667  0.333  1.0
  S  S8  1  0.249  0.333  0.667  1.0
  S  S9  1  0.755  0.055  0.700  1.0
  S  S10  1  0.755  0.300  0.356  1.0
  S  S11  1  0.755  0.644  0.945  1.0
  S  S12  1  0.245  0.945  0.300  1.0
  S  S13  1  0.245  0.700  0.644  1.0
  S  S14  1  0.245  0.356  0.055  1.0
[/CIF]
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