The material described by V7(CuS6)2 crystallizes in the triclinic P-1 space group. There are four inequivalent V sites. In the first V site, V(1) is bonded to one S(1), one S(4), one S(5), one S(6), and two equivalent S(3) atoms to form distorted VS6 octahedra that share  a cornercorner with one V(4)S6 octahedra, corners with five equivalent Cu(1)S6 octahedra,  an edgeedge with one V(1)S6 octahedra, edges with two equivalent V(2)S6 octahedra, edges with three equivalent V(3)S6 octahedra, and  a faceface with one V(4)S6 octahedra. The corner-sharing octahedral tilt angles range from 51-53°. In the second V site, V(2) is bonded to one S(1), one S(6), two equivalent S(2), and two equivalent S(5) atoms to form distorted VS6 octahedra that share corners with two equivalent V(4)S6 octahedra, corners with four equivalent Cu(1)S6 octahedra, edges with two equivalent V(1)S6 octahedra, edges with two equivalent V(2)S6 octahedra, edges with two equivalent V(3)S6 octahedra, and  a faceface with one Cu(1)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), one S(2), one S(3), one S(6), and two equivalent S(4) atoms to form distorted VS6 octahedra that share corners with three equivalent V(4)S6 octahedra, corners with three equivalent Cu(1)S6 octahedra,  an edgeedge with one V(3)S6 octahedra, edges with two equivalent V(2)S6 octahedra, edges with three equivalent V(1)S6 octahedra, and  a faceface with one Cu(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 50-54°. In the fourth V site, V(4) is bonded to two equivalent S(3), two equivalent S(4), and two equivalent S(5) atoms to form VS6 octahedra that share corners with two equivalent V(1)S6 octahedra, corners with four equivalent V(2)S6 octahedra, corners with six equivalent V(3)S6 octahedra, edges with two equivalent Cu(1)S6 octahedra, and faces with two equivalent V(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 50-54°. Cu(1) is bonded to one S(1), one S(2), one S(4), one S(5), and two equivalent S(6) atoms to form CuS6 octahedra that share corners with three equivalent V(3)S6 octahedra, corners with four equivalent V(2)S6 octahedra, corners with five equivalent V(1)S6 octahedra,  an edgeedge with one V(4)S6 octahedra,  an edgeedge with one Cu(1)S6 octahedra,  a faceface with one V(2)S6 octahedra, and  a faceface with one V(3)S6 octahedra. The corner-sharing octahedral tilt angles range from 51-54°. There are six inequivalent S sites. In the first S site, S(1) is bonded in a distorted rectangular see-saw-like geometry to one V(1), one V(2), one V(3), and one Cu(1) atom. In the second S site, S(2) is bonded in a distorted rectangular see-saw-like geometry to one V(3), two equivalent V(2), and one Cu(1) atom. In the third S site, S(3) is bonded in a distorted rectangular see-saw-like geometry to one V(3), one V(4), and two equivalent V(1) atoms. In the fourth S site, S(4) is bonded in a 5-coordinate geometry to one V(1), one V(4), two equivalent V(3), and one Cu(1) atom. In the fifth S site, S(5) is bonded in a 5-coordinate geometry to one V(1), one V(4), two equivalent V(2), and one Cu(1) atom. In the sixth S site, S(6) is bonded in a 5-coordinate geometry to one V(1), one V(2), one V(3), and two equivalent Cu(1) atoms. is represented by the CIF card [CIF]
data_V7(CuS6)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.656
_cell_length_b   6.707
_cell_length_c   8.029
_cell_angle_alpha   108.016
_cell_angle_beta   90.060
_cell_angle_gamma   106.549
_symmetry_Int_Tables_number   1
_cell_volume   325.184
_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
  V  V0  1  0.052  0.358  0.846  1.0
  V  V1  1  0.716  0.025  0.513  1.0
  V  V2  1  0.385  0.690  0.181  1.0
  V  V3  1  0.615  0.310  0.819  1.0
  V  V4  1  0.284  0.975  0.487  1.0
  V  V5  1  0.948  0.642  0.154  1.0
  V  V6  1  0.000  0.000  0.000  1.0
  Cu  Cu7  1  0.667  0.667  0.666  1.0
  Cu  Cu8  1  0.333  0.333  0.334  1.0
  S  S9  1  0.856  0.403  0.628  1.0
  S  S10  1  0.523  0.069  0.296  1.0
  S  S11  1  0.188  0.739  0.963  1.0
  S  S12  1  0.812  0.261  0.037  1.0
  S  S13  1  0.477  0.931  0.704  1.0
  S  S14  1  0.144  0.597  0.372  1.0
  S  S15  1  0.320  0.298  0.014  1.0
  S  S16  1  0.992  0.970  0.688  1.0
  S  S17  1  0.658  0.636  0.350  1.0
  S  S18  1  0.342  0.364  0.650  1.0
  S  S19  1  0.008  0.030  0.312  1.0
  S  S20  1  0.680  0.702  0.986  1.0
[/CIF]
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The material described by V7(CuS6)2 crystallizes in the triclinic P-1 space group. There are four inequivalent V sites. In the first V site, V(1) is bonded to one S(1), one S(4), one S(5), one S(6), and two equivalent S(3) atoms to form distorted VS6 octahedra that share  a cornercorner with one V(4)S6 octahedra, corners with five equivalent Cu(1)S6 octahedra,  an edgeedge with one V(1)S6 octahedra, edges with two equivalent V(2)S6 octahedra, edges with three equivalent V(3)S6 octahedra, and  a faceface with one V(4)S6 octahedra. The corner-sharing octahedral tilt angles range from 51-53°. In the second V site, V(2) is bonded to one S(1), one S(6), two equivalent S(2), and two equivalent S(5) atoms to form distorted VS6 octahedra that share corners with two equivalent V(4)S6 octahedra, corners with four equivalent Cu(1)S6 octahedra, edges with two equivalent V(1)S6 octahedra, edges with two equivalent V(2)S6 octahedra, edges with two equivalent V(3)S6 octahedra, and  a faceface with one Cu(1)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), one S(2), one S(3), one S(6), and two equivalent S(4) atoms to form distorted VS6 octahedra that share corners with three equivalent V(4)S6 octahedra, corners with three equivalent Cu(1)S6 octahedra,  an edgeedge with one V(3)S6 octahedra, edges with two equivalent V(2)S6 octahedra, edges with three equivalent V(1)S6 octahedra, and  a faceface with one Cu(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 50-54°. In the fourth V site, V(4) is bonded to two equivalent S(3), two equivalent S(4), and two equivalent S(5) atoms to form VS6 octahedra that share corners with two equivalent V(1)S6 octahedra, corners with four equivalent V(2)S6 octahedra, corners with six equivalent V(3)S6 octahedra, edges with two equivalent Cu(1)S6 octahedra, and faces with two equivalent V(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 50-54°. Cu(1) is bonded to one S(1), one S(2), one S(4), one S(5), and two equivalent S(6) atoms to form CuS6 octahedra that share corners with three equivalent V(3)S6 octahedra, corners with four equivalent V(2)S6 octahedra, corners with five equivalent V(1)S6 octahedra,  an edgeedge with one V(4)S6 octahedra,  an edgeedge with one Cu(1)S6 octahedra,  a faceface with one V(2)S6 octahedra, and  a faceface with one V(3)S6 octahedra. The corner-sharing octahedral tilt angles range from 51-54°. There are six inequivalent S sites. In the first S site, S(1) is bonded in a distorted rectangular see-saw-like geometry to one V(1), one V(2), one V(3), and one Cu(1) atom. In the second S site, S(2) is bonded in a distorted rectangular see-saw-like geometry to one V(3), two equivalent V(2), and one Cu(1) atom. In the third S site, S(3) is bonded in a distorted rectangular see-saw-like geometry to one V(3), one V(4), and two equivalent V(1) atoms. In the fourth S site, S(4) is bonded in a 5-coordinate geometry to one V(1), one V(4), two equivalent V(3), and one Cu(1) atom. In the fifth S site, S(5) is bonded in a 5-coordinate geometry to one V(1), one V(4), two equivalent V(2), and one Cu(1) atom. In the sixth S site, S(6) is bonded in a 5-coordinate geometry to one V(1), one V(2), one V(3), and two equivalent Cu(1) atoms. is represented by the CIF card [CIF]
data_V7(CuS6)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.656
_cell_length_b   6.707
_cell_length_c   8.029
_cell_angle_alpha   108.016
_cell_angle_beta   90.060
_cell_angle_gamma   106.549
_symmetry_Int_Tables_number   1
_cell_volume   325.184
_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
  V  V0  1  0.052  0.358  0.846  1.0
  V  V1  1  0.716  0.025  0.513  1.0
  V  V2  1  0.385  0.690  0.181  1.0
  V  V3  1  0.615  0.310  0.819  1.0
  V  V4  1  0.284  0.975  0.487  1.0
  V  V5  1  0.948  0.642  0.154  1.0
  V  V6  1  0.000  0.000  0.000  1.0
  Cu  Cu7  1  0.667  0.667  0.666  1.0
  Cu  Cu8  1  0.333  0.333  0.334  1.0
  S  S9  1  0.856  0.403  0.628  1.0
  S  S10  1  0.523  0.069  0.296  1.0
  S  S11  1  0.188  0.739  0.963  1.0
  S  S12  1  0.812  0.261  0.037  1.0
  S  S13  1  0.477  0.931  0.704  1.0
  S  S14  1  0.144  0.597  0.372  1.0
  S  S15  1  0.320  0.298  0.014  1.0
  S  S16  1  0.992  0.970  0.688  1.0
  S  S17  1  0.658  0.636  0.350  1.0
  S  S18  1  0.342  0.364  0.650  1.0
  S  S19  1  0.008  0.030  0.312  1.0
  S  S20  1  0.680  0.702  0.986  1.0
[/CIF]
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