The structure described by TlV5Se8 crystallizes in the monoclinic C2/m space group. The structure consists of two 7440-28-0 atoms inside a V5Se8 framework. In the V5Se8 framework, there are three inequivalent V sites. In the first V site, V(1) is bonded to one Se(3), two equivalent Se(4), and three equivalent Se(2) atoms to form a mixture of distorted face, corner, and edge-sharing VSe6 octahedra. The corner-sharing octahedral tilt angles range from 50-55°. In the second V site, V(2) is bonded to one Se(3), two equivalent Se(2), and three equivalent Se(1) atoms to form a mixture of face, corner, and edge-sharing VSe6 octahedra. The corner-sharing octahedral tilt angles range from 50-55°. In the third V site, V(3) is bonded to two equivalent Se(4) and four equivalent Se(3) atoms to form a mixture of corner and edge-sharing VSe6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are four inequivalent Se sites. In the first Se site, Se(1) is bonded in a distorted T-shaped geometry to three equivalent V(2) atoms. In the second Se site, Se(2) is bonded in a 5-coordinate geometry to two equivalent V(2) and three equivalent V(1) atoms. In the third Se site, Se(3) is bonded in a distorted rectangular see-saw-like geometry to one V(1), one V(2), and two equivalent V(3) atoms. In the fourth Se site, Se(4) is bonded in a distorted T-shaped geometry to one V(3) and two equivalent V(1) atoms. is represented by the CIF card [CIF]
data_TlV5Se8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.319
_cell_length_b   9.319
_cell_length_c   9.240
_cell_angle_alpha   76.992
_cell_angle_beta   76.992
_cell_angle_gamma   21.551
_symmetry_Int_Tables_number   1
_cell_volume   286.896
_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
  Tl  Tl0  1  0.000  0.000  0.000  1.0
  V  V1  1  0.855  0.855  0.497  1.0
  V  V2  1  0.207  0.207  0.166  1.0
  V  V3  1  0.793  0.793  0.834  1.0
  V  V4  1  0.500  0.500  0.500  1.0
  V  V5  1  0.145  0.145  0.503  1.0
  Se  Se6  1  0.336  0.336  0.996  1.0
  Se  Se7  1  0.740  0.740  0.350  1.0
  Se  Se8  1  0.930  0.930  0.680  1.0
  Se  Se9  1  0.260  0.260  0.650  1.0
  Se  Se10  1  0.070  0.070  0.320  1.0
  Se  Se11  1  0.413  0.413  0.320  1.0
  Se  Se12  1  0.664  0.664  0.004  1.0
  Se  Se13  1  0.587  0.587  0.680  1.0
[/CIF]
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The structure described by TlV5Se8 crystallizes in the monoclinic C2/m space group. The structure consists of two 7440-28-0 atoms inside a V5Se8 framework. In the V5Se8 framework, there are three inequivalent V sites. In the first V site, V(1) is bonded to one Se(3), two equivalent Se(4), and three equivalent Se(2) atoms to form a mixture of distorted face, corner, and edge-sharing VSe6 octahedra. The corner-sharing octahedral tilt angles range from 50-55°. In the second V site, V(2) is bonded to one Se(3), two equivalent Se(2), and three equivalent Se(1) atoms to form a mixture of face, corner, and edge-sharing VSe6 octahedra. The corner-sharing octahedral tilt angles range from 50-55°. In the third V site, V(3) is bonded to two equivalent Se(4) and four equivalent Se(3) atoms to form a mixture of corner and edge-sharing VSe6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are four inequivalent Se sites. In the first Se site, Se(1) is bonded in a distorted T-shaped geometry to three equivalent V(2) atoms. In the second Se site, Se(2) is bonded in a 5-coordinate geometry to two equivalent V(2) and three equivalent V(1) atoms. In the third Se site, Se(3) is bonded in a distorted rectangular see-saw-like geometry to one V(1), one V(2), and two equivalent V(3) atoms. In the fourth Se site, Se(4) is bonded in a distorted T-shaped geometry to one V(3) and two equivalent V(1) atoms. is represented by the CIF card [CIF]
data_TlV5Se8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.319
_cell_length_b   9.319
_cell_length_c   9.240
_cell_angle_alpha   76.992
_cell_angle_beta   76.992
_cell_angle_gamma   21.551
_symmetry_Int_Tables_number   1
_cell_volume   286.896
_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
  Tl  Tl0  1  0.000  0.000  0.000  1.0
  V  V1  1  0.855  0.855  0.497  1.0
  V  V2  1  0.207  0.207  0.166  1.0
  V  V3  1  0.793  0.793  0.834  1.0
  V  V4  1  0.500  0.500  0.500  1.0
  V  V5  1  0.145  0.145  0.503  1.0
  Se  Se6  1  0.336  0.336  0.996  1.0
  Se  Se7  1  0.740  0.740  0.350  1.0
  Se  Se8  1  0.930  0.930  0.680  1.0
  Se  Se9  1  0.260  0.260  0.650  1.0
  Se  Se10  1  0.070  0.070  0.320  1.0
  Se  Se11  1  0.413  0.413  0.320  1.0
  Se  Se12  1  0.664  0.664  0.004  1.0
  Se  Se13  1  0.587  0.587  0.680  1.0
[/CIF]
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