The compound described by V6TlPSe7 crystallizes in the trigonal P3 space group. There are two inequivalent V sites. In the first V site, V(1) is bonded to two equivalent P(1), two equivalent Se(1), and two equivalent Se(2) atoms to form VP2Se4 octahedra that share corners with four equivalent V(1)P2Se4 octahedra, corners with four equivalent V(2)Se6 octahedra, edges with two equivalent V(1)P2Se4 octahedra, edges with two equivalent V(2)Se6 octahedra, and faces with two equivalent V(1)P2Se4 octahedra. The corner-sharing octahedral tilt angles range from 42-55°. In the second V site, V(2) is bonded to two equivalent Se(1), two equivalent Se(2), and two equivalent Se(3) atoms to form distorted VSe6 octahedra that share corners with four equivalent V(1)P2Se4 octahedra, corners with four equivalent V(2)Se6 octahedra, edges with two equivalent V(1)P2Se4 octahedra, edges with two equivalent V(2)Se6 octahedra, and faces with two equivalent V(2)Se6 octahedra. The corner-sharing octahedral tilt angles range from 44-55°. Tl(1) is bonded in a 6-coordinate geometry to three equivalent Se(1) and three equivalent Se(2) atoms. P(1) is bonded to six equivalent V(1) atoms to form distorted face-sharing PV6 pentagonal pyramids. There are three inequivalent Se sites. In the first Se site, Se(1) is bonded in a 5-coordinate geometry to two equivalent V(1), two equivalent V(2), and one Tl(1) atom. In the second Se site, Se(2) is bonded in a 5-coordinate geometry to two equivalent V(1), two equivalent V(2), and one Tl(1) atom. In the third Se site, Se(3) is bonded to six equivalent V(2) atoms to form distorted face-sharing SeV6 pentagonal pyramids. is represented by the CIF card [CIF]
data_TlV6PSe7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.598
_cell_length_b   9.598
_cell_length_c   3.381
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   269.684
_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  0.500  1.0
  V  V1  1  0.133  0.503  0.749  1.0
  V  V2  1  0.497  0.630  0.749  1.0
  V  V3  1  0.370  0.867  0.749  1.0
  V  V4  1  0.880  0.507  0.251  1.0
  V  V5  1  0.493  0.373  0.251  1.0
  V  V6  1  0.627  0.120  0.251  1.0
  P  P7  1  0.333  0.667  0.249  1.0
  Se  Se8  1  0.293  0.345  0.755  1.0
  Se  Se9  1  0.655  0.948  0.755  1.0
  Se  Se10  1  0.052  0.707  0.755  1.0
  Se  Se11  1  0.702  0.656  0.245  1.0
  Se  Se12  1  0.344  0.046  0.245  1.0
  Se  Se13  1  0.954  0.298  0.245  1.0
  Se  Se14  1  0.667  0.333  0.751  1.0
[/CIF]
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The compound described by V6TlPSe7 crystallizes in the trigonal P3 space group. There are two inequivalent V sites. In the first V site, V(1) is bonded to two equivalent P(1), two equivalent Se(1), and two equivalent Se(2) atoms to form VP2Se4 octahedra that share corners with four equivalent V(1)P2Se4 octahedra, corners with four equivalent V(2)Se6 octahedra, edges with two equivalent V(1)P2Se4 octahedra, edges with two equivalent V(2)Se6 octahedra, and faces with two equivalent V(1)P2Se4 octahedra. The corner-sharing octahedral tilt angles range from 42-55°. In the second V site, V(2) is bonded to two equivalent Se(1), two equivalent Se(2), and two equivalent Se(3) atoms to form distorted VSe6 octahedra that share corners with four equivalent V(1)P2Se4 octahedra, corners with four equivalent V(2)Se6 octahedra, edges with two equivalent V(1)P2Se4 octahedra, edges with two equivalent V(2)Se6 octahedra, and faces with two equivalent V(2)Se6 octahedra. The corner-sharing octahedral tilt angles range from 44-55°. Tl(1) is bonded in a 6-coordinate geometry to three equivalent Se(1) and three equivalent Se(2) atoms. P(1) is bonded to six equivalent V(1) atoms to form distorted face-sharing PV6 pentagonal pyramids. There are three inequivalent Se sites. In the first Se site, Se(1) is bonded in a 5-coordinate geometry to two equivalent V(1), two equivalent V(2), and one Tl(1) atom. In the second Se site, Se(2) is bonded in a 5-coordinate geometry to two equivalent V(1), two equivalent V(2), and one Tl(1) atom. In the third Se site, Se(3) is bonded to six equivalent V(2) atoms to form distorted face-sharing SeV6 pentagonal pyramids. is represented by the CIF card [CIF]
data_TlV6PSe7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.598
_cell_length_b   9.598
_cell_length_c   3.381
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   269.684
_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  0.500  1.0
  V  V1  1  0.133  0.503  0.749  1.0
  V  V2  1  0.497  0.630  0.749  1.0
  V  V3  1  0.370  0.867  0.749  1.0
  V  V4  1  0.880  0.507  0.251  1.0
  V  V5  1  0.493  0.373  0.251  1.0
  V  V6  1  0.627  0.120  0.251  1.0
  P  P7  1  0.333  0.667  0.249  1.0
  Se  Se8  1  0.293  0.345  0.755  1.0
  Se  Se9  1  0.655  0.948  0.755  1.0
  Se  Se10  1  0.052  0.707  0.755  1.0
  Se  Se11  1  0.702  0.656  0.245  1.0
  Se  Se12  1  0.344  0.046  0.245  1.0
  Se  Se13  1  0.954  0.298  0.245  1.0
  Se  Se14  1  0.667  0.333  0.751  1.0
[/CIF]
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