The material described by Tl2VNb6Cl18 crystallizes in the trigonal R-3 space group. The structure consists of six 7440-28-0 atoms inside a Nb6VCl18 framework. In the Nb6VCl18 framework, Nb(1) is bonded to one Cl(3), two equivalent Cl(1), and two equivalent Cl(2) atoms to form distorted NbCl5 square pyramids that share  a cornercorner with one V(1)Cl6 octahedra and corners with four equivalent Nb(1)Cl5 square pyramids. The corner-sharing octahedral tilt angles are 44°. V(1) is bonded to six equivalent Cl(3) atoms to form VCl6 octahedra that share corners with six equivalent Nb(1)Cl5 square pyramids. There are three inequivalent Cl sites. In the first Cl site, Cl(1) is bonded in a 2-coordinate geometry to two equivalent Nb(1) atoms. In the second Cl site, Cl(2) is bonded in a 2-coordinate geometry to two equivalent Nb(1) atoms. In the third Cl site, Cl(3) is bonded in a distorted bent 150 degrees geometry to one Nb(1) and one V(1) atom. is represented by the CIF card [CIF]
data_Nb6Tl2VCl18
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.066
_cell_length_b   10.066
_cell_length_c   10.066
_cell_angle_alpha   54.984
_cell_angle_beta   54.984
_cell_angle_gamma   54.984
_symmetry_Int_Tables_number   1
_cell_volume   636.947
_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
  Nb  Nb0  1  0.704  0.346  0.592  1.0
  Nb  Nb1  1  0.654  0.408  0.296  1.0
  Nb  Nb2  1  0.408  0.296  0.654  1.0
  Nb  Nb3  1  0.296  0.654  0.408  1.0
  Nb  Nb4  1  0.592  0.704  0.346  1.0
  Nb  Nb5  1  0.346  0.592  0.704  1.0
  Tl  Tl6  1  0.722  0.722  0.722  1.0
  Tl  Tl7  1  0.278  0.278  0.278  1.0
  V  V8  1  0.000  0.000  0.000  1.0
  Cl  Cl9  1  0.365  0.922  0.216  1.0
  Cl  Cl10  1  0.441  0.573  0.154  1.0
  Cl  Cl11  1  0.216  0.365  0.922  1.0
  Cl  Cl12  1  0.154  0.441  0.573  1.0
  Cl  Cl13  1  0.153  0.706  0.969  1.0
  Cl  Cl14  1  0.078  0.784  0.635  1.0
  Cl  Cl15  1  0.635  0.078  0.784  1.0
  Cl  Cl16  1  0.706  0.969  0.153  1.0
  Cl  Cl17  1  0.846  0.559  0.427  1.0
  Cl  Cl18  1  0.294  0.031  0.847  1.0
  Cl  Cl19  1  0.573  0.154  0.441  1.0
  Cl  Cl20  1  0.922  0.216  0.365  1.0
  Cl  Cl21  1  0.427  0.846  0.559  1.0
  Cl  Cl22  1  0.847  0.294  0.031  1.0
  Cl  Cl23  1  0.559  0.427  0.846  1.0
  Cl  Cl24  1  0.784  0.635  0.078  1.0
  Cl  Cl25  1  0.031  0.847  0.294  1.0
  Cl  Cl26  1  0.969  0.153  0.706  1.0
[/CIF]
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The material described by Tl2VNb6Cl18 crystallizes in the trigonal R-3 space group. The structure consists of six 7440-28-0 atoms inside a Nb6VCl18 framework. In the Nb6VCl18 framework, Nb(1) is bonded to one Cl(3), two equivalent Cl(1), and two equivalent Cl(2) atoms to form distorted NbCl5 square pyramids that share  a cornercorner with one V(1)Cl6 octahedra and corners with four equivalent Nb(1)Cl5 square pyramids. The corner-sharing octahedral tilt angles are 44°. V(1) is bonded to six equivalent Cl(3) atoms to form VCl6 octahedra that share corners with six equivalent Nb(1)Cl5 square pyramids. There are three inequivalent Cl sites. In the first Cl site, Cl(1) is bonded in a 2-coordinate geometry to two equivalent Nb(1) atoms. In the second Cl site, Cl(2) is bonded in a 2-coordinate geometry to two equivalent Nb(1) atoms. In the third Cl site, Cl(3) is bonded in a distorted bent 150 degrees geometry to one Nb(1) and one V(1) atom. is represented by the CIF card [CIF]
data_Nb6Tl2VCl18
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.066
_cell_length_b   10.066
_cell_length_c   10.066
_cell_angle_alpha   54.984
_cell_angle_beta   54.984
_cell_angle_gamma   54.984
_symmetry_Int_Tables_number   1
_cell_volume   636.947
_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
  Nb  Nb0  1  0.704  0.346  0.592  1.0
  Nb  Nb1  1  0.654  0.408  0.296  1.0
  Nb  Nb2  1  0.408  0.296  0.654  1.0
  Nb  Nb3  1  0.296  0.654  0.408  1.0
  Nb  Nb4  1  0.592  0.704  0.346  1.0
  Nb  Nb5  1  0.346  0.592  0.704  1.0
  Tl  Tl6  1  0.722  0.722  0.722  1.0
  Tl  Tl7  1  0.278  0.278  0.278  1.0
  V  V8  1  0.000  0.000  0.000  1.0
  Cl  Cl9  1  0.365  0.922  0.216  1.0
  Cl  Cl10  1  0.441  0.573  0.154  1.0
  Cl  Cl11  1  0.216  0.365  0.922  1.0
  Cl  Cl12  1  0.154  0.441  0.573  1.0
  Cl  Cl13  1  0.153  0.706  0.969  1.0
  Cl  Cl14  1  0.078  0.784  0.635  1.0
  Cl  Cl15  1  0.635  0.078  0.784  1.0
  Cl  Cl16  1  0.706  0.969  0.153  1.0
  Cl  Cl17  1  0.846  0.559  0.427  1.0
  Cl  Cl18  1  0.294  0.031  0.847  1.0
  Cl  Cl19  1  0.573  0.154  0.441  1.0
  Cl  Cl20  1  0.922  0.216  0.365  1.0
  Cl  Cl21  1  0.427  0.846  0.559  1.0
  Cl  Cl22  1  0.847  0.294  0.031  1.0
  Cl  Cl23  1  0.559  0.427  0.846  1.0
  Cl  Cl24  1  0.784  0.635  0.078  1.0
  Cl  Cl25  1  0.031  0.847  0.294  1.0
  Cl  Cl26  1  0.969  0.153  0.706  1.0
[/CIF]
.