The compound described by (NbO3)4Tl4O crystallizes in the cubic F-43m space group. The structure consists of four Tl4O clusters inside a NbO3 framework. In each Tl4O cluster, Tl(1) is bonded in a distorted single-bond geometry to one O(3) atom. O(3) is bonded in a tetrahedral geometry to four equivalent Tl(1) atoms. In the NbO3 framework, Nb(1) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedral tilt angles are 38°. There are two inequivalent O sites. In the first O site, O(2) is bonded in a distorted bent 150 degrees geometry to two equivalent Nb(1) atoms. In the second O site, O(1) is bonded in a distorted bent 150 degrees geometry to two equivalent Nb(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Nb4Tl4O13
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.633
_cell_length_b   7.633
_cell_length_c   7.633
_cell_angle_alpha   60.000
_cell_angle_beta   60.000
_cell_angle_gamma   60.000
_symmetry_Int_Tables_number   1
_cell_volume   314.427
_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  0.125  0.125  0.626  1.0
  Nb  Nb1  1  0.125  0.626  0.125  1.0
  Nb  Nb2  1  0.626  0.125  0.125  1.0
  Nb  Nb3  1  0.125  0.125  0.125  1.0
  Tl  Tl4  1  0.627  0.627  0.119  1.0
  Tl  Tl5  1  0.627  0.119  0.627  1.0
  Tl  Tl6  1  0.627  0.627  0.627  1.0
  Tl  Tl7  1  0.119  0.627  0.627  1.0
  O  O8  1  0.064  0.436  0.436  1.0
  O  O9  1  0.814  0.186  0.186  1.0
  O  O10  1  0.436  0.436  0.064  1.0
  O  O11  1  0.436  0.064  0.436  1.0
  O  O12  1  0.064  0.436  0.064  1.0
  O  O13  1  0.064  0.064  0.436  1.0
  O  O14  1  0.814  0.814  0.186  1.0
  O  O15  1  0.814  0.186  0.814  1.0
  O  O16  1  0.186  0.186  0.814  1.0
  O  O17  1  0.500  0.500  0.500  1.0
  O  O18  1  0.186  0.814  0.186  1.0
  O  O19  1  0.436  0.064  0.064  1.0
  O  O20  1  0.186  0.814  0.814  1.0
[/CIF]
.
The compound described by (NbO3)4Tl4O crystallizes in the cubic F-43m space group. The structure consists of four Tl4O clusters inside a NbO3 framework. In each Tl4O cluster, Tl(1) is bonded in a distorted single-bond geometry to one O(3) atom. O(3) is bonded in a tetrahedral geometry to four equivalent Tl(1) atoms. In the NbO3 framework, Nb(1) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedral tilt angles are 38°. There are two inequivalent O sites. In the first O site, O(2) is bonded in a distorted bent 150 degrees geometry to two equivalent Nb(1) atoms. In the second O site, O(1) is bonded in a distorted bent 150 degrees geometry to two equivalent Nb(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Nb4Tl4O13
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.633
_cell_length_b   7.633
_cell_length_c   7.633
_cell_angle_alpha   60.000
_cell_angle_beta   60.000
_cell_angle_gamma   60.000
_symmetry_Int_Tables_number   1
_cell_volume   314.427
_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  0.125  0.125  0.626  1.0
  Nb  Nb1  1  0.125  0.626  0.125  1.0
  Nb  Nb2  1  0.626  0.125  0.125  1.0
  Nb  Nb3  1  0.125  0.125  0.125  1.0
  Tl  Tl4  1  0.627  0.627  0.119  1.0
  Tl  Tl5  1  0.627  0.119  0.627  1.0
  Tl  Tl6  1  0.627  0.627  0.627  1.0
  Tl  Tl7  1  0.119  0.627  0.627  1.0
  O  O8  1  0.064  0.436  0.436  1.0
  O  O9  1  0.814  0.186  0.186  1.0
  O  O10  1  0.436  0.436  0.064  1.0
  O  O11  1  0.436  0.064  0.436  1.0
  O  O12  1  0.064  0.436  0.064  1.0
  O  O13  1  0.064  0.064  0.436  1.0
  O  O14  1  0.814  0.814  0.186  1.0
  O  O15  1  0.814  0.186  0.814  1.0
  O  O16  1  0.186  0.186  0.814  1.0
  O  O17  1  0.500  0.500  0.500  1.0
  O  O18  1  0.186  0.814  0.186  1.0
  O  O19  1  0.436  0.064  0.064  1.0
  O  O20  1  0.186  0.814  0.814  1.0
[/CIF]
.