The material structure described by Nb2Tl2O7 crystallizes in the cubic Fd-3m space group. Nb(1) is bonded to six equivalent O(1) atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedral tilt angles are 39°. Tl(1) is bonded in a distorted linear geometry to two equivalent O(2) and six equivalent O(1) atoms. There are two inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 150 degrees geometry to two equivalent Nb(1) and two equivalent Tl(1) atoms. In the second O site, O(2) is bonded to four equivalent Tl(1) atoms to form corner-sharing OTl4 tetrahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_Nb2Tl2O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.618
_cell_length_b   7.618
_cell_length_c   7.618
_cell_angle_alpha   60.000
_cell_angle_beta   60.000
_cell_angle_gamma   60.000
_symmetry_Int_Tables_number   1
_cell_volume   312.657
_cell_formula_units_Z   2
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  0.625  0.125  0.625  1.0
  Nb  Nb1  1  0.625  0.625  0.625  1.0
  Nb  Nb2  1  0.625  0.625  0.125  1.0
  Nb  Nb3  1  0.125  0.625  0.625  1.0
  Tl  Tl4  1  0.625  0.125  0.125  1.0
  Tl  Tl5  1  0.125  0.125  0.125  1.0
  Tl  Tl6  1  0.125  0.125  0.625  1.0
  Tl  Tl7  1  0.125  0.625  0.125  1.0
  O  O8  1  0.937  0.563  0.937  1.0
  O  O9  1  0.687  0.313  0.687  1.0
  O  O10  1  0.687  0.313  0.313  1.0
  O  O11  1  0.937  0.563  0.563  1.0
  O  O12  1  0.313  0.313  0.687  1.0
  O  O13  1  0.687  0.687  0.313  1.0
  O  O14  1  0.937  0.937  0.563  1.0
  O  O15  1  0.000  0.000  0.000  1.0
  O  O16  1  0.313  0.687  0.313  1.0
  O  O17  1  0.313  0.687  0.687  1.0
  O  O18  1  0.563  0.563  0.937  1.0
  O  O19  1  0.250  0.250  0.250  1.0
  O  O20  1  0.563  0.937  0.937  1.0
  O  O21  1  0.563  0.937  0.563  1.0
[/CIF]
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The material structure described by Nb2Tl2O7 crystallizes in the cubic Fd-3m space group. Nb(1) is bonded to six equivalent O(1) atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedral tilt angles are 39°. Tl(1) is bonded in a distorted linear geometry to two equivalent O(2) and six equivalent O(1) atoms. There are two inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 150 degrees geometry to two equivalent Nb(1) and two equivalent Tl(1) atoms. In the second O site, O(2) is bonded to four equivalent Tl(1) atoms to form corner-sharing OTl4 tetrahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_Nb2Tl2O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.618
_cell_length_b   7.618
_cell_length_c   7.618
_cell_angle_alpha   60.000
_cell_angle_beta   60.000
_cell_angle_gamma   60.000
_symmetry_Int_Tables_number   1
_cell_volume   312.657
_cell_formula_units_Z   2
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  0.625  0.125  0.625  1.0
  Nb  Nb1  1  0.625  0.625  0.625  1.0
  Nb  Nb2  1  0.625  0.625  0.125  1.0
  Nb  Nb3  1  0.125  0.625  0.625  1.0
  Tl  Tl4  1  0.625  0.125  0.125  1.0
  Tl  Tl5  1  0.125  0.125  0.125  1.0
  Tl  Tl6  1  0.125  0.125  0.625  1.0
  Tl  Tl7  1  0.125  0.625  0.125  1.0
  O  O8  1  0.937  0.563  0.937  1.0
  O  O9  1  0.687  0.313  0.687  1.0
  O  O10  1  0.687  0.313  0.313  1.0
  O  O11  1  0.937  0.563  0.563  1.0
  O  O12  1  0.313  0.313  0.687  1.0
  O  O13  1  0.687  0.687  0.313  1.0
  O  O14  1  0.937  0.937  0.563  1.0
  O  O15  1  0.000  0.000  0.000  1.0
  O  O16  1  0.313  0.687  0.313  1.0
  O  O17  1  0.313  0.687  0.687  1.0
  O  O18  1  0.563  0.563  0.937  1.0
  O  O19  1  0.250  0.250  0.250  1.0
  O  O20  1  0.563  0.937  0.937  1.0
  O  O21  1  0.563  0.937  0.563  1.0
[/CIF]
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