The material structure described by ThNb4O12 crystallizes in the tetragonal I4/mmm space group. Th(1) is bonded to four equivalent O(3) and eight equivalent O(2) atoms to form ThO12 cuboctahedra that share corners with four equivalent Th(1)O12 cuboctahedra and faces with eight equivalent Nb(1)O6 octahedra. Nb(1) is bonded to one O(1), one O(3), and four equivalent O(2) atoms to form NbO6 octahedra that share corners with six equivalent Nb(1)O6 octahedra and faces with two equivalent Th(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-16°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a linear geometry to two equivalent Nb(1) atoms. In the second O site, O(2) is bonded in a distorted T-shaped geometry to one Th(1) and two equivalent Nb(1) atoms. In the third O site, O(3) is bonded in a distorted linear geometry to two equivalent Th(1) and two equivalent Nb(1) atoms. is represented by the CIF file [CIF]
data_ThNb4O12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.903
_cell_length_b   8.903
_cell_length_c   8.903
_cell_angle_alpha   143.255
_cell_angle_beta   143.255
_cell_angle_gamma   52.943
_symmetry_Int_Tables_number   1
_cell_volume   250.998
_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
  Th  Th0  1  0.500  0.500  0.000  1.0
  Nb  Nb1  1  0.628  0.128  0.500  1.0
  Nb  Nb2  1  0.372  0.872  0.500  1.0
  Nb  Nb3  1  0.128  0.628  0.500  1.0
  Nb  Nb4  1  0.872  0.372  0.500  1.0
  O  O5  1  0.250  0.750  0.500  1.0
  O  O6  1  0.153  0.153  0.530  1.0
  O  O7  1  0.750  0.250  0.500  1.0
  O  O8  1  0.623  0.153  0.000  1.0
  O  O9  1  0.153  0.623  0.000  1.0
  O  O10  1  0.623  0.623  0.470  1.0
  O  O11  1  0.500  0.000  0.500  1.0
  O  O12  1  0.847  0.847  0.470  1.0
  O  O13  1  0.000  0.500  0.500  1.0
  O  O14  1  0.847  0.377  0.000  1.0
  O  O15  1  0.377  0.847  0.000  1.0
  O  O16  1  0.377  0.377  0.530  1.0
[/CIF]
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The material structure described by ThNb4O12 crystallizes in the tetragonal I4/mmm space group. Th(1) is bonded to four equivalent O(3) and eight equivalent O(2) atoms to form ThO12 cuboctahedra that share corners with four equivalent Th(1)O12 cuboctahedra and faces with eight equivalent Nb(1)O6 octahedra. Nb(1) is bonded to one O(1), one O(3), and four equivalent O(2) atoms to form NbO6 octahedra that share corners with six equivalent Nb(1)O6 octahedra and faces with two equivalent Th(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-16°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a linear geometry to two equivalent Nb(1) atoms. In the second O site, O(2) is bonded in a distorted T-shaped geometry to one Th(1) and two equivalent Nb(1) atoms. In the third O site, O(3) is bonded in a distorted linear geometry to two equivalent Th(1) and two equivalent Nb(1) atoms. is represented by the CIF file [CIF]
data_ThNb4O12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.903
_cell_length_b   8.903
_cell_length_c   8.903
_cell_angle_alpha   143.255
_cell_angle_beta   143.255
_cell_angle_gamma   52.943
_symmetry_Int_Tables_number   1
_cell_volume   250.998
_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
  Th  Th0  1  0.500  0.500  0.000  1.0
  Nb  Nb1  1  0.628  0.128  0.500  1.0
  Nb  Nb2  1  0.372  0.872  0.500  1.0
  Nb  Nb3  1  0.128  0.628  0.500  1.0
  Nb  Nb4  1  0.872  0.372  0.500  1.0
  O  O5  1  0.250  0.750  0.500  1.0
  O  O6  1  0.153  0.153  0.530  1.0
  O  O7  1  0.750  0.250  0.500  1.0
  O  O8  1  0.623  0.153  0.000  1.0
  O  O9  1  0.153  0.623  0.000  1.0
  O  O10  1  0.623  0.623  0.470  1.0
  O  O11  1  0.500  0.000  0.500  1.0
  O  O12  1  0.847  0.847  0.470  1.0
  O  O13  1  0.000  0.500  0.500  1.0
  O  O14  1  0.847  0.377  0.000  1.0
  O  O15  1  0.377  0.847  0.000  1.0
  O  O16  1  0.377  0.377  0.530  1.0
[/CIF]
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