The compound described by ThNb4O12 crystallizes in the orthorhombic Pmm2 space group. Th(1) is bonded in a 5-coordinate geometry to one O(3) and four equivalent O(1) atoms. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded to one O(3), one O(5), two equivalent O(1), and two equivalent O(2) atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedral tilt angles range from 5-28°. In the second Nb site, Nb(2) is bonded to one O(4), one O(6), two equivalent O(1), and two equivalent O(2) atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedral tilt angles range from 5-28°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a distorted T-shaped geometry to one Th(1), one Nb(1), and one Nb(2) atom. In the second O site, O(2) is bonded in a distorted linear geometry to one Nb(1) and one Nb(2) atom. In the third O site, O(3) is bonded in a distorted T-shaped geometry to one Th(1) and two equivalent Nb(1) atoms. In the fourth O site, O(4) is bonded in a distorted linear geometry to two equivalent Nb(2) atoms. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to two equivalent Nb(1) atoms. In the sixth O site, O(6) is bonded in a bent 150 degrees geometry to two equivalent Nb(2) atoms. is represented by the CIF card [CIF]
data_ThNb4O12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.576
_cell_length_b   5.605
_cell_length_c   7.907
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   247.100
_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  0.757  0.500  0.000  1.0
  Nb  Nb1  1  0.255  0.500  0.259  1.0
  Nb  Nb2  1  0.755  0.000  0.259  1.0
  Nb  Nb3  1  0.755  0.000  0.741  1.0
  Nb  Nb4  1  0.255  0.500  0.741  1.0
  O  O5  1  0.513  0.267  0.198  1.0
  O  O6  1  0.513  0.733  0.198  1.0
  O  O7  1  0.513  0.267  0.802  1.0
  O  O8  1  0.513  0.733  0.802  1.0
  O  O9  1  0.992  0.257  0.264  1.0
  O  O10  1  0.992  0.743  0.264  1.0
  O  O11  1  0.992  0.257  0.736  1.0
  O  O12  1  0.992  0.743  0.736  1.0
  O  O13  1  0.168  0.500  0.000  1.0
  O  O14  1  0.803  0.000  0.000  1.0
  O  O15  1  0.310  0.500  0.500  1.0
  O  O16  1  0.680  0.000  0.500  1.0
[/CIF]
.
The compound described by ThNb4O12 crystallizes in the orthorhombic Pmm2 space group. Th(1) is bonded in a 5-coordinate geometry to one O(3) and four equivalent O(1) atoms. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded to one O(3), one O(5), two equivalent O(1), and two equivalent O(2) atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedral tilt angles range from 5-28°. In the second Nb site, Nb(2) is bonded to one O(4), one O(6), two equivalent O(1), and two equivalent O(2) atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedral tilt angles range from 5-28°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a distorted T-shaped geometry to one Th(1), one Nb(1), and one Nb(2) atom. In the second O site, O(2) is bonded in a distorted linear geometry to one Nb(1) and one Nb(2) atom. In the third O site, O(3) is bonded in a distorted T-shaped geometry to one Th(1) and two equivalent Nb(1) atoms. In the fourth O site, O(4) is bonded in a distorted linear geometry to two equivalent Nb(2) atoms. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to two equivalent Nb(1) atoms. In the sixth O site, O(6) is bonded in a bent 150 degrees geometry to two equivalent Nb(2) atoms. is represented by the CIF card [CIF]
data_ThNb4O12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.576
_cell_length_b   5.605
_cell_length_c   7.907
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   247.100
_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  0.757  0.500  0.000  1.0
  Nb  Nb1  1  0.255  0.500  0.259  1.0
  Nb  Nb2  1  0.755  0.000  0.259  1.0
  Nb  Nb3  1  0.755  0.000  0.741  1.0
  Nb  Nb4  1  0.255  0.500  0.741  1.0
  O  O5  1  0.513  0.267  0.198  1.0
  O  O6  1  0.513  0.733  0.198  1.0
  O  O7  1  0.513  0.267  0.802  1.0
  O  O8  1  0.513  0.733  0.802  1.0
  O  O9  1  0.992  0.257  0.264  1.0
  O  O10  1  0.992  0.743  0.264  1.0
  O  O11  1  0.992  0.257  0.736  1.0
  O  O12  1  0.992  0.743  0.736  1.0
  O  O13  1  0.168  0.500  0.000  1.0
  O  O14  1  0.803  0.000  0.000  1.0
  O  O15  1  0.310  0.500  0.500  1.0
  O  O16  1  0.680  0.000  0.500  1.0
[/CIF]
.