The material described by Th2PNO crystallizes in the trigonal P3m1 space group. There are two inequivalent Th sites. In the first Th site, Th(1) is bonded in a 7-coordinate geometry to three equivalent P(1), one N(1), and three equivalent O(1) atoms. In the second Th site, Th(2) is bonded in a 7-coordinate geometry to three equivalent P(1), three equivalent N(1), and one O(1) atom. P(1) is bonded to three equivalent Th(1) and three equivalent Th(2) atoms to form PTh6 octahedra that share corners with six equivalent N(1)Th4 tetrahedra, corners with six equivalent O(1)Th4 tetrahedra, edges with six equivalent P(1)Th6 octahedra, edges with three equivalent N(1)Th4 tetrahedra, and edges with three equivalent O(1)Th4 tetrahedra. N(1) is bonded to one Th(1) and three equivalent Th(2) atoms to form NTh4 tetrahedra that share corners with six equivalent P(1)Th6 octahedra, corners with six equivalent N(1)Th4 tetrahedra, edges with three equivalent P(1)Th6 octahedra, and edges with three equivalent O(1)Th4 tetrahedra. The corner-sharing octahedral tilt angles range from 23-52°. O(1) is bonded to one Th(2) and three equivalent Th(1) atoms to form OTh4 tetrahedra that share corners with six equivalent P(1)Th6 octahedra, corners with six equivalent O(1)Th4 tetrahedra, edges with three equivalent P(1)Th6 octahedra, and edges with three equivalent N(1)Th4 tetrahedra. The corner-sharing octahedral tilt angles range from 23-50°. is represented by the CIF card [CIF]
data_Th2PNO
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.037
_cell_length_b   4.037
_cell_length_c   6.864
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   96.889
_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  0.333  0.667  0.277  1.0
  Th  Th1  1  0.667  0.333  0.724  1.0
  P  P2  1  0.000  0.000  0.009  1.0
  N  N3  1  0.333  0.667  0.622  1.0
  O  O4  1  0.667  0.333  0.368  1.0
[/CIF]
.
The material described by Th2PNO crystallizes in the trigonal P3m1 space group. There are two inequivalent Th sites. In the first Th site, Th(1) is bonded in a 7-coordinate geometry to three equivalent P(1), one N(1), and three equivalent O(1) atoms. In the second Th site, Th(2) is bonded in a 7-coordinate geometry to three equivalent P(1), three equivalent N(1), and one O(1) atom. P(1) is bonded to three equivalent Th(1) and three equivalent Th(2) atoms to form PTh6 octahedra that share corners with six equivalent N(1)Th4 tetrahedra, corners with six equivalent O(1)Th4 tetrahedra, edges with six equivalent P(1)Th6 octahedra, edges with three equivalent N(1)Th4 tetrahedra, and edges with three equivalent O(1)Th4 tetrahedra. N(1) is bonded to one Th(1) and three equivalent Th(2) atoms to form NTh4 tetrahedra that share corners with six equivalent P(1)Th6 octahedra, corners with six equivalent N(1)Th4 tetrahedra, edges with three equivalent P(1)Th6 octahedra, and edges with three equivalent O(1)Th4 tetrahedra. The corner-sharing octahedral tilt angles range from 23-52°. O(1) is bonded to one Th(2) and three equivalent Th(1) atoms to form OTh4 tetrahedra that share corners with six equivalent P(1)Th6 octahedra, corners with six equivalent O(1)Th4 tetrahedra, edges with three equivalent P(1)Th6 octahedra, and edges with three equivalent N(1)Th4 tetrahedra. The corner-sharing octahedral tilt angles range from 23-50°. is represented by the CIF card [CIF]
data_Th2PNO
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.037
_cell_length_b   4.037
_cell_length_c   6.864
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   96.889
_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  0.333  0.667  0.277  1.0
  Th  Th1  1  0.667  0.333  0.724  1.0
  P  P2  1  0.000  0.000  0.009  1.0
  N  N3  1  0.333  0.667  0.622  1.0
  O  O4  1  0.667  0.333  0.368  1.0
[/CIF]
.