The structure described by ThTaN3 crystallizes in the orthorhombic Cmcm space group. Th(1) is bonded in a 8-coordinate geometry to two equivalent N(1) and six equivalent N(2) atoms. Ta(1) is bonded to two equivalent N(1) and four equivalent N(2) atoms to form a mixture of corner and edge-sharing TaN6 octahedra. The corner-sharing octahedral tilt angles are 43°. There are two inequivalent N sites. In the first N site, N(1) is bonded to two equivalent Th(1) and two equivalent Ta(1) atoms to form distorted NTh2Ta2 tetrahedra that share corners with four equivalent N(1)Th2Ta2 tetrahedra, corners with eight equivalent N(2)Th3Ta2 trigonal bipyramids, and edges with six equivalent N(2)Th3Ta2 trigonal bipyramids. In the second N site, N(2) is bonded to three equivalent Th(1) and two equivalent Ta(1) atoms to form distorted NTh3Ta2 trigonal bipyramids that share corners with four equivalent N(1)Th2Ta2 tetrahedra, corners with nine equivalent N(2)Th3Ta2 trigonal bipyramids, edges with three equivalent N(1)Th2Ta2 tetrahedra, and edges with six equivalent N(2)Th3Ta2 trigonal bipyramids. is represented by the CIF file [CIF]
data_ThTaN3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.523
_cell_length_b   5.523
_cell_length_c   7.685
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   145.941
_symmetry_Int_Tables_number   1
_cell_volume   131.287
_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
  Th  Th0  1  0.738  0.262  0.250  1.0
  Th  Th1  1  0.262  0.738  0.750  1.0
  Ta  Ta2  1  0.000  0.000  0.500  1.0
  Ta  Ta3  1  0.000  0.000  0.000  1.0
  N  N4  1  0.072  0.928  0.250  1.0
  N  N5  1  0.928  0.072  0.750  1.0
  N  N6  1  0.371  0.629  0.444  1.0
  N  N7  1  0.629  0.371  0.556  1.0
  N  N8  1  0.371  0.629  0.056  1.0
  N  N9  1  0.629  0.371  0.944  1.0
[/CIF]
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The structure described by ThTaN3 crystallizes in the orthorhombic Cmcm space group. Th(1) is bonded in a 8-coordinate geometry to two equivalent N(1) and six equivalent N(2) atoms. Ta(1) is bonded to two equivalent N(1) and four equivalent N(2) atoms to form a mixture of corner and edge-sharing TaN6 octahedra. The corner-sharing octahedral tilt angles are 43°. There are two inequivalent N sites. In the first N site, N(1) is bonded to two equivalent Th(1) and two equivalent Ta(1) atoms to form distorted NTh2Ta2 tetrahedra that share corners with four equivalent N(1)Th2Ta2 tetrahedra, corners with eight equivalent N(2)Th3Ta2 trigonal bipyramids, and edges with six equivalent N(2)Th3Ta2 trigonal bipyramids. In the second N site, N(2) is bonded to three equivalent Th(1) and two equivalent Ta(1) atoms to form distorted NTh3Ta2 trigonal bipyramids that share corners with four equivalent N(1)Th2Ta2 tetrahedra, corners with nine equivalent N(2)Th3Ta2 trigonal bipyramids, edges with three equivalent N(1)Th2Ta2 tetrahedra, and edges with six equivalent N(2)Th3Ta2 trigonal bipyramids. is represented by the CIF file [CIF]
data_ThTaN3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.523
_cell_length_b   5.523
_cell_length_c   7.685
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   145.941
_symmetry_Int_Tables_number   1
_cell_volume   131.287
_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
  Th  Th0  1  0.738  0.262  0.250  1.0
  Th  Th1  1  0.262  0.738  0.750  1.0
  Ta  Ta2  1  0.000  0.000  0.500  1.0
  Ta  Ta3  1  0.000  0.000  0.000  1.0
  N  N4  1  0.072  0.928  0.250  1.0
  N  N5  1  0.928  0.072  0.750  1.0
  N  N6  1  0.371  0.629  0.444  1.0
  N  N7  1  0.629  0.371  0.556  1.0
  N  N8  1  0.371  0.629  0.056  1.0
  N  N9  1  0.629  0.371  0.944  1.0
[/CIF]
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