The compound described by ThTaN3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma 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 corner-sharing TaN6 octahedra. The corner-sharing octahedral tilt angles range from 29-30°. There are two inequivalent N sites. In the first N site, N(1) is bonded in a 4-coordinate geometry to two equivalent Th(1) and two equivalent Ta(1) atoms. In the second N site, N(2) is bonded in a 5-coordinate geometry to three equivalent Th(1) and two equivalent Ta(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_ThTaN3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.677
_cell_length_b   5.749
_cell_length_c   8.054
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   262.859
_cell_formula_units_Z   4
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  0.505  0.541  0.250  1.0
  Th  Th1  1  0.995  0.041  0.250  1.0
  Th  Th2  1  0.495  0.459  0.750  1.0
  Th  Th3  1  0.005  0.959  0.750  1.0
  Ta  Ta4  1  0.000  0.500  0.000  1.0
  Ta  Ta5  1  0.500  0.000  0.500  1.0
  Ta  Ta6  1  0.000  0.500  0.500  1.0
  Ta  Ta7  1  0.500  0.000  0.000  1.0
  N  N8  1  0.410  0.975  0.250  1.0
  N  N9  1  0.090  0.475  0.250  1.0
  N  N10  1  0.590  0.025  0.750  1.0
  N  N11  1  0.910  0.525  0.750  1.0
  N  N12  1  0.797  0.799  0.047  1.0
  N  N13  1  0.703  0.299  0.453  1.0
  N  N14  1  0.203  0.201  0.547  1.0
  N  N15  1  0.297  0.701  0.953  1.0
  N  N16  1  0.203  0.201  0.953  1.0
  N  N17  1  0.297  0.701  0.547  1.0
  N  N18  1  0.797  0.799  0.453  1.0
  N  N19  1  0.703  0.299  0.047  1.0
[/CIF]
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The compound described by ThTaN3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma 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 corner-sharing TaN6 octahedra. The corner-sharing octahedral tilt angles range from 29-30°. There are two inequivalent N sites. In the first N site, N(1) is bonded in a 4-coordinate geometry to two equivalent Th(1) and two equivalent Ta(1) atoms. In the second N site, N(2) is bonded in a 5-coordinate geometry to three equivalent Th(1) and two equivalent Ta(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_ThTaN3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.677
_cell_length_b   5.749
_cell_length_c   8.054
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   262.859
_cell_formula_units_Z   4
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  0.505  0.541  0.250  1.0
  Th  Th1  1  0.995  0.041  0.250  1.0
  Th  Th2  1  0.495  0.459  0.750  1.0
  Th  Th3  1  0.005  0.959  0.750  1.0
  Ta  Ta4  1  0.000  0.500  0.000  1.0
  Ta  Ta5  1  0.500  0.000  0.500  1.0
  Ta  Ta6  1  0.000  0.500  0.500  1.0
  Ta  Ta7  1  0.500  0.000  0.000  1.0
  N  N8  1  0.410  0.975  0.250  1.0
  N  N9  1  0.090  0.475  0.250  1.0
  N  N10  1  0.590  0.025  0.750  1.0
  N  N11  1  0.910  0.525  0.750  1.0
  N  N12  1  0.797  0.799  0.047  1.0
  N  N13  1  0.703  0.299  0.453  1.0
  N  N14  1  0.203  0.201  0.547  1.0
  N  N15  1  0.297  0.701  0.953  1.0
  N  N16  1  0.203  0.201  0.953  1.0
  N  N17  1  0.297  0.701  0.547  1.0
  N  N18  1  0.797  0.799  0.453  1.0
  N  N19  1  0.703  0.299  0.047  1.0
[/CIF]
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