The crystal structure described by ThTaN3 is Orthorhombic Perovskite-like structured and crystallizes in the orthorhombic Imma space group. Th(1) is bonded in a 5-coordinate geometry to one N(1) and four 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 26-34°. There are two inequivalent N sites. In the first N site, N(1) is bonded in a 3-coordinate geometry to one Th(1) and two equivalent Ta(1) atoms. In the second N site, N(2) is bonded in a 4-coordinate geometry to two equivalent Th(1) and two equivalent Ta(1) atoms. is represented by the CIF card [CIF]
data_ThTaN3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.709
_cell_length_b   5.709
_cell_length_c   5.709
_cell_angle_alpha   119.943
_cell_angle_beta   119.212
_cell_angle_gamma   90.734
_symmetry_Int_Tables_number   1
_cell_volume   132.374
_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  0.235  0.250  0.985  1.0
  Th  Th1  1  0.765  0.750  0.015  1.0
  Ta  Ta2  1  0.500  0.000  0.500  1.0
  Ta  Ta3  1  0.000  0.500  0.500  1.0
  N  N4  1  0.355  0.750  0.605  1.0
  N  N5  1  0.645  0.250  0.395  1.0
  N  N6  1  0.809  0.309  0.000  1.0
  N  N7  1  0.191  0.191  0.500  1.0
  N  N8  1  0.191  0.691  0.000  1.0
  N  N9  1  0.809  0.809  0.500  1.0
[/CIF]
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The crystal structure described by ThTaN3 is Orthorhombic Perovskite-like structured and crystallizes in the orthorhombic Imma space group. Th(1) is bonded in a 5-coordinate geometry to one N(1) and four 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 26-34°. There are two inequivalent N sites. In the first N site, N(1) is bonded in a 3-coordinate geometry to one Th(1) and two equivalent Ta(1) atoms. In the second N site, N(2) is bonded in a 4-coordinate geometry to two equivalent Th(1) and two equivalent Ta(1) atoms. is represented by the CIF card [CIF]
data_ThTaN3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.709
_cell_length_b   5.709
_cell_length_c   5.709
_cell_angle_alpha   119.943
_cell_angle_beta   119.212
_cell_angle_gamma   90.734
_symmetry_Int_Tables_number   1
_cell_volume   132.374
_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  0.235  0.250  0.985  1.0
  Th  Th1  1  0.765  0.750  0.015  1.0
  Ta  Ta2  1  0.500  0.000  0.500  1.0
  Ta  Ta3  1  0.000  0.500  0.500  1.0
  N  N4  1  0.355  0.750  0.605  1.0
  N  N5  1  0.645  0.250  0.395  1.0
  N  N6  1  0.809  0.309  0.000  1.0
  N  N7  1  0.191  0.191  0.500  1.0
  N  N8  1  0.191  0.691  0.000  1.0
  N  N9  1  0.809  0.809  0.500  1.0
[/CIF]
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