The material structure described by Pr3(TaN3)2 crystallizes in the tetragonal I4/mmm space group. There are two inequivalent Pr sites. In the first Pr site, Pr(1) is bonded in a 9-coordinate geometry to four equivalent N(1) and five equivalent N(2) atoms. In the second Pr site, Pr(2) is bonded in a body-centered cubic geometry to eight equivalent N(1) atoms. Ta(1) is bonded to one N(2) and four equivalent N(1) atoms to form corner-sharing TaN5 square pyramids. There are two inequivalent N sites. In the first N site, N(1) is bonded to two equivalent Pr(1), two equivalent Pr(2), and two equivalent Ta(1) atoms to form a mixture of distorted edge, face, and corner-sharing NPr4Ta2 octahedra. The corner-sharing octahedral tilt angles range from 0-65°. In the second N site, N(2) is bonded in a 6-coordinate geometry to five equivalent Pr(1) and one Ta(1) atom. is represented by the CIF card [CIF]
data_Pr3(TaN3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.376
_cell_length_b   10.376
_cell_length_c   10.376
_cell_angle_alpha   157.458
_cell_angle_beta   157.458
_cell_angle_gamma   32.092
_symmetry_Int_Tables_number   1
_cell_volume   164.045
_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
  Pr  Pr0  1  0.180  0.180  0.000  1.0
  Pr  Pr1  1  0.820  0.820  0.000  1.0
  Pr  Pr2  1  0.000  0.000  0.000  1.0
  Ta  Ta3  1  0.399  0.399  0.000  1.0
  Ta  Ta4  1  0.601  0.601  0.000  1.0
  N  N5  1  0.586  0.086  0.500  1.0
  N  N6  1  0.414  0.914  0.500  1.0
  N  N7  1  0.086  0.586  0.500  1.0
  N  N8  1  0.914  0.414  0.500  1.0
  N  N9  1  0.301  0.301  0.000  1.0
  N  N10  1  0.699  0.699  0.000  1.0
[/CIF]
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The material structure described by Pr3(TaN3)2 crystallizes in the tetragonal I4/mmm space group. There are two inequivalent Pr sites. In the first Pr site, Pr(1) is bonded in a 9-coordinate geometry to four equivalent N(1) and five equivalent N(2) atoms. In the second Pr site, Pr(2) is bonded in a body-centered cubic geometry to eight equivalent N(1) atoms. Ta(1) is bonded to one N(2) and four equivalent N(1) atoms to form corner-sharing TaN5 square pyramids. There are two inequivalent N sites. In the first N site, N(1) is bonded to two equivalent Pr(1), two equivalent Pr(2), and two equivalent Ta(1) atoms to form a mixture of distorted edge, face, and corner-sharing NPr4Ta2 octahedra. The corner-sharing octahedral tilt angles range from 0-65°. In the second N site, N(2) is bonded in a 6-coordinate geometry to five equivalent Pr(1) and one Ta(1) atom. is represented by the CIF card [CIF]
data_Pr3(TaN3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.376
_cell_length_b   10.376
_cell_length_c   10.376
_cell_angle_alpha   157.458
_cell_angle_beta   157.458
_cell_angle_gamma   32.092
_symmetry_Int_Tables_number   1
_cell_volume   164.045
_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
  Pr  Pr0  1  0.180  0.180  0.000  1.0
  Pr  Pr1  1  0.820  0.820  0.000  1.0
  Pr  Pr2  1  0.000  0.000  0.000  1.0
  Ta  Ta3  1  0.399  0.399  0.000  1.0
  Ta  Ta4  1  0.601  0.601  0.000  1.0
  N  N5  1  0.586  0.086  0.500  1.0
  N  N6  1  0.414  0.914  0.500  1.0
  N  N7  1  0.086  0.586  0.500  1.0
  N  N8  1  0.914  0.414  0.500  1.0
  N  N9  1  0.301  0.301  0.000  1.0
  N  N10  1  0.699  0.699  0.000  1.0
[/CIF]
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