The compound described by ZrTa2N3 crystallizes in the hexagonal P6/mmm space group. Zr(1) is bonded in a hexagonal planar geometry to six equivalent N(1) atoms. Ta(1) is bonded to six equivalent N(1) atoms to form a mixture of distorted face, corner, and edge-sharing TaN6 pentagonal pyramids. N(1) is bonded to two equivalent Zr(1) and four equivalent Ta(1) atoms to form a mixture of face, corner, and edge-sharing NZr2Ta4 octahedra. The corner-sharing octahedral tilt angles range from 0-60°. is represented by the CIF card [CIF]
data_ZrTa2N3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.283
_cell_length_b   5.283
_cell_length_c   2.984
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   72.131
_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
  Zr  Zr0  1  0.000  0.000  0.000  1.0
  Ta  Ta1  1  0.667  0.333  0.500  1.0
  Ta  Ta2  1  0.333  0.667  0.500  1.0
  N  N3  1  0.500  0.500  0.000  1.0
  N  N4  1  0.500  0.000  0.000  1.0
  N  N5  1  0.000  0.500  0.000  1.0
[/CIF]
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The compound described by ZrTa2N3 crystallizes in the hexagonal P6/mmm space group. Zr(1) is bonded in a hexagonal planar geometry to six equivalent N(1) atoms. Ta(1) is bonded to six equivalent N(1) atoms to form a mixture of distorted face, corner, and edge-sharing TaN6 pentagonal pyramids. N(1) is bonded to two equivalent Zr(1) and four equivalent Ta(1) atoms to form a mixture of face, corner, and edge-sharing NZr2Ta4 octahedra. The corner-sharing octahedral tilt angles range from 0-60°. is represented by the CIF card [CIF]
data_ZrTa2N3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.283
_cell_length_b   5.283
_cell_length_c   2.984
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   72.131
_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
  Zr  Zr0  1  0.000  0.000  0.000  1.0
  Ta  Ta1  1  0.667  0.333  0.500  1.0
  Ta  Ta2  1  0.333  0.667  0.500  1.0
  N  N3  1  0.500  0.500  0.000  1.0
  N  N4  1  0.500  0.000  0.000  1.0
  N  N5  1  0.000  0.500  0.000  1.0
[/CIF]
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