The compound described by ZrTaCN is alpha Po-derived structured and crystallizes in the trigonal R3m space group. Zr(1) is bonded to three equivalent C(1) and three equivalent N(1) atoms to form ZrC3N3 octahedra that share corners with six equivalent Ta(1)C3N3 octahedra, edges with six equivalent Zr(1)C3N3 octahedra, and edges with six equivalent Ta(1)C3N3 octahedra. The corner-sharing octahedral tilt angles range from 3-4°. Ta(1) is bonded to three equivalent C(1) and three equivalent N(1) atoms to form TaC3N3 octahedra that share corners with six equivalent Zr(1)C3N3 octahedra, edges with six equivalent Zr(1)C3N3 octahedra, and edges with six equivalent Ta(1)C3N3 octahedra. The corner-sharing octahedral tilt angles range from 3-4°. C(1) is bonded to three equivalent Zr(1) and three equivalent Ta(1) atoms to form CZr3Ta3 octahedra that share corners with six equivalent N(1)Zr3Ta3 octahedra, edges with six equivalent C(1)Zr3Ta3 octahedra, and edges with six equivalent N(1)Zr3Ta3 octahedra. The corner-sharing octahedral tilt angles range from 2-3°. N(1) is bonded to three equivalent Zr(1) and three equivalent Ta(1) atoms to form NZr3Ta3 octahedra that share corners with six equivalent C(1)Zr3Ta3 octahedra, edges with six equivalent C(1)Zr3Ta3 octahedra, and edges with six equivalent N(1)Zr3Ta3 octahedra. The corner-sharing octahedral tilt angles range from 2-3°. is represented by the Crystallographic Information File (CIF) [CIF]
data_ZrTaCN
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.615
_cell_length_b   5.615
_cell_length_c   5.615
_cell_angle_alpha   33.269
_cell_angle_beta   33.269
_cell_angle_gamma   33.269
_symmetry_Int_Tables_number   1
_cell_volume   47.422
_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  0.253  0.253  0.253  1.0
  Ta  Ta1  1  0.746  0.746  0.746  1.0
  C  C2  1  0.005  0.005  0.005  1.0
  N  N3  1  0.495  0.495  0.495  1.0
[/CIF]
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The compound described by ZrTaCN is alpha Po-derived structured and crystallizes in the trigonal R3m space group. Zr(1) is bonded to three equivalent C(1) and three equivalent N(1) atoms to form ZrC3N3 octahedra that share corners with six equivalent Ta(1)C3N3 octahedra, edges with six equivalent Zr(1)C3N3 octahedra, and edges with six equivalent Ta(1)C3N3 octahedra. The corner-sharing octahedral tilt angles range from 3-4°. Ta(1) is bonded to three equivalent C(1) and three equivalent N(1) atoms to form TaC3N3 octahedra that share corners with six equivalent Zr(1)C3N3 octahedra, edges with six equivalent Zr(1)C3N3 octahedra, and edges with six equivalent Ta(1)C3N3 octahedra. The corner-sharing octahedral tilt angles range from 3-4°. C(1) is bonded to three equivalent Zr(1) and three equivalent Ta(1) atoms to form CZr3Ta3 octahedra that share corners with six equivalent N(1)Zr3Ta3 octahedra, edges with six equivalent C(1)Zr3Ta3 octahedra, and edges with six equivalent N(1)Zr3Ta3 octahedra. The corner-sharing octahedral tilt angles range from 2-3°. N(1) is bonded to three equivalent Zr(1) and three equivalent Ta(1) atoms to form NZr3Ta3 octahedra that share corners with six equivalent C(1)Zr3Ta3 octahedra, edges with six equivalent C(1)Zr3Ta3 octahedra, and edges with six equivalent N(1)Zr3Ta3 octahedra. The corner-sharing octahedral tilt angles range from 2-3°. is represented by the Crystallographic Information File (CIF) [CIF]
data_ZrTaCN
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.615
_cell_length_b   5.615
_cell_length_c   5.615
_cell_angle_alpha   33.269
_cell_angle_beta   33.269
_cell_angle_gamma   33.269
_symmetry_Int_Tables_number   1
_cell_volume   47.422
_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  0.253  0.253  0.253  1.0
  Ta  Ta1  1  0.746  0.746  0.746  1.0
  C  C2  1  0.005  0.005  0.005  1.0
  N  N3  1  0.495  0.495  0.495  1.0
[/CIF]
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