The material described by ZrTiCN 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 Ti(1)C3N3 octahedra, edges with six equivalent Zr(1)C3N3 octahedra, and edges with six equivalent Ti(1)C3N3 octahedra. The corner-sharing octahedral tilt angles range from 3-4°. Ti(1) is bonded to three equivalent C(1) and three equivalent N(1) atoms to form TiC3N3 octahedra that share corners with six equivalent Zr(1)C3N3 octahedra, edges with six equivalent Zr(1)C3N3 octahedra, and edges with six equivalent Ti(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 Ti(1) atoms to form CZr3Ti3 octahedra that share corners with six equivalent N(1)Zr3Ti3 octahedra, edges with six equivalent C(1)Zr3Ti3 octahedra, and edges with six equivalent N(1)Zr3Ti3 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. N(1) is bonded to three equivalent Zr(1) and three equivalent Ti(1) atoms to form NZr3Ti3 octahedra that share corners with six equivalent C(1)Zr3Ti3 octahedra, edges with six equivalent C(1)Zr3Ti3 octahedra, and edges with six equivalent N(1)Zr3Ti3 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. is represented by the Crystallographic Information File (CIF) [CIF]
data_ZrTiCN
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.496
_cell_length_b   5.496
_cell_length_c   5.496
_cell_angle_alpha   33.652
_cell_angle_beta   33.652
_cell_angle_gamma   33.652
_symmetry_Int_Tables_number   1
_cell_volume   45.421
_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  0.250  0.250  0.250  1.0
  Ti  Ti1  1  0.749  0.749  0.749  1.0
  C  C2  1  0.006  0.006  0.006  1.0
  N  N3  1  0.495  0.495  0.495  1.0
[/CIF]
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The material described by ZrTiCN 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 Ti(1)C3N3 octahedra, edges with six equivalent Zr(1)C3N3 octahedra, and edges with six equivalent Ti(1)C3N3 octahedra. The corner-sharing octahedral tilt angles range from 3-4°. Ti(1) is bonded to three equivalent C(1) and three equivalent N(1) atoms to form TiC3N3 octahedra that share corners with six equivalent Zr(1)C3N3 octahedra, edges with six equivalent Zr(1)C3N3 octahedra, and edges with six equivalent Ti(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 Ti(1) atoms to form CZr3Ti3 octahedra that share corners with six equivalent N(1)Zr3Ti3 octahedra, edges with six equivalent C(1)Zr3Ti3 octahedra, and edges with six equivalent N(1)Zr3Ti3 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. N(1) is bonded to three equivalent Zr(1) and three equivalent Ti(1) atoms to form NZr3Ti3 octahedra that share corners with six equivalent C(1)Zr3Ti3 octahedra, edges with six equivalent C(1)Zr3Ti3 octahedra, and edges with six equivalent N(1)Zr3Ti3 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. is represented by the Crystallographic Information File (CIF) [CIF]
data_ZrTiCN
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.496
_cell_length_b   5.496
_cell_length_c   5.496
_cell_angle_alpha   33.652
_cell_angle_beta   33.652
_cell_angle_gamma   33.652
_symmetry_Int_Tables_number   1
_cell_volume   45.421
_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  0.250  0.250  0.250  1.0
  Ti  Ti1  1  0.749  0.749  0.749  1.0
  C  C2  1  0.006  0.006  0.006  1.0
  N  N3  1  0.495  0.495  0.495  1.0
[/CIF]
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