The material described by UZrCN is alpha Po-derived structured and crystallizes in the trigonal R3m space group. U(1) is bonded to three equivalent C(1) and three equivalent N(1) atoms to form UC3N3 octahedra that share corners with six equivalent Zr(1)C3N3 octahedra, edges with six equivalent U(1)C3N3 octahedra, and edges with six equivalent Zr(1)C3N3 octahedra. The corner-sharing octahedral tilt angles range from 1-2°. 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 U(1)C3N3 octahedra, edges with six equivalent U(1)C3N3 octahedra, and edges with six equivalent Zr(1)C3N3 octahedra. The corner-sharing octahedral tilt angles range from 1-2°. C(1) is bonded to three equivalent U(1) and three equivalent Zr(1) atoms to form CZr3U3 octahedra that share corners with six equivalent N(1)Zr3U3 octahedra, edges with six equivalent C(1)Zr3U3 octahedra, and edges with six equivalent N(1)Zr3U3 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. N(1) is bonded to three equivalent U(1) and three equivalent Zr(1) atoms to form NZr3U3 octahedra that share corners with six equivalent C(1)Zr3U3 octahedra, edges with six equivalent C(1)Zr3U3 octahedra, and edges with six equivalent N(1)Zr3U3 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. is represented by the CIF card [CIF]
data_ZrUCN
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.938
_cell_length_b   5.938
_cell_length_c   5.938
_cell_angle_alpha   32.876
_cell_angle_beta   32.876
_cell_angle_gamma   32.876
_symmetry_Int_Tables_number   1
_cell_volume   54.877
_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  0.249  0.249  0.249  1.0
  U  U1  1  0.750  0.750  0.750  1.0
  C  C2  1  0.998  0.998  0.998  1.0
  N  N3  1  0.503  0.503  0.503  1.0
[/CIF]
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The material described by UZrCN is alpha Po-derived structured and crystallizes in the trigonal R3m space group. U(1) is bonded to three equivalent C(1) and three equivalent N(1) atoms to form UC3N3 octahedra that share corners with six equivalent Zr(1)C3N3 octahedra, edges with six equivalent U(1)C3N3 octahedra, and edges with six equivalent Zr(1)C3N3 octahedra. The corner-sharing octahedral tilt angles range from 1-2°. 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 U(1)C3N3 octahedra, edges with six equivalent U(1)C3N3 octahedra, and edges with six equivalent Zr(1)C3N3 octahedra. The corner-sharing octahedral tilt angles range from 1-2°. C(1) is bonded to three equivalent U(1) and three equivalent Zr(1) atoms to form CZr3U3 octahedra that share corners with six equivalent N(1)Zr3U3 octahedra, edges with six equivalent C(1)Zr3U3 octahedra, and edges with six equivalent N(1)Zr3U3 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. N(1) is bonded to three equivalent U(1) and three equivalent Zr(1) atoms to form NZr3U3 octahedra that share corners with six equivalent C(1)Zr3U3 octahedra, edges with six equivalent C(1)Zr3U3 octahedra, and edges with six equivalent N(1)Zr3U3 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. is represented by the CIF card [CIF]
data_ZrUCN
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.938
_cell_length_b   5.938
_cell_length_c   5.938
_cell_angle_alpha   32.876
_cell_angle_beta   32.876
_cell_angle_gamma   32.876
_symmetry_Int_Tables_number   1
_cell_volume   54.877
_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  0.249  0.249  0.249  1.0
  U  U1  1  0.750  0.750  0.750  1.0
  C  C2  1  0.998  0.998  0.998  1.0
  N  N3  1  0.503  0.503  0.503  1.0
[/CIF]
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