The structure described by Zr4C3N is Caswellsilverite-like structured and crystallizes in the trigonal R-3m space group. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded to three equivalent C(1) and three equivalent C(2) atoms to form ZrC6 octahedra that share corners with three equivalent Zr(2)C3N3 octahedra, corners with three equivalent Zr(1)C6 octahedra, edges with three equivalent Zr(2)C3N3 octahedra, and edges with nine equivalent Zr(1)C6 octahedra. The corner-sharing octahedral tilt angles range from 0-3°. In the second Zr site, Zr(2) is bonded to three equivalent C(1) and three equivalent N(1) atoms to form ZrC3N3 octahedra that share corners with three equivalent Zr(2)C3N3 octahedra, corners with three equivalent Zr(1)C6 octahedra, edges with three equivalent Zr(1)C6 octahedra, and edges with nine equivalent Zr(2)C3N3 octahedra. The corner-sharing octahedral tilt angles range from 0-3°. There are two inequivalent C sites. In the first C site, C(1) is bonded to three equivalent Zr(1) and three equivalent Zr(2) atoms to form CZr6 octahedra that share corners with three equivalent C(2)Zr6 octahedra, corners with three equivalent N(1)Zr6 octahedra, edges with three equivalent C(2)Zr6 octahedra, edges with three equivalent N(1)Zr6 octahedra, and edges with six equivalent C(1)Zr6 octahedra. The corner-sharing octahedral tilt angles range from 2-3°. In the second C site, C(2) is bonded to six equivalent Zr(1) atoms to form a mixture of corner and edge-sharing CZr6 octahedra. The corner-sharing octahedral tilt angles are 2°. N(1) is bonded to six equivalent Zr(2) atoms to form NZr6 octahedra that share corners with six equivalent C(1)Zr6 octahedra, edges with six equivalent C(1)Zr6 octahedra, and edges with six equivalent N(1)Zr6 octahedra. The corner-sharing octahedral tilt angles are 3°. is represented by the CIF card [CIF]
data_Zr4C3N
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.979
_cell_length_b   10.979
_cell_length_c   10.979
_cell_angle_alpha   17.363
_cell_angle_beta   17.363
_cell_angle_gamma   17.363
_symmetry_Int_Tables_number   1
_cell_volume   102.842
_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  0.875  0.875  0.875  1.0
  Zr  Zr1  1  0.125  0.125  0.125  1.0
  Zr  Zr2  1  0.376  0.376  0.376  1.0
  Zr  Zr3  1  0.624  0.624  0.624  1.0
  C  C4  1  0.252  0.252  0.252  1.0
  C  C5  1  0.500  0.500  0.500  1.0
  C  C6  1  0.748  0.748  0.748  1.0
  N  N7  1  0.000  0.000  0.000  1.0
[/CIF]
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The structure described by Zr4C3N is Caswellsilverite-like structured and crystallizes in the trigonal R-3m space group. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded to three equivalent C(1) and three equivalent C(2) atoms to form ZrC6 octahedra that share corners with three equivalent Zr(2)C3N3 octahedra, corners with three equivalent Zr(1)C6 octahedra, edges with three equivalent Zr(2)C3N3 octahedra, and edges with nine equivalent Zr(1)C6 octahedra. The corner-sharing octahedral tilt angles range from 0-3°. In the second Zr site, Zr(2) is bonded to three equivalent C(1) and three equivalent N(1) atoms to form ZrC3N3 octahedra that share corners with three equivalent Zr(2)C3N3 octahedra, corners with three equivalent Zr(1)C6 octahedra, edges with three equivalent Zr(1)C6 octahedra, and edges with nine equivalent Zr(2)C3N3 octahedra. The corner-sharing octahedral tilt angles range from 0-3°. There are two inequivalent C sites. In the first C site, C(1) is bonded to three equivalent Zr(1) and three equivalent Zr(2) atoms to form CZr6 octahedra that share corners with three equivalent C(2)Zr6 octahedra, corners with three equivalent N(1)Zr6 octahedra, edges with three equivalent C(2)Zr6 octahedra, edges with three equivalent N(1)Zr6 octahedra, and edges with six equivalent C(1)Zr6 octahedra. The corner-sharing octahedral tilt angles range from 2-3°. In the second C site, C(2) is bonded to six equivalent Zr(1) atoms to form a mixture of corner and edge-sharing CZr6 octahedra. The corner-sharing octahedral tilt angles are 2°. N(1) is bonded to six equivalent Zr(2) atoms to form NZr6 octahedra that share corners with six equivalent C(1)Zr6 octahedra, edges with six equivalent C(1)Zr6 octahedra, and edges with six equivalent N(1)Zr6 octahedra. The corner-sharing octahedral tilt angles are 3°. is represented by the CIF card [CIF]
data_Zr4C3N
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.979
_cell_length_b   10.979
_cell_length_c   10.979
_cell_angle_alpha   17.363
_cell_angle_beta   17.363
_cell_angle_gamma   17.363
_symmetry_Int_Tables_number   1
_cell_volume   102.842
_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  0.875  0.875  0.875  1.0
  Zr  Zr1  1  0.125  0.125  0.125  1.0
  Zr  Zr2  1  0.376  0.376  0.376  1.0
  Zr  Zr3  1  0.624  0.624  0.624  1.0
  C  C4  1  0.252  0.252  0.252  1.0
  C  C5  1  0.500  0.500  0.500  1.0
  C  C6  1  0.748  0.748  0.748  1.0
  N  N7  1  0.000  0.000  0.000  1.0
[/CIF]
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