The material described by Nb2CN is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. Nb(1) is bonded to three equivalent C(1) and three equivalent N(1) atoms to form a mixture of corner and edge-sharing NbC3N3 octahedra. The corner-sharing octahedra are not tilted. C(1) is bonded to six equivalent Nb(1) atoms to form CNb6 octahedra that share corners with six equivalent N(1)Nb6 octahedra, edges with six equivalent C(1)Nb6 octahedra, and edges with six equivalent N(1)Nb6 octahedra. The corner-sharing octahedral tilt angles are 4°. N(1) is bonded to six equivalent Nb(1) atoms to form NNb6 octahedra that share corners with six equivalent C(1)Nb6 octahedra, edges with six equivalent C(1)Nb6 octahedra, and edges with six equivalent N(1)Nb6 octahedra. The corner-sharing octahedral tilt angles are 4°. is represented by the CIF file [CIF]
data_Nb2CN
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.505
_cell_length_b   5.505
_cell_length_c   5.505
_cell_angle_alpha   33.544
_cell_angle_beta   33.544
_cell_angle_gamma   33.544
_symmetry_Int_Tables_number   1
_cell_volume   45.361
_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
  Nb  Nb0  1  0.257  0.257  0.257  1.0
  Nb  Nb1  1  0.743  0.743  0.743  1.0
  C  C2  1  0.000  0.000  0.000  1.0
  N  N3  1  0.500  0.500  0.500  1.0
[/CIF]
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The material described by Nb2CN is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. Nb(1) is bonded to three equivalent C(1) and three equivalent N(1) atoms to form a mixture of corner and edge-sharing NbC3N3 octahedra. The corner-sharing octahedra are not tilted. C(1) is bonded to six equivalent Nb(1) atoms to form CNb6 octahedra that share corners with six equivalent N(1)Nb6 octahedra, edges with six equivalent C(1)Nb6 octahedra, and edges with six equivalent N(1)Nb6 octahedra. The corner-sharing octahedral tilt angles are 4°. N(1) is bonded to six equivalent Nb(1) atoms to form NNb6 octahedra that share corners with six equivalent C(1)Nb6 octahedra, edges with six equivalent C(1)Nb6 octahedra, and edges with six equivalent N(1)Nb6 octahedra. The corner-sharing octahedral tilt angles are 4°. is represented by the CIF file [CIF]
data_Nb2CN
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.505
_cell_length_b   5.505
_cell_length_c   5.505
_cell_angle_alpha   33.544
_cell_angle_beta   33.544
_cell_angle_gamma   33.544
_symmetry_Int_Tables_number   1
_cell_volume   45.361
_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
  Nb  Nb0  1  0.257  0.257  0.257  1.0
  Nb  Nb1  1  0.743  0.743  0.743  1.0
  C  C2  1  0.000  0.000  0.000  1.0
  N  N3  1  0.500  0.500  0.500  1.0
[/CIF]
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