The structure described by C3N4 is Hausmannite structured and crystallizes in the cubic Fd-3m space group. There are two inequivalent C sites. In the first C site, C(1) is bonded to four equivalent N(1) atoms to form corner-sharing CN4 tetrahedra. The corner-sharing octahedral tilt angles are 57°. In the second C site, C(2) is bonded to six equivalent N(1) atoms to form CN6 octahedra that share corners with six equivalent C(1)N4 tetrahedra and edges with six equivalent C(2)N6 octahedra. N(1) is bonded in a distorted rectangular see-saw-like geometry to one C(1) and three equivalent C(2) atoms. is represented by the CIF card [CIF]
data_C3N4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.796
_cell_length_b   4.796
_cell_length_c   4.796
_cell_angle_alpha   60.000
_cell_angle_beta   60.000
_cell_angle_gamma   60.000
_symmetry_Int_Tables_number   1
_cell_volume   78.003
_cell_formula_units_Z   2
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
  C  C0  1  0.000  0.000  0.000  1.0
  C  C1  1  0.250  0.250  0.250  1.0
  C  C2  1  0.625  0.125  0.625  1.0
  C  C3  1  0.625  0.625  0.125  1.0
  C  C4  1  0.125  0.625  0.625  1.0
  C  C5  1  0.625  0.625  0.625  1.0
  N  N6  1  0.869  0.393  0.869  1.0
  N  N7  1  0.381  0.381  0.857  1.0
  N  N8  1  0.857  0.381  0.381  1.0
  N  N9  1  0.381  0.381  0.381  1.0
  N  N10  1  0.393  0.869  0.869  1.0
  N  N11  1  0.869  0.869  0.869  1.0
  N  N12  1  0.869  0.869  0.393  1.0
  N  N13  1  0.381  0.857  0.381  1.0
[/CIF]
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The structure described by C3N4 is Hausmannite structured and crystallizes in the cubic Fd-3m space group. There are two inequivalent C sites. In the first C site, C(1) is bonded to four equivalent N(1) atoms to form corner-sharing CN4 tetrahedra. The corner-sharing octahedral tilt angles are 57°. In the second C site, C(2) is bonded to six equivalent N(1) atoms to form CN6 octahedra that share corners with six equivalent C(1)N4 tetrahedra and edges with six equivalent C(2)N6 octahedra. N(1) is bonded in a distorted rectangular see-saw-like geometry to one C(1) and three equivalent C(2) atoms. is represented by the CIF card [CIF]
data_C3N4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.796
_cell_length_b   4.796
_cell_length_c   4.796
_cell_angle_alpha   60.000
_cell_angle_beta   60.000
_cell_angle_gamma   60.000
_symmetry_Int_Tables_number   1
_cell_volume   78.003
_cell_formula_units_Z   2
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
  C  C0  1  0.000  0.000  0.000  1.0
  C  C1  1  0.250  0.250  0.250  1.0
  C  C2  1  0.625  0.125  0.625  1.0
  C  C3  1  0.625  0.625  0.125  1.0
  C  C4  1  0.125  0.625  0.625  1.0
  C  C5  1  0.625  0.625  0.625  1.0
  N  N6  1  0.869  0.393  0.869  1.0
  N  N7  1  0.381  0.381  0.857  1.0
  N  N8  1  0.857  0.381  0.381  1.0
  N  N9  1  0.381  0.381  0.381  1.0
  N  N10  1  0.393  0.869  0.869  1.0
  N  N11  1  0.869  0.869  0.869  1.0
  N  N12  1  0.869  0.869  0.393  1.0
  N  N13  1  0.381  0.857  0.381  1.0
[/CIF]
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