The material structure described by Ti5CN4 is Caswellsilverite-like structured and crystallizes in the trigonal R-3m space group. There are three inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to three equivalent N(1) and three equivalent N(2) atoms to form TiN6 octahedra that share corners with three equivalent Ti(3)C3N3 octahedra, corners with three equivalent Ti(2)N6 octahedra, edges with three equivalent Ti(3)C3N3 octahedra, edges with three equivalent Ti(2)N6 octahedra, and edges with six equivalent Ti(1)N6 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the second Ti site, Ti(2) is bonded to six equivalent N(2) atoms to form a mixture of corner and edge-sharing TiN6 octahedra. The corner-sharing octahedra are not tilted. In the third Ti site, Ti(3) is bonded to three equivalent C(1) and three equivalent N(1) atoms to form TiC3N3 octahedra that share corners with three equivalent Ti(3)C3N3 octahedra, corners with three equivalent Ti(1)N6 octahedra, edges with three equivalent Ti(1)N6 octahedra, and edges with nine equivalent Ti(3)C3N3 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. C(1) is bonded to six equivalent Ti(3) atoms to form CTi6 octahedra that share corners with six equivalent N(1)Ti6 octahedra, edges with six equivalent C(1)Ti6 octahedra, and edges with six equivalent N(1)Ti6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are two inequivalent N sites. In the first N site, N(1) is bonded to three equivalent Ti(1) and three equivalent Ti(3) atoms to form NTi6 octahedra that share corners with three equivalent C(1)Ti6 octahedra, corners with three equivalent N(2)Ti6 octahedra, edges with three equivalent C(1)Ti6 octahedra, edges with three equivalent N(2)Ti6 octahedra, and edges with six equivalent N(1)Ti6 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the second N site, N(2) is bonded to three equivalent Ti(1) and three equivalent Ti(2) atoms to form a mixture of corner and edge-sharing NTi6 octahedra. The corner-sharing octahedra are not tilted. is represented by the CIF file [CIF]
data_Ti5CN4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   12.411
_cell_length_b   12.411
_cell_length_c   12.411
_cell_angle_alpha   13.940
_cell_angle_beta   13.940
_cell_angle_gamma   13.940
_symmetry_Int_Tables_number   1
_cell_volume   96.557
_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
  Ti  Ti0  1  0.601  0.601  0.601  1.0
  Ti  Ti1  1  0.000  0.000  0.000  1.0
  Ti  Ti2  1  0.399  0.399  0.399  1.0
  Ti  Ti3  1  0.200  0.200  0.200  1.0
  Ti  Ti4  1  0.800  0.800  0.800  1.0
  C  C5  1  0.500  0.500  0.500  1.0
  N  N6  1  0.099  0.099  0.099  1.0
  N  N7  1  0.700  0.700  0.700  1.0
  N  N8  1  0.300  0.300  0.300  1.0
  N  N9  1  0.901  0.901  0.901  1.0
[/CIF]
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The material structure described by Ti5CN4 is Caswellsilverite-like structured and crystallizes in the trigonal R-3m space group. There are three inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to three equivalent N(1) and three equivalent N(2) atoms to form TiN6 octahedra that share corners with three equivalent Ti(3)C3N3 octahedra, corners with three equivalent Ti(2)N6 octahedra, edges with three equivalent Ti(3)C3N3 octahedra, edges with three equivalent Ti(2)N6 octahedra, and edges with six equivalent Ti(1)N6 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the second Ti site, Ti(2) is bonded to six equivalent N(2) atoms to form a mixture of corner and edge-sharing TiN6 octahedra. The corner-sharing octahedra are not tilted. In the third Ti site, Ti(3) is bonded to three equivalent C(1) and three equivalent N(1) atoms to form TiC3N3 octahedra that share corners with three equivalent Ti(3)C3N3 octahedra, corners with three equivalent Ti(1)N6 octahedra, edges with three equivalent Ti(1)N6 octahedra, and edges with nine equivalent Ti(3)C3N3 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. C(1) is bonded to six equivalent Ti(3) atoms to form CTi6 octahedra that share corners with six equivalent N(1)Ti6 octahedra, edges with six equivalent C(1)Ti6 octahedra, and edges with six equivalent N(1)Ti6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are two inequivalent N sites. In the first N site, N(1) is bonded to three equivalent Ti(1) and three equivalent Ti(3) atoms to form NTi6 octahedra that share corners with three equivalent C(1)Ti6 octahedra, corners with three equivalent N(2)Ti6 octahedra, edges with three equivalent C(1)Ti6 octahedra, edges with three equivalent N(2)Ti6 octahedra, and edges with six equivalent N(1)Ti6 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the second N site, N(2) is bonded to three equivalent Ti(1) and three equivalent Ti(2) atoms to form a mixture of corner and edge-sharing NTi6 octahedra. The corner-sharing octahedra are not tilted. is represented by the CIF file [CIF]
data_Ti5CN4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   12.411
_cell_length_b   12.411
_cell_length_c   12.411
_cell_angle_alpha   13.940
_cell_angle_beta   13.940
_cell_angle_gamma   13.940
_symmetry_Int_Tables_number   1
_cell_volume   96.557
_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
  Ti  Ti0  1  0.601  0.601  0.601  1.0
  Ti  Ti1  1  0.000  0.000  0.000  1.0
  Ti  Ti2  1  0.399  0.399  0.399  1.0
  Ti  Ti3  1  0.200  0.200  0.200  1.0
  Ti  Ti4  1  0.800  0.800  0.800  1.0
  C  C5  1  0.500  0.500  0.500  1.0
  N  N6  1  0.099  0.099  0.099  1.0
  N  N7  1  0.700  0.700  0.700  1.0
  N  N8  1  0.300  0.300  0.300  1.0
  N  N9  1  0.901  0.901  0.901  1.0
[/CIF]
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