The material described by Ti3WC3N is Molybdenum Carbide MAX Phase-derived structured and crystallizes in the trigonal R3m space group. There are three inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to three equivalent C(1) and three equivalent N(1) atoms to form TiC3N3 octahedra that share corners with three equivalent Ti(2)C6 octahedra, corners with three equivalent W(1)C3N3 octahedra, edges with three equivalent Ti(2)C6 octahedra, edges with three equivalent W(1)C3N3 octahedra, and edges with six equivalent Ti(1)C3N3 octahedra. The corner-sharing octahedral tilt angles range from 1-2°. In the second Ti site, Ti(2) is bonded to three equivalent C(1) and three equivalent C(2) atoms to form TiC6 octahedra that share corners with three equivalent Ti(1)C3N3 octahedra, corners with three equivalent Ti(3)C6 octahedra, edges with three equivalent Ti(1)C3N3 octahedra, edges with three equivalent Ti(3)C6 octahedra, and edges with six equivalent Ti(2)C6 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. In the third Ti site, Ti(3) is bonded to three equivalent C(2) and three equivalent C(3) atoms to form TiC6 octahedra that share corners with three equivalent Ti(2)C6 octahedra, corners with three equivalent W(1)C3N3 octahedra, edges with three equivalent Ti(2)C6 octahedra, edges with three equivalent W(1)C3N3 octahedra, and edges with six equivalent Ti(3)C6 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. W(1) is bonded to three equivalent C(3) and three equivalent N(1) atoms to form WC3N3 octahedra that share corners with three equivalent Ti(1)C3N3 octahedra, corners with three equivalent Ti(3)C6 octahedra, edges with three equivalent Ti(1)C3N3 octahedra, edges with three equivalent Ti(3)C6 octahedra, and edges with six equivalent W(1)C3N3 octahedra. The corner-sharing octahedral tilt angles are 1°. There are three inequivalent C sites. In the first C site, C(1) is bonded to three equivalent Ti(1) and three equivalent Ti(2) atoms to form CTi6 octahedra that share corners with three equivalent C(2)Ti6 octahedra, corners with three equivalent N(1)Ti3W3 octahedra, edges with three equivalent C(2)Ti6 octahedra, edges with three equivalent N(1)Ti3W3 octahedra, and edges with six equivalent C(1)Ti6 octahedra. The corner-sharing octahedral tilt angles range from 1-2°. In the second C site, C(2) is bonded to three equivalent Ti(2) and three equivalent Ti(3) atoms to form CTi6 octahedra that share corners with three equivalent C(3)Ti3W3 octahedra, corners with three equivalent C(1)Ti6 octahedra, edges with three equivalent C(3)Ti3W3 octahedra, edges with three equivalent C(1)Ti6 octahedra, and edges with six equivalent C(2)Ti6 octahedra. The corner-sharing octahedral tilt angles are 1°. In the third C site, C(3) is bonded to three equivalent Ti(3) and three equivalent W(1) atoms to form CTi3W3 octahedra that share corners with three equivalent C(2)Ti6 octahedra, corners with three equivalent N(1)Ti3W3 octahedra, edges with three equivalent C(2)Ti6 octahedra, edges with three equivalent N(1)Ti3W3 octahedra, and edges with six equivalent C(3)Ti3W3 octahedra. The corner-sharing octahedral tilt angles range from 1-2°. N(1) is bonded to three equivalent Ti(1) and three equivalent W(1) atoms to form NTi3W3 octahedra that share corners with three equivalent C(3)Ti3W3 octahedra, corners with three equivalent C(1)Ti6 octahedra, edges with three equivalent C(3)Ti3W3 octahedra, edges with three equivalent C(1)Ti6 octahedra, and edges with six equivalent N(1)Ti3W3 octahedra. The corner-sharing octahedral tilt angles are 2°. is represented by the CIF file [CIF]
data_Ti3WC3N
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.213
_cell_length_b   10.213
_cell_length_c   10.213
_cell_angle_alpha   17.233
_cell_angle_beta   17.233
_cell_angle_gamma   17.233
_symmetry_Int_Tables_number   1
_cell_volume   81.587
_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  0.999  0.999  0.999  1.0
  Ti  Ti1  1  0.250  0.250  0.250  1.0
  Ti  Ti2  1  0.501  0.501  0.501  1.0
  W  W3  1  0.751  0.751  0.751  1.0
  C  C4  1  0.626  0.626  0.626  1.0
  C  C5  1  0.875  0.875  0.875  1.0
  C  C6  1  0.125  0.125  0.125  1.0
  N  N7  1  0.374  0.374  0.374  1.0
[/CIF]
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The material described by Ti3WC3N is Molybdenum Carbide MAX Phase-derived structured and crystallizes in the trigonal R3m space group. There are three inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to three equivalent C(1) and three equivalent N(1) atoms to form TiC3N3 octahedra that share corners with three equivalent Ti(2)C6 octahedra, corners with three equivalent W(1)C3N3 octahedra, edges with three equivalent Ti(2)C6 octahedra, edges with three equivalent W(1)C3N3 octahedra, and edges with six equivalent Ti(1)C3N3 octahedra. The corner-sharing octahedral tilt angles range from 1-2°. In the second Ti site, Ti(2) is bonded to three equivalent C(1) and three equivalent C(2) atoms to form TiC6 octahedra that share corners with three equivalent Ti(1)C3N3 octahedra, corners with three equivalent Ti(3)C6 octahedra, edges with three equivalent Ti(1)C3N3 octahedra, edges with three equivalent Ti(3)C6 octahedra, and edges with six equivalent Ti(2)C6 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. In the third Ti site, Ti(3) is bonded to three equivalent C(2) and three equivalent C(3) atoms to form TiC6 octahedra that share corners with three equivalent Ti(2)C6 octahedra, corners with three equivalent W(1)C3N3 octahedra, edges with three equivalent Ti(2)C6 octahedra, edges with three equivalent W(1)C3N3 octahedra, and edges with six equivalent Ti(3)C6 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. W(1) is bonded to three equivalent C(3) and three equivalent N(1) atoms to form WC3N3 octahedra that share corners with three equivalent Ti(1)C3N3 octahedra, corners with three equivalent Ti(3)C6 octahedra, edges with three equivalent Ti(1)C3N3 octahedra, edges with three equivalent Ti(3)C6 octahedra, and edges with six equivalent W(1)C3N3 octahedra. The corner-sharing octahedral tilt angles are 1°. There are three inequivalent C sites. In the first C site, C(1) is bonded to three equivalent Ti(1) and three equivalent Ti(2) atoms to form CTi6 octahedra that share corners with three equivalent C(2)Ti6 octahedra, corners with three equivalent N(1)Ti3W3 octahedra, edges with three equivalent C(2)Ti6 octahedra, edges with three equivalent N(1)Ti3W3 octahedra, and edges with six equivalent C(1)Ti6 octahedra. The corner-sharing octahedral tilt angles range from 1-2°. In the second C site, C(2) is bonded to three equivalent Ti(2) and three equivalent Ti(3) atoms to form CTi6 octahedra that share corners with three equivalent C(3)Ti3W3 octahedra, corners with three equivalent C(1)Ti6 octahedra, edges with three equivalent C(3)Ti3W3 octahedra, edges with three equivalent C(1)Ti6 octahedra, and edges with six equivalent C(2)Ti6 octahedra. The corner-sharing octahedral tilt angles are 1°. In the third C site, C(3) is bonded to three equivalent Ti(3) and three equivalent W(1) atoms to form CTi3W3 octahedra that share corners with three equivalent C(2)Ti6 octahedra, corners with three equivalent N(1)Ti3W3 octahedra, edges with three equivalent C(2)Ti6 octahedra, edges with three equivalent N(1)Ti3W3 octahedra, and edges with six equivalent C(3)Ti3W3 octahedra. The corner-sharing octahedral tilt angles range from 1-2°. N(1) is bonded to three equivalent Ti(1) and three equivalent W(1) atoms to form NTi3W3 octahedra that share corners with three equivalent C(3)Ti3W3 octahedra, corners with three equivalent C(1)Ti6 octahedra, edges with three equivalent C(3)Ti3W3 octahedra, edges with three equivalent C(1)Ti6 octahedra, and edges with six equivalent N(1)Ti3W3 octahedra. The corner-sharing octahedral tilt angles are 2°. is represented by the CIF file [CIF]
data_Ti3WC3N
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.213
_cell_length_b   10.213
_cell_length_c   10.213
_cell_angle_alpha   17.233
_cell_angle_beta   17.233
_cell_angle_gamma   17.233
_symmetry_Int_Tables_number   1
_cell_volume   81.587
_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  0.999  0.999  0.999  1.0
  Ti  Ti1  1  0.250  0.250  0.250  1.0
  Ti  Ti2  1  0.501  0.501  0.501  1.0
  W  W3  1  0.751  0.751  0.751  1.0
  C  C4  1  0.626  0.626  0.626  1.0
  C  C5  1  0.875  0.875  0.875  1.0
  C  C6  1  0.125  0.125  0.125  1.0
  N  N7  1  0.374  0.374  0.374  1.0
[/CIF]
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