The material structure described by TiNbAlC is H-Phase-derived structured and crystallizes in the trigonal P-3m1 space group. Ti(1) is bonded in a 3-coordinate geometry to three equivalent Al(1) and three equivalent C(2) atoms. Nb(1) is bonded in a 3-coordinate geometry to three equivalent Al(1) and three equivalent C(1) atoms. Al(1) is bonded to three equivalent Ti(1) and three equivalent Nb(1) atoms to form distorted AlTi3Nb3 cuboctahedra that share corners with three equivalent C(1)Nb6 octahedra, corners with three equivalent C(2)Ti6 octahedra, edges with six equivalent Al(1)Ti3Nb3 cuboctahedra, edges with three equivalent C(1)Nb6 octahedra, and edges with three equivalent C(2)Ti6 octahedra. The corner-sharing octahedral tilt angles range from 17-19°. There are two inequivalent C sites. In the first C site, C(1) is bonded to six equivalent Nb(1) atoms to form CNb6 octahedra that share corners with six equivalent Al(1)Ti3Nb3 cuboctahedra, edges with six equivalent Al(1)Ti3Nb3 cuboctahedra, and edges with six equivalent C(1)Nb6 octahedra. In the second C site, C(2) is bonded to six equivalent Ti(1) atoms to form CTi6 octahedra that share corners with six equivalent Al(1)Ti3Nb3 cuboctahedra, edges with six equivalent Al(1)Ti3Nb3 cuboctahedra, and edges with six equivalent C(2)Ti6 octahedra. is represented by the CIF card [CIF]
data_TiNbAlC
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.103
_cell_length_b   3.103
_cell_length_c   13.833
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   115.371
_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
  Ti  Ti0  1  0.667  0.333  0.918  1.0
  Ti  Ti1  1  0.333  0.667  0.082  1.0
  Nb  Nb2  1  0.333  0.667  0.410  1.0
  Nb  Nb3  1  0.667  0.333  0.590  1.0
  Al  Al4  1  0.333  0.667  0.754  1.0
  Al  Al5  1  0.667  0.333  0.246  1.0
  C  C6  1  0.000  0.000  0.500  1.0
  C  C7  1  0.000  0.000  0.000  1.0
[/CIF]
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The material structure described by TiNbAlC is H-Phase-derived structured and crystallizes in the trigonal P-3m1 space group. Ti(1) is bonded in a 3-coordinate geometry to three equivalent Al(1) and three equivalent C(2) atoms. Nb(1) is bonded in a 3-coordinate geometry to three equivalent Al(1) and three equivalent C(1) atoms. Al(1) is bonded to three equivalent Ti(1) and three equivalent Nb(1) atoms to form distorted AlTi3Nb3 cuboctahedra that share corners with three equivalent C(1)Nb6 octahedra, corners with three equivalent C(2)Ti6 octahedra, edges with six equivalent Al(1)Ti3Nb3 cuboctahedra, edges with three equivalent C(1)Nb6 octahedra, and edges with three equivalent C(2)Ti6 octahedra. The corner-sharing octahedral tilt angles range from 17-19°. There are two inequivalent C sites. In the first C site, C(1) is bonded to six equivalent Nb(1) atoms to form CNb6 octahedra that share corners with six equivalent Al(1)Ti3Nb3 cuboctahedra, edges with six equivalent Al(1)Ti3Nb3 cuboctahedra, and edges with six equivalent C(1)Nb6 octahedra. In the second C site, C(2) is bonded to six equivalent Ti(1) atoms to form CTi6 octahedra that share corners with six equivalent Al(1)Ti3Nb3 cuboctahedra, edges with six equivalent Al(1)Ti3Nb3 cuboctahedra, and edges with six equivalent C(2)Ti6 octahedra. is represented by the CIF card [CIF]
data_TiNbAlC
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.103
_cell_length_b   3.103
_cell_length_c   13.833
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   115.371
_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
  Ti  Ti0  1  0.667  0.333  0.918  1.0
  Ti  Ti1  1  0.333  0.667  0.082  1.0
  Nb  Nb2  1  0.333  0.667  0.410  1.0
  Nb  Nb3  1  0.667  0.333  0.590  1.0
  Al  Al4  1  0.333  0.667  0.754  1.0
  Al  Al5  1  0.667  0.333  0.246  1.0
  C  C6  1  0.000  0.000  0.500  1.0
  C  C7  1  0.000  0.000  0.000  1.0
[/CIF]
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