The material described by TiNb3(AlC)2 is H-Phase-derived structured and crystallizes in the trigonal P3m1 space group. Ti(1) is bonded in a 3-coordinate geometry to three equivalent Al(2) and three equivalent C(1) atoms. There are three inequivalent Nb sites. In the first Nb site, Nb(1) is bonded in a 3-coordinate geometry to three equivalent Al(1) and three equivalent C(1) atoms. In the second Nb site, Nb(2) is bonded in a 3-coordinate geometry to three equivalent Al(1) and three equivalent C(2) atoms. In the third Nb site, Nb(3) is bonded in a 3-coordinate geometry to three equivalent Al(2) and three equivalent C(2) atoms. There are two inequivalent Al sites. In the first Al site, Al(1) is bonded to three equivalent Nb(1) and three equivalent Nb(2) atoms to form distorted AlNb6 cuboctahedra that share corners with three equivalent C(2)Nb6 octahedra, corners with three equivalent C(1)Ti3Nb3 octahedra, edges with six equivalent Al(1)Nb6 cuboctahedra, edges with three equivalent C(2)Nb6 octahedra, and edges with three equivalent C(1)Ti3Nb3 octahedra. The corner-sharing octahedral tilt angles are 16°. In the second Al site, Al(2) is bonded in a 6-coordinate geometry to three equivalent Ti(1) and three equivalent Nb(3) atoms. There are two inequivalent C sites. In the first C site, C(1) is bonded to three equivalent Ti(1) and three equivalent Nb(1) atoms to form CTi3Nb3 octahedra that share corners with three equivalent Al(1)Nb6 cuboctahedra, edges with three equivalent Al(1)Nb6 cuboctahedra, and edges with six equivalent C(1)Ti3Nb3 octahedra. In the second C site, C(2) is bonded to three equivalent Nb(2) and three equivalent Nb(3) atoms to form CNb6 octahedra that share corners with three equivalent Al(1)Nb6 cuboctahedra, edges with three equivalent Al(1)Nb6 cuboctahedra, and edges with six equivalent C(2)Nb6 octahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_TiNb3(AlC)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.118
_cell_length_b   3.118
_cell_length_c   13.861
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   116.708
_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  0.667  0.333  0.415  1.0
  Nb  Nb1  1  0.333  0.667  0.588  1.0
  Nb  Nb2  1  0.333  0.667  0.911  1.0
  Nb  Nb3  1  0.667  0.333  0.090  1.0
  Al  Al4  1  0.667  0.333  0.750  1.0
  Al  Al5  1  0.333  0.667  0.252  1.0
  C  C6  1  0.000  0.000  0.496  1.0
  C  C7  1  0.000  0.000  0.000  1.0
[/CIF]
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The material described by TiNb3(AlC)2 is H-Phase-derived structured and crystallizes in the trigonal P3m1 space group. Ti(1) is bonded in a 3-coordinate geometry to three equivalent Al(2) and three equivalent C(1) atoms. There are three inequivalent Nb sites. In the first Nb site, Nb(1) is bonded in a 3-coordinate geometry to three equivalent Al(1) and three equivalent C(1) atoms. In the second Nb site, Nb(2) is bonded in a 3-coordinate geometry to three equivalent Al(1) and three equivalent C(2) atoms. In the third Nb site, Nb(3) is bonded in a 3-coordinate geometry to three equivalent Al(2) and three equivalent C(2) atoms. There are two inequivalent Al sites. In the first Al site, Al(1) is bonded to three equivalent Nb(1) and three equivalent Nb(2) atoms to form distorted AlNb6 cuboctahedra that share corners with three equivalent C(2)Nb6 octahedra, corners with three equivalent C(1)Ti3Nb3 octahedra, edges with six equivalent Al(1)Nb6 cuboctahedra, edges with three equivalent C(2)Nb6 octahedra, and edges with three equivalent C(1)Ti3Nb3 octahedra. The corner-sharing octahedral tilt angles are 16°. In the second Al site, Al(2) is bonded in a 6-coordinate geometry to three equivalent Ti(1) and three equivalent Nb(3) atoms. There are two inequivalent C sites. In the first C site, C(1) is bonded to three equivalent Ti(1) and three equivalent Nb(1) atoms to form CTi3Nb3 octahedra that share corners with three equivalent Al(1)Nb6 cuboctahedra, edges with three equivalent Al(1)Nb6 cuboctahedra, and edges with six equivalent C(1)Ti3Nb3 octahedra. In the second C site, C(2) is bonded to three equivalent Nb(2) and three equivalent Nb(3) atoms to form CNb6 octahedra that share corners with three equivalent Al(1)Nb6 cuboctahedra, edges with three equivalent Al(1)Nb6 cuboctahedra, and edges with six equivalent C(2)Nb6 octahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_TiNb3(AlC)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.118
_cell_length_b   3.118
_cell_length_c   13.861
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   116.708
_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  0.667  0.333  0.415  1.0
  Nb  Nb1  1  0.333  0.667  0.588  1.0
  Nb  Nb2  1  0.333  0.667  0.911  1.0
  Nb  Nb3  1  0.667  0.333  0.090  1.0
  Al  Al4  1  0.667  0.333  0.750  1.0
  Al  Al5  1  0.333  0.667  0.252  1.0
  C  C6  1  0.000  0.000  0.496  1.0
  C  C7  1  0.000  0.000  0.000  1.0
[/CIF]
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