The material described by Ti5Al2C3 is H-Phase-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 six equivalent C(1) atoms to form edge-sharing TiC6 octahedra. In the second Ti site, Ti(2) is bonded in a 3-coordinate geometry to three equivalent Al(1) and three equivalent C(1) atoms. In the third Ti site, Ti(3) is bonded in a 3-coordinate geometry to three equivalent Al(1) and three equivalent C(2) atoms. Al(1) is bonded to three equivalent Ti(2), three equivalent Ti(3), and six equivalent Al(1) atoms to form distorted AlTi6Al6 cuboctahedra that share corners with six equivalent Al(1)Ti6Al6 cuboctahedra, corners with three equivalent C(1)Ti6 octahedra, corners with three equivalent C(2)Ti6 octahedra, edges with six equivalent Al(1)Ti6Al6 cuboctahedra, edges with three equivalent C(1)Ti6 octahedra, edges with three equivalent C(2)Ti6 octahedra, and faces with six equivalent Al(1)Ti6Al6 cuboctahedra. The corner-sharing octahedral tilt angles range from 19-22°. There are two 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 Al(1)Ti6Al6 cuboctahedra, corners with three equivalent C(1)Ti6 octahedra, edges with three equivalent Al(1)Ti6Al6 cuboctahedra, and edges with nine equivalent C(1)Ti6 octahedra. The corner-sharing octahedra are not tilted. In the second C site, C(2) is bonded to six equivalent Ti(3) atoms to form CTi6 octahedra that share corners with six equivalent Al(1)Ti6Al6 cuboctahedra, edges with six equivalent Al(1)Ti6Al6 cuboctahedra, and edges with six equivalent C(2)Ti6 octahedra. is represented by the CIF card [CIF]
data_Ti5Al2C3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   16.303
_cell_length_b   16.303
_cell_length_c   16.303
_cell_angle_alpha   10.816
_cell_angle_beta   10.816
_cell_angle_gamma   10.816
_symmetry_Int_Tables_number   1
_cell_volume   132.549
_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  0.500  0.500  0.500  1.0
  Ti  Ti1  1  0.215  0.215  0.215  1.0
  Ti  Ti2  1  0.310  0.310  0.310  1.0
  Ti  Ti3  1  0.690  0.690  0.690  1.0
  Ti  Ti4  1  0.785  0.785  0.785  1.0
  Al  Al5  1  0.404  0.404  0.404  1.0
  Al  Al6  1  0.596  0.596  0.596  1.0
  C  C7  1  0.140  0.140  0.140  1.0
  C  C8  1  0.860  0.860  0.860  1.0
  C  C9  1  0.000  0.000  0.000  1.0
[/CIF]
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The material described by Ti5Al2C3 is H-Phase-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 six equivalent C(1) atoms to form edge-sharing TiC6 octahedra. In the second Ti site, Ti(2) is bonded in a 3-coordinate geometry to three equivalent Al(1) and three equivalent C(1) atoms. In the third Ti site, Ti(3) is bonded in a 3-coordinate geometry to three equivalent Al(1) and three equivalent C(2) atoms. Al(1) is bonded to three equivalent Ti(2), three equivalent Ti(3), and six equivalent Al(1) atoms to form distorted AlTi6Al6 cuboctahedra that share corners with six equivalent Al(1)Ti6Al6 cuboctahedra, corners with three equivalent C(1)Ti6 octahedra, corners with three equivalent C(2)Ti6 octahedra, edges with six equivalent Al(1)Ti6Al6 cuboctahedra, edges with three equivalent C(1)Ti6 octahedra, edges with three equivalent C(2)Ti6 octahedra, and faces with six equivalent Al(1)Ti6Al6 cuboctahedra. The corner-sharing octahedral tilt angles range from 19-22°. There are two 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 Al(1)Ti6Al6 cuboctahedra, corners with three equivalent C(1)Ti6 octahedra, edges with three equivalent Al(1)Ti6Al6 cuboctahedra, and edges with nine equivalent C(1)Ti6 octahedra. The corner-sharing octahedra are not tilted. In the second C site, C(2) is bonded to six equivalent Ti(3) atoms to form CTi6 octahedra that share corners with six equivalent Al(1)Ti6Al6 cuboctahedra, edges with six equivalent Al(1)Ti6Al6 cuboctahedra, and edges with six equivalent C(2)Ti6 octahedra. is represented by the CIF card [CIF]
data_Ti5Al2C3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   16.303
_cell_length_b   16.303
_cell_length_c   16.303
_cell_angle_alpha   10.816
_cell_angle_beta   10.816
_cell_angle_gamma   10.816
_symmetry_Int_Tables_number   1
_cell_volume   132.549
_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  0.500  0.500  0.500  1.0
  Ti  Ti1  1  0.215  0.215  0.215  1.0
  Ti  Ti2  1  0.310  0.310  0.310  1.0
  Ti  Ti3  1  0.690  0.690  0.690  1.0
  Ti  Ti4  1  0.785  0.785  0.785  1.0
  Al  Al5  1  0.404  0.404  0.404  1.0
  Al  Al6  1  0.596  0.596  0.596  1.0
  C  C7  1  0.140  0.140  0.140  1.0
  C  C8  1  0.860  0.860  0.860  1.0
  C  C9  1  0.000  0.000  0.000  1.0
[/CIF]
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