The material described by Ti8C5 crystallizes in the trigonal R-3m space group. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a rectangular see-saw-like geometry to one C(2), one C(3), and two equivalent C(1) atoms. In the second Ti site, Ti(2) is bonded in a distorted T-shaped geometry to three equivalent C(1) atoms. There are three inequivalent C sites. In the first C site, C(1) is bonded to two equivalent Ti(2) and four equivalent Ti(1) atoms to form edge-sharing CTi6 octahedra. In the second C site, C(2) is bonded to six equivalent Ti(1) atoms to form a mixture of edge and corner-sharing CTi6 octahedra. The corner-sharing octahedral tilt angles are 4°. In the third C site, C(3) is bonded to six equivalent Ti(1) atoms to form a mixture of edge and corner-sharing CTi6 octahedra. The corner-sharing octahedral tilt angles are 4°. is represented by the CIF file [CIF]
data_Ti8C5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.082
_cell_length_b   6.082
_cell_length_c   6.082
_cell_angle_alpha   60.508
_cell_angle_beta   60.508
_cell_angle_gamma   60.508
_symmetry_Int_Tables_number   1
_cell_volume   160.890
_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  0.250  0.763  0.250  1.0
  Ti  Ti1  1  0.250  0.250  0.763  1.0
  Ti  Ti2  1  0.763  0.250  0.250  1.0
  Ti  Ti3  1  0.237  0.750  0.750  1.0
  Ti  Ti4  1  0.750  0.237  0.750  1.0
  Ti  Ti5  1  0.750  0.750  0.237  1.0
  Ti  Ti6  1  0.245  0.245  0.245  1.0
  Ti  Ti7  1  0.755  0.755  0.755  1.0
  C  C8  1  0.000  0.000  0.500  1.0
  C  C9  1  0.500  0.000  0.000  1.0
  C  C10  1  0.000  0.500  0.000  1.0
  C  C11  1  0.500  0.500  0.500  1.0
  C  C12  1  0.000  0.000  0.000  1.0
[/CIF]
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The material described by Ti8C5 crystallizes in the trigonal R-3m space group. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a rectangular see-saw-like geometry to one C(2), one C(3), and two equivalent C(1) atoms. In the second Ti site, Ti(2) is bonded in a distorted T-shaped geometry to three equivalent C(1) atoms. There are three inequivalent C sites. In the first C site, C(1) is bonded to two equivalent Ti(2) and four equivalent Ti(1) atoms to form edge-sharing CTi6 octahedra. In the second C site, C(2) is bonded to six equivalent Ti(1) atoms to form a mixture of edge and corner-sharing CTi6 octahedra. The corner-sharing octahedral tilt angles are 4°. In the third C site, C(3) is bonded to six equivalent Ti(1) atoms to form a mixture of edge and corner-sharing CTi6 octahedra. The corner-sharing octahedral tilt angles are 4°. is represented by the CIF file [CIF]
data_Ti8C5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.082
_cell_length_b   6.082
_cell_length_c   6.082
_cell_angle_alpha   60.508
_cell_angle_beta   60.508
_cell_angle_gamma   60.508
_symmetry_Int_Tables_number   1
_cell_volume   160.890
_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  0.250  0.763  0.250  1.0
  Ti  Ti1  1  0.250  0.250  0.763  1.0
  Ti  Ti2  1  0.763  0.250  0.250  1.0
  Ti  Ti3  1  0.237  0.750  0.750  1.0
  Ti  Ti4  1  0.750  0.237  0.750  1.0
  Ti  Ti5  1  0.750  0.750  0.237  1.0
  Ti  Ti6  1  0.245  0.245  0.245  1.0
  Ti  Ti7  1  0.755  0.755  0.755  1.0
  C  C8  1  0.000  0.000  0.500  1.0
  C  C9  1  0.500  0.000  0.000  1.0
  C  C10  1  0.000  0.500  0.000  1.0
  C  C11  1  0.500  0.500  0.500  1.0
  C  C12  1  0.000  0.000  0.000  1.0
[/CIF]
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