The compound described by Ti5Si3(C) crystallizes in the hexagonal P6_3/mcm space group. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a 8-coordinate geometry to two equivalent Ti(1) and six equivalent Si(1) atoms. In the second Ti site, Ti(2) is bonded in a 2-coordinate geometry to five equivalent Si(1) and two equivalent C(1) atoms. Si(1) is bonded in a 9-coordinate geometry to four equivalent Ti(1) and five equivalent Ti(2) atoms. C(1) is bonded to six equivalent Ti(2) atoms to form face-sharing CTi6 octahedra. is represented by the CIF card [CIF]
data_Ti5Si3C
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.156
_cell_length_b   7.454
_cell_length_c   7.454
_cell_angle_alpha   120.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   248.093
_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  0.000  0.667  0.333  1.0
  Ti  Ti1  1  0.000  0.333  0.667  1.0
  Ti  Ti2  1  0.500  0.333  0.667  1.0
  Ti  Ti3  1  0.500  0.667  0.333  1.0
  Ti  Ti4  1  0.750  0.768  0.768  1.0
  Ti  Ti5  1  0.250  0.232  0.232  1.0
  Ti  Ti6  1  0.750  0.000  0.232  1.0
  Ti  Ti7  1  0.250  0.000  0.768  1.0
  Ti  Ti8  1  0.750  0.232  0.000  1.0
  Ti  Ti9  1  0.250  0.768  0.000  1.0
  Si  Si10  1  0.750  0.406  0.406  1.0
  Si  Si11  1  0.250  0.594  0.594  1.0
  Si  Si12  1  0.750  0.000  0.594  1.0
  Si  Si13  1  0.250  0.000  0.406  1.0
  Si  Si14  1  0.750  0.594  0.000  1.0
  Si  Si15  1  0.250  0.406  0.000  1.0
  C  C16  1  0.000  0.000  0.000  1.0
  C  C17  1  0.500  0.000  0.000  1.0
[/CIF]
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The compound described by Ti5Si3(C) crystallizes in the hexagonal P6_3/mcm space group. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a 8-coordinate geometry to two equivalent Ti(1) and six equivalent Si(1) atoms. In the second Ti site, Ti(2) is bonded in a 2-coordinate geometry to five equivalent Si(1) and two equivalent C(1) atoms. Si(1) is bonded in a 9-coordinate geometry to four equivalent Ti(1) and five equivalent Ti(2) atoms. C(1) is bonded to six equivalent Ti(2) atoms to form face-sharing CTi6 octahedra. is represented by the CIF card [CIF]
data_Ti5Si3C
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.156
_cell_length_b   7.454
_cell_length_c   7.454
_cell_angle_alpha   120.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   248.093
_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  0.000  0.667  0.333  1.0
  Ti  Ti1  1  0.000  0.333  0.667  1.0
  Ti  Ti2  1  0.500  0.333  0.667  1.0
  Ti  Ti3  1  0.500  0.667  0.333  1.0
  Ti  Ti4  1  0.750  0.768  0.768  1.0
  Ti  Ti5  1  0.250  0.232  0.232  1.0
  Ti  Ti6  1  0.750  0.000  0.232  1.0
  Ti  Ti7  1  0.250  0.000  0.768  1.0
  Ti  Ti8  1  0.750  0.232  0.000  1.0
  Ti  Ti9  1  0.250  0.768  0.000  1.0
  Si  Si10  1  0.750  0.406  0.406  1.0
  Si  Si11  1  0.250  0.594  0.594  1.0
  Si  Si12  1  0.750  0.000  0.594  1.0
  Si  Si13  1  0.250  0.000  0.406  1.0
  Si  Si14  1  0.750  0.594  0.000  1.0
  Si  Si15  1  0.250  0.406  0.000  1.0
  C  C16  1  0.000  0.000  0.000  1.0
  C  C17  1  0.500  0.000  0.000  1.0
[/CIF]
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