The material structure described by Ti3SiC2 is MAX Phase-like structured and crystallizes in the hexagonal P6_3/mmc space group. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a 3-coordinate geometry to three equivalent Si(1) and three equivalent C(1) atoms. In the second Ti site, Ti(2) is bonded to six equivalent C(1) atoms to form edge-sharing TiC6 octahedra. Si(1) is bonded in a 6-coordinate geometry to six equivalent Ti(1) atoms. C(1) is bonded to three equivalent Ti(1) and three equivalent Ti(2) atoms to form a mixture of corner and edge-sharing CTi6 octahedra. The corner-sharing octahedra are not tilted. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ti3SiC2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.070
_cell_length_b   3.070
_cell_length_c   17.693
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   144.368
_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  0.365  1.0
  Ti  Ti1  1  0.333  0.667  0.865  1.0
  Ti  Ti2  1  0.333  0.667  0.635  1.0
  Ti  Ti3  1  0.667  0.333  0.135  1.0
  Ti  Ti4  1  0.000  0.000  0.500  1.0
  Ti  Ti5  1  0.000  0.000  0.000  1.0
  Si  Si6  1  0.000  0.000  0.750  1.0
  Si  Si7  1  0.000  0.000  0.250  1.0
  C  C8  1  0.333  0.667  0.428  1.0
  C  C9  1  0.667  0.333  0.928  1.0
  C  C10  1  0.333  0.667  0.072  1.0
  C  C11  1  0.667  0.333  0.572  1.0
[/CIF]
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The material structure described by Ti3SiC2 is MAX Phase-like structured and crystallizes in the hexagonal P6_3/mmc space group. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a 3-coordinate geometry to three equivalent Si(1) and three equivalent C(1) atoms. In the second Ti site, Ti(2) is bonded to six equivalent C(1) atoms to form edge-sharing TiC6 octahedra. Si(1) is bonded in a 6-coordinate geometry to six equivalent Ti(1) atoms. C(1) is bonded to three equivalent Ti(1) and three equivalent Ti(2) atoms to form a mixture of corner and edge-sharing CTi6 octahedra. The corner-sharing octahedra are not tilted. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ti3SiC2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.070
_cell_length_b   3.070
_cell_length_c   17.693
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   144.368
_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  0.365  1.0
  Ti  Ti1  1  0.333  0.667  0.865  1.0
  Ti  Ti2  1  0.333  0.667  0.635  1.0
  Ti  Ti3  1  0.667  0.333  0.135  1.0
  Ti  Ti4  1  0.000  0.000  0.500  1.0
  Ti  Ti5  1  0.000  0.000  0.000  1.0
  Si  Si6  1  0.000  0.000  0.750  1.0
  Si  Si7  1  0.000  0.000  0.250  1.0
  C  C8  1  0.333  0.667  0.428  1.0
  C  C9  1  0.667  0.333  0.928  1.0
  C  C10  1  0.333  0.667  0.072  1.0
  C  C11  1  0.667  0.333  0.572  1.0
[/CIF]
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