The crystal structure described by Ti3SnC2 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 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 Sn(1) and three equivalent C(1) atoms. Sn(1) is bonded to six equivalent Ti(2) atoms to form distorted SnTi6 cuboctahedra that share corners with six equivalent C(1)Ti6 octahedra, edges with six equivalent Sn(1)Ti6 cuboctahedra, and edges with six equivalent C(1)Ti6 octahedra. The corner-sharing octahedral tilt angles are 22°. 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 Sn(1)Ti6 cuboctahedra, corners with three equivalent C(1)Ti6 octahedra, edges with three equivalent Sn(1)Ti6 cuboctahedra, and edges with nine equivalent C(1)Ti6 octahedra. The corner-sharing octahedra are not tilted. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ti3SnC2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.140
_cell_length_b   3.140
_cell_length_c   18.683
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   159.503
_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  1.000  1.000  0.000  1.0
  Ti  Ti1  1  0.333  0.667  0.125  1.0
  Ti  Ti2  1  0.333  0.667  0.375  1.0
  Ti  Ti3  1  0.000  1.000  0.500  1.0
  Ti  Ti4  1  0.667  0.333  0.625  1.0
  Ti  Ti5  1  0.667  0.333  0.875  1.0
  Sn  Sn6  1  0.000  0.000  0.250  1.0
  Sn  Sn7  1  0.000  1.000  0.750  1.0
  C  C8  1  0.333  0.667  0.932  1.0
  C  C9  1  0.667  0.333  0.068  1.0
  C  C10  1  0.667  0.333  0.432  1.0
  C  C11  1  0.333  0.667  0.568  1.0
[/CIF]
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The crystal structure described by Ti3SnC2 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 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 Sn(1) and three equivalent C(1) atoms. Sn(1) is bonded to six equivalent Ti(2) atoms to form distorted SnTi6 cuboctahedra that share corners with six equivalent C(1)Ti6 octahedra, edges with six equivalent Sn(1)Ti6 cuboctahedra, and edges with six equivalent C(1)Ti6 octahedra. The corner-sharing octahedral tilt angles are 22°. 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 Sn(1)Ti6 cuboctahedra, corners with three equivalent C(1)Ti6 octahedra, edges with three equivalent Sn(1)Ti6 cuboctahedra, and edges with nine equivalent C(1)Ti6 octahedra. The corner-sharing octahedra are not tilted. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ti3SnC2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.140
_cell_length_b   3.140
_cell_length_c   18.683
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   159.503
_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  1.000  1.000  0.000  1.0
  Ti  Ti1  1  0.333  0.667  0.125  1.0
  Ti  Ti2  1  0.333  0.667  0.375  1.0
  Ti  Ti3  1  0.000  1.000  0.500  1.0
  Ti  Ti4  1  0.667  0.333  0.625  1.0
  Ti  Ti5  1  0.667  0.333  0.875  1.0
  Sn  Sn6  1  0.000  0.000  0.250  1.0
  Sn  Sn7  1  0.000  1.000  0.750  1.0
  C  C8  1  0.333  0.667  0.932  1.0
  C  C9  1  0.667  0.333  0.068  1.0
  C  C10  1  0.667  0.333  0.432  1.0
  C  C11  1  0.333  0.667  0.568  1.0
[/CIF]
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