The material structure described by Ti4GaC3 is MAX Phase 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 Ga(1) and three equivalent C(2) atoms. In the second Ti site, Ti(2) is bonded to three equivalent C(1) and three equivalent C(2) atoms to form a mixture of corner and edge-sharing TiC6 octahedra. The corner-sharing octahedra are not tilted. Ga(1) is bonded in a 6-coordinate geometry to six equivalent Ti(1) atoms. There are two inequivalent C sites. In the first C site, C(1) is bonded to six equivalent Ti(2) atoms to form a mixture of corner and edge-sharing CTi6 octahedra. The corner-sharing octahedral tilt angles are 3°. In the second C site, C(2) 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 octahedral tilt angles are 3°. is represented by the CIF card [CIF]
data_Ti4GaC3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.083
_cell_length_b   3.083
_cell_length_c   23.194
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   190.946
_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  0.000  0.345  1.0
  Ti  Ti1  1  0.000  0.000  0.655  1.0
  Ti  Ti2  1  0.000  0.000  0.845  1.0
  Ti  Ti3  1  0.000  0.000  0.155  1.0
  Ti  Ti4  1  0.333  0.667  0.448  1.0
  Ti  Ti5  1  0.667  0.333  0.552  1.0
  Ti  Ti6  1  0.667  0.333  0.948  1.0
  Ti  Ti7  1  0.333  0.667  0.052  1.0
  Ga  Ga8  1  0.333  0.667  0.250  1.0
  Ga  Ga9  1  0.667  0.333  0.750  1.0
  C  C10  1  0.000  0.000  0.500  1.0
  C  C11  1  0.000  0.000  0.000  1.0
  C  C12  1  0.667  0.333  0.390  1.0
  C  C13  1  0.333  0.667  0.610  1.0
  C  C14  1  0.333  0.667  0.890  1.0
  C  C15  1  0.667  0.333  0.110  1.0
[/CIF]
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The material structure described by Ti4GaC3 is MAX Phase 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 Ga(1) and three equivalent C(2) atoms. In the second Ti site, Ti(2) is bonded to three equivalent C(1) and three equivalent C(2) atoms to form a mixture of corner and edge-sharing TiC6 octahedra. The corner-sharing octahedra are not tilted. Ga(1) is bonded in a 6-coordinate geometry to six equivalent Ti(1) atoms. There are two inequivalent C sites. In the first C site, C(1) is bonded to six equivalent Ti(2) atoms to form a mixture of corner and edge-sharing CTi6 octahedra. The corner-sharing octahedral tilt angles are 3°. In the second C site, C(2) 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 octahedral tilt angles are 3°. is represented by the CIF card [CIF]
data_Ti4GaC3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.083
_cell_length_b   3.083
_cell_length_c   23.194
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   190.946
_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  0.000  0.345  1.0
  Ti  Ti1  1  0.000  0.000  0.655  1.0
  Ti  Ti2  1  0.000  0.000  0.845  1.0
  Ti  Ti3  1  0.000  0.000  0.155  1.0
  Ti  Ti4  1  0.333  0.667  0.448  1.0
  Ti  Ti5  1  0.667  0.333  0.552  1.0
  Ti  Ti6  1  0.667  0.333  0.948  1.0
  Ti  Ti7  1  0.333  0.667  0.052  1.0
  Ga  Ga8  1  0.333  0.667  0.250  1.0
  Ga  Ga9  1  0.667  0.333  0.750  1.0
  C  C10  1  0.000  0.000  0.500  1.0
  C  C11  1  0.000  0.000  0.000  1.0
  C  C12  1  0.667  0.333  0.390  1.0
  C  C13  1  0.333  0.667  0.610  1.0
  C  C14  1  0.333  0.667  0.890  1.0
  C  C15  1  0.667  0.333  0.110  1.0
[/CIF]
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