The crystal structure described by Ti2GaN is H-Phase structured and crystallizes in the hexagonal P6_3/mmc space group. Ti(1) is bonded in a 3-coordinate geometry to three equivalent Ga(1) and three equivalent N(1) atoms. Ga(1) is bonded to six equivalent Ti(1) atoms to form distorted GaTi6 cuboctahedra that share corners with six equivalent N(1)Ti6 octahedra, edges with six equivalent Ga(1)Ti6 cuboctahedra, and edges with six equivalent N(1)Ti6 octahedra. The corner-sharing octahedral tilt angles are 18°. N(1) is bonded to six equivalent Ti(1) atoms to form NTi6 octahedra that share corners with six equivalent Ga(1)Ti6 cuboctahedra, edges with six equivalent Ga(1)Ti6 cuboctahedra, and edges with six equivalent N(1)Ti6 octahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ti2GaN
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.001
_cell_length_b   3.001
_cell_length_c   13.270
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   103.489
_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  0.413  1.0
  Ti  Ti1  1  0.333  0.667  0.587  1.0
  Ti  Ti2  1  0.333  0.667  0.913  1.0
  Ti  Ti3  1  0.667  0.333  0.087  1.0
  Ga  Ga4  1  0.667  0.333  0.750  1.0
  Ga  Ga5  1  0.333  0.667  0.250  1.0
  N  N6  1  0.000  0.000  0.000  1.0
  N  N7  1  0.000  0.000  0.500  1.0
[/CIF]
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The crystal structure described by Ti2GaN is H-Phase structured and crystallizes in the hexagonal P6_3/mmc space group. Ti(1) is bonded in a 3-coordinate geometry to three equivalent Ga(1) and three equivalent N(1) atoms. Ga(1) is bonded to six equivalent Ti(1) atoms to form distorted GaTi6 cuboctahedra that share corners with six equivalent N(1)Ti6 octahedra, edges with six equivalent Ga(1)Ti6 cuboctahedra, and edges with six equivalent N(1)Ti6 octahedra. The corner-sharing octahedral tilt angles are 18°. N(1) is bonded to six equivalent Ti(1) atoms to form NTi6 octahedra that share corners with six equivalent Ga(1)Ti6 cuboctahedra, edges with six equivalent Ga(1)Ti6 cuboctahedra, and edges with six equivalent N(1)Ti6 octahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ti2GaN
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.001
_cell_length_b   3.001
_cell_length_c   13.270
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   103.489
_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  0.413  1.0
  Ti  Ti1  1  0.333  0.667  0.587  1.0
  Ti  Ti2  1  0.333  0.667  0.913  1.0
  Ti  Ti3  1  0.667  0.333  0.087  1.0
  Ga  Ga4  1  0.667  0.333  0.750  1.0
  Ga  Ga5  1  0.333  0.667  0.250  1.0
  N  N6  1  0.000  0.000  0.000  1.0
  N  N7  1  0.000  0.000  0.500  1.0
[/CIF]
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