The material structure described by Ti5Ga4 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 Ga(2) atoms. In the second Ti site, Ti(2) is bonded in a 7-coordinate geometry to two equivalent Ga(1) and five equivalent Ga(2) atoms. There are two inequivalent Ga sites. In the first Ga site, Ga(1) is bonded to six equivalent Ti(2) atoms to form distorted face-sharing GaTi6 octahedra. In the second Ga site, Ga(2) is bonded in a 9-coordinate geometry to four equivalent Ti(1) and five equivalent Ti(2) atoms. is represented by the CIF card [CIF]
data_Ti5Ga4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.834
_cell_length_b   7.834
_cell_length_c   5.420
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   288.070
_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  0.333  0.667  0.000  1.0
  Ti  Ti1  1  0.667  0.333  0.500  1.0
  Ti  Ti2  1  0.667  0.333  0.000  1.0
  Ti  Ti3  1  0.333  0.667  0.500  1.0
  Ti  Ti4  1  0.280  0.000  0.250  1.0
  Ti  Ti5  1  0.280  0.280  0.750  1.0
  Ti  Ti6  1  0.000  0.720  0.750  1.0
  Ti  Ti7  1  0.000  0.280  0.250  1.0
  Ti  Ti8  1  0.720  0.720  0.250  1.0
  Ti  Ti9  1  0.720  0.000  0.750  1.0
  Ga  Ga10  1  0.000  0.000  0.000  1.0
  Ga  Ga11  1  0.000  0.000  0.500  1.0
  Ga  Ga12  1  0.620  0.000  0.250  1.0
  Ga  Ga13  1  0.620  0.620  0.750  1.0
  Ga  Ga14  1  0.000  0.380  0.750  1.0
  Ga  Ga15  1  0.000  0.620  0.250  1.0
  Ga  Ga16  1  0.380  0.380  0.250  1.0
  Ga  Ga17  1  0.380  0.000  0.750  1.0
[/CIF]
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The material structure described by Ti5Ga4 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 Ga(2) atoms. In the second Ti site, Ti(2) is bonded in a 7-coordinate geometry to two equivalent Ga(1) and five equivalent Ga(2) atoms. There are two inequivalent Ga sites. In the first Ga site, Ga(1) is bonded to six equivalent Ti(2) atoms to form distorted face-sharing GaTi6 octahedra. In the second Ga site, Ga(2) is bonded in a 9-coordinate geometry to four equivalent Ti(1) and five equivalent Ti(2) atoms. is represented by the CIF card [CIF]
data_Ti5Ga4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.834
_cell_length_b   7.834
_cell_length_c   5.420
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   288.070
_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  0.333  0.667  0.000  1.0
  Ti  Ti1  1  0.667  0.333  0.500  1.0
  Ti  Ti2  1  0.667  0.333  0.000  1.0
  Ti  Ti3  1  0.333  0.667  0.500  1.0
  Ti  Ti4  1  0.280  0.000  0.250  1.0
  Ti  Ti5  1  0.280  0.280  0.750  1.0
  Ti  Ti6  1  0.000  0.720  0.750  1.0
  Ti  Ti7  1  0.000  0.280  0.250  1.0
  Ti  Ti8  1  0.720  0.720  0.250  1.0
  Ti  Ti9  1  0.720  0.000  0.750  1.0
  Ga  Ga10  1  0.000  0.000  0.000  1.0
  Ga  Ga11  1  0.000  0.000  0.500  1.0
  Ga  Ga12  1  0.620  0.000  0.250  1.0
  Ga  Ga13  1  0.620  0.620  0.750  1.0
  Ga  Ga14  1  0.000  0.380  0.750  1.0
  Ga  Ga15  1  0.000  0.620  0.250  1.0
  Ga  Ga16  1  0.380  0.380  0.250  1.0
  Ga  Ga17  1  0.380  0.000  0.750  1.0
[/CIF]
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