The material described by Ta5Ga3B crystallizes in the hexagonal P6_3/mcm space group. There are two inequivalent Ta sites. In the first Ta site, Ta(1) is bonded in a 7-coordinate geometry to five equivalent Ga(1) and two equivalent B(1) atoms. In the second Ta site, Ta(2) is bonded in a 8-coordinate geometry to two equivalent Ta(2) and six equivalent Ga(1) atoms. Ga(1) is bonded in a 9-coordinate geometry to four equivalent Ta(2) and five equivalent Ta(1) atoms. B(1) is bonded to six equivalent Ta(1) atoms to form face-sharing BTa6 octahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ta5Ga3B
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.738
_cell_length_b   7.738
_cell_length_c   5.309
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   275.280
_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
  Ta  Ta0  1  0.243  0.000  0.250  1.0
  Ta  Ta1  1  0.757  0.000  0.750  1.0
  Ta  Ta2  1  0.000  0.243  0.250  1.0
  Ta  Ta3  1  0.000  0.757  0.750  1.0
  Ta  Ta4  1  0.757  0.757  0.250  1.0
  Ta  Ta5  1  0.243  0.243  0.750  1.0
  Ta  Ta6  1  0.333  0.667  0.000  1.0
  Ta  Ta7  1  0.667  0.333  0.000  1.0
  Ta  Ta8  1  0.667  0.333  0.500  1.0
  Ta  Ta9  1  0.333  0.667  0.500  1.0
  Ga  Ga10  1  0.598  0.000  0.250  1.0
  Ga  Ga11  1  0.402  0.000  0.750  1.0
  Ga  Ga12  1  0.000  0.598  0.250  1.0
  Ga  Ga13  1  0.000  0.402  0.750  1.0
  Ga  Ga14  1  0.402  0.402  0.250  1.0
  Ga  Ga15  1  0.598  0.598  0.750  1.0
  B  B16  1  0.000  0.000  0.000  1.0
  B  B17  1  0.000  0.000  0.500  1.0
[/CIF]
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The material described by Ta5Ga3B crystallizes in the hexagonal P6_3/mcm space group. There are two inequivalent Ta sites. In the first Ta site, Ta(1) is bonded in a 7-coordinate geometry to five equivalent Ga(1) and two equivalent B(1) atoms. In the second Ta site, Ta(2) is bonded in a 8-coordinate geometry to two equivalent Ta(2) and six equivalent Ga(1) atoms. Ga(1) is bonded in a 9-coordinate geometry to four equivalent Ta(2) and five equivalent Ta(1) atoms. B(1) is bonded to six equivalent Ta(1) atoms to form face-sharing BTa6 octahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ta5Ga3B
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.738
_cell_length_b   7.738
_cell_length_c   5.309
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   275.280
_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
  Ta  Ta0  1  0.243  0.000  0.250  1.0
  Ta  Ta1  1  0.757  0.000  0.750  1.0
  Ta  Ta2  1  0.000  0.243  0.250  1.0
  Ta  Ta3  1  0.000  0.757  0.750  1.0
  Ta  Ta4  1  0.757  0.757  0.250  1.0
  Ta  Ta5  1  0.243  0.243  0.750  1.0
  Ta  Ta6  1  0.333  0.667  0.000  1.0
  Ta  Ta7  1  0.667  0.333  0.000  1.0
  Ta  Ta8  1  0.667  0.333  0.500  1.0
  Ta  Ta9  1  0.333  0.667  0.500  1.0
  Ga  Ga10  1  0.598  0.000  0.250  1.0
  Ga  Ga11  1  0.402  0.000  0.750  1.0
  Ga  Ga12  1  0.000  0.598  0.250  1.0
  Ga  Ga13  1  0.000  0.402  0.750  1.0
  Ga  Ga14  1  0.402  0.402  0.250  1.0
  Ga  Ga15  1  0.598  0.598  0.750  1.0
  B  B16  1  0.000  0.000  0.000  1.0
  B  B17  1  0.000  0.000  0.500  1.0
[/CIF]
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