The material structure described by Ta5BGe3 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 6-coordinate geometry to six equivalent Ge(1) atoms. In the second Ta site, Ta(2) is bonded in a 7-coordinate geometry to two equivalent B(1) and five equivalent Ge(1) atoms. B(1) is bonded to six equivalent Ta(2) atoms to form face-sharing BTa6 octahedra. Ge(1) is bonded in a 9-coordinate geometry to four equivalent Ta(1) and five equivalent Ta(2) atoms. is represented by the CIF card [CIF]
data_Ta5Ge3B
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.686
_cell_length_b   7.686
_cell_length_c   5.340
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   273.213
_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  0.667  0.333  0.500  1.0
  Ta  Ta1  1  0.333  0.667  0.500  1.0
  Ta  Ta2  1  0.333  0.667  0.000  1.0
  Ta  Ta3  1  0.667  0.333  0.000  1.0
  Ta  Ta4  1  0.756  0.756  0.250  1.0
  Ta  Ta5  1  0.244  0.000  0.250  1.0
  Ta  Ta6  1  0.000  0.244  0.250  1.0
  Ta  Ta7  1  0.244  0.244  0.750  1.0
  Ta  Ta8  1  0.756  0.000  0.750  1.0
  Ta  Ta9  1  0.000  0.756  0.750  1.0
  Ge  Ge10  1  0.401  0.401  0.250  1.0
  Ge  Ge11  1  0.599  0.000  0.250  1.0
  Ge  Ge12  1  0.000  0.599  0.250  1.0
  Ge  Ge13  1  0.599  0.599  0.750  1.0
  Ge  Ge14  1  0.401  0.000  0.750  1.0
  Ge  Ge15  1  0.000  0.401  0.750  1.0
  B  B16  1  0.000  0.000  0.500  1.0
  B  B17  1  0.000  0.000  0.000  1.0
[/CIF]
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The material structure described by Ta5BGe3 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 6-coordinate geometry to six equivalent Ge(1) atoms. In the second Ta site, Ta(2) is bonded in a 7-coordinate geometry to two equivalent B(1) and five equivalent Ge(1) atoms. B(1) is bonded to six equivalent Ta(2) atoms to form face-sharing BTa6 octahedra. Ge(1) is bonded in a 9-coordinate geometry to four equivalent Ta(1) and five equivalent Ta(2) atoms. is represented by the CIF card [CIF]
data_Ta5Ge3B
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.686
_cell_length_b   7.686
_cell_length_c   5.340
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   273.213
_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  0.667  0.333  0.500  1.0
  Ta  Ta1  1  0.333  0.667  0.500  1.0
  Ta  Ta2  1  0.333  0.667  0.000  1.0
  Ta  Ta3  1  0.667  0.333  0.000  1.0
  Ta  Ta4  1  0.756  0.756  0.250  1.0
  Ta  Ta5  1  0.244  0.000  0.250  1.0
  Ta  Ta6  1  0.000  0.244  0.250  1.0
  Ta  Ta7  1  0.244  0.244  0.750  1.0
  Ta  Ta8  1  0.756  0.000  0.750  1.0
  Ta  Ta9  1  0.000  0.756  0.750  1.0
  Ge  Ge10  1  0.401  0.401  0.250  1.0
  Ge  Ge11  1  0.599  0.000  0.250  1.0
  Ge  Ge12  1  0.000  0.599  0.250  1.0
  Ge  Ge13  1  0.599  0.599  0.750  1.0
  Ge  Ge14  1  0.401  0.000  0.750  1.0
  Ge  Ge15  1  0.000  0.401  0.750  1.0
  B  B16  1  0.000  0.000  0.500  1.0
  B  B17  1  0.000  0.000  0.000  1.0
[/CIF]
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