The material structure described by HfTa5B4 crystallizes in the tetragonal P4/m space group. Hf(1) is bonded in a distorted square co-planar geometry to four equivalent B(1) atoms. There are two inequivalent Ta sites. In the first Ta site, Ta(1) is bonded in a 6-coordinate geometry to six equivalent B(1) atoms. In the second Ta site, Ta(2) is bonded in a square co-planar geometry to four equivalent B(1) atoms. B(1) is bonded in a 9-coordinate geometry to one Hf(1), one Ta(2), six equivalent Ta(1), and one B(1) atom. is represented by the CIF file [CIF]
data_HfTa5B4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.315
_cell_length_b   6.261
_cell_length_c   6.261
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   129.948
_cell_formula_units_Z   1
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
  Hf  Hf0  1  0.000  0.500  0.500  1.0
  Ta  Ta1  1  0.500  0.173  0.679  1.0
  Ta  Ta2  1  0.500  0.827  0.321  1.0
  Ta  Ta3  1  0.500  0.321  0.173  1.0
  Ta  Ta4  1  0.500  0.679  0.827  1.0
  Ta  Ta5  1  0.000  0.000  0.000  1.0
  B  B6  1  0.000  0.607  0.105  1.0
  B  B7  1  0.000  0.393  0.895  1.0
  B  B8  1  0.000  0.895  0.607  1.0
  B  B9  1  0.000  0.105  0.393  1.0
[/CIF]
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The material structure described by HfTa5B4 crystallizes in the tetragonal P4/m space group. Hf(1) is bonded in a distorted square co-planar geometry to four equivalent B(1) atoms. There are two inequivalent Ta sites. In the first Ta site, Ta(1) is bonded in a 6-coordinate geometry to six equivalent B(1) atoms. In the second Ta site, Ta(2) is bonded in a square co-planar geometry to four equivalent B(1) atoms. B(1) is bonded in a 9-coordinate geometry to one Hf(1), one Ta(2), six equivalent Ta(1), and one B(1) atom. is represented by the CIF file [CIF]
data_HfTa5B4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.315
_cell_length_b   6.261
_cell_length_c   6.261
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   129.948
_cell_formula_units_Z   1
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
  Hf  Hf0  1  0.000  0.500  0.500  1.0
  Ta  Ta1  1  0.500  0.173  0.679  1.0
  Ta  Ta2  1  0.500  0.827  0.321  1.0
  Ta  Ta3  1  0.500  0.321  0.173  1.0
  Ta  Ta4  1  0.500  0.679  0.827  1.0
  Ta  Ta5  1  0.000  0.000  0.000  1.0
  B  B6  1  0.000  0.607  0.105  1.0
  B  B7  1  0.000  0.393  0.895  1.0
  B  B8  1  0.000  0.895  0.607  1.0
  B  B9  1  0.000  0.105  0.393  1.0
[/CIF]
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