The material described by Hf10VSb5 crystallizes in the tetragonal I422 space group. There are two inequivalent Hf sites. In the first Hf site, Hf(1) is bonded in a 6-coordinate geometry to one V(1), one Sb(2), and four equivalent Sb(1) atoms. In the second Hf site, Hf(2) is bonded in a 4-coordinate geometry to four equivalent Sb(1) atoms. V(1) is bonded in a distorted q6 geometry to eight equivalent Hf(1) and two equivalent Sb(2) atoms. There are two inequivalent Sb sites. In the first Sb site, Sb(1) is bonded in a 10-coordinate geometry to two equivalent Hf(2) and eight equivalent Hf(1) atoms. In the second Sb site, Sb(2) is bonded in a distorted q6 geometry to eight equivalent Hf(1) and two equivalent V(1) atoms. is represented by the CIF file [CIF]
data_Hf10VSb5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.577
_cell_length_b   8.259
_cell_length_c   8.259
_cell_angle_alpha   96.546
_cell_angle_beta   109.747
_cell_angle_gamma   70.253
_symmetry_Int_Tables_number   1
_cell_volume   336.966
_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  0.937  0.860  0.708  1.0
  Hf  Hf1  1  0.090  0.140  0.292  1.0
  Hf  Hf2  1  0.410  0.292  0.140  1.0
  Hf  Hf3  1  0.563  0.708  0.860  1.0
  Hf  Hf4  1  0.229  0.708  0.140  1.0
  Hf  Hf5  1  0.798  0.292  0.860  1.0
  Hf  Hf6  1  0.271  0.140  0.708  1.0
  Hf  Hf7  1  0.702  0.860  0.292  1.0
  Hf  Hf8  1  0.250  0.500  0.500  1.0
  Hf  Hf9  1  0.750  0.500  0.500  1.0
  V  V10  1  0.250  1.000  1.000  1.0
  Sb  Sb11  1  0.336  0.827  0.500  1.0
  Sb  Sb12  1  0.664  0.173  0.500  1.0
  Sb  Sb13  1  0.836  0.500  0.173  1.0
  Sb  Sb14  1  0.164  0.500  0.827  1.0
  Sb  Sb15  1  0.750  0.000  0.000  1.0
[/CIF]
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The material described by Hf10VSb5 crystallizes in the tetragonal I422 space group. There are two inequivalent Hf sites. In the first Hf site, Hf(1) is bonded in a 6-coordinate geometry to one V(1), one Sb(2), and four equivalent Sb(1) atoms. In the second Hf site, Hf(2) is bonded in a 4-coordinate geometry to four equivalent Sb(1) atoms. V(1) is bonded in a distorted q6 geometry to eight equivalent Hf(1) and two equivalent Sb(2) atoms. There are two inequivalent Sb sites. In the first Sb site, Sb(1) is bonded in a 10-coordinate geometry to two equivalent Hf(2) and eight equivalent Hf(1) atoms. In the second Sb site, Sb(2) is bonded in a distorted q6 geometry to eight equivalent Hf(1) and two equivalent V(1) atoms. is represented by the CIF file [CIF]
data_Hf10VSb5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.577
_cell_length_b   8.259
_cell_length_c   8.259
_cell_angle_alpha   96.546
_cell_angle_beta   109.747
_cell_angle_gamma   70.253
_symmetry_Int_Tables_number   1
_cell_volume   336.966
_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  0.937  0.860  0.708  1.0
  Hf  Hf1  1  0.090  0.140  0.292  1.0
  Hf  Hf2  1  0.410  0.292  0.140  1.0
  Hf  Hf3  1  0.563  0.708  0.860  1.0
  Hf  Hf4  1  0.229  0.708  0.140  1.0
  Hf  Hf5  1  0.798  0.292  0.860  1.0
  Hf  Hf6  1  0.271  0.140  0.708  1.0
  Hf  Hf7  1  0.702  0.860  0.292  1.0
  Hf  Hf8  1  0.250  0.500  0.500  1.0
  Hf  Hf9  1  0.750  0.500  0.500  1.0
  V  V10  1  0.250  1.000  1.000  1.0
  Sb  Sb11  1  0.336  0.827  0.500  1.0
  Sb  Sb12  1  0.664  0.173  0.500  1.0
  Sb  Sb13  1  0.836  0.500  0.173  1.0
  Sb  Sb14  1  0.164  0.500  0.827  1.0
  Sb  Sb15  1  0.750  0.000  0.000  1.0
[/CIF]
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