The crystal structure described by Hf2GaSb3 crystallizes in the tetragonal P-4m2 space group. Hf(1) is bonded in a 9-coordinate geometry to two equivalent Ga(1), two equivalent Sb(2), and five equivalent Sb(1) atoms. Ga(1) is bonded to four equivalent Hf(1) and four equivalent Sb(2) atoms to form distorted GaHf4Sb4 hexagonal bipyramids that share corners with four equivalent Ga(1)Hf4Sb4 hexagonal bipyramids, edges with four equivalent Sb(2)Hf4Ga4 hexagonal bipyramids, and faces with four equivalent Ga(1)Hf4Sb4 hexagonal bipyramids. There are two inequivalent Sb sites. In the first Sb site, Sb(1) is bonded in a 5-coordinate geometry to five equivalent Hf(1) atoms. In the second Sb site, Sb(2) is bonded to four equivalent Hf(1) and four equivalent Ga(1) atoms to form distorted SbHf4Ga4 hexagonal bipyramids that share corners with four equivalent Sb(2)Hf4Ga4 hexagonal bipyramids, edges with four equivalent Ga(1)Hf4Sb4 hexagonal bipyramids, and faces with four equivalent Sb(2)Hf4Ga4 hexagonal bipyramids. is represented by the CIF file [CIF]
data_Hf2GaSb3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.908
_cell_length_b   3.908
_cell_length_c   8.680
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   132.540
_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  0.500  0.000  0.740  1.0
  Hf  Hf1  1  0.000  0.500  0.260  1.0
  Ga  Ga2  1  0.500  0.500  0.000  1.0
  Sb  Sb3  1  0.500  0.000  0.384  1.0
  Sb  Sb4  1  0.000  0.500  0.616  1.0
  Sb  Sb5  1  0.000  0.000  0.000  1.0
[/CIF]
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The crystal structure described by Hf2GaSb3 crystallizes in the tetragonal P-4m2 space group. Hf(1) is bonded in a 9-coordinate geometry to two equivalent Ga(1), two equivalent Sb(2), and five equivalent Sb(1) atoms. Ga(1) is bonded to four equivalent Hf(1) and four equivalent Sb(2) atoms to form distorted GaHf4Sb4 hexagonal bipyramids that share corners with four equivalent Ga(1)Hf4Sb4 hexagonal bipyramids, edges with four equivalent Sb(2)Hf4Ga4 hexagonal bipyramids, and faces with four equivalent Ga(1)Hf4Sb4 hexagonal bipyramids. There are two inequivalent Sb sites. In the first Sb site, Sb(1) is bonded in a 5-coordinate geometry to five equivalent Hf(1) atoms. In the second Sb site, Sb(2) is bonded to four equivalent Hf(1) and four equivalent Ga(1) atoms to form distorted SbHf4Ga4 hexagonal bipyramids that share corners with four equivalent Sb(2)Hf4Ga4 hexagonal bipyramids, edges with four equivalent Ga(1)Hf4Sb4 hexagonal bipyramids, and faces with four equivalent Sb(2)Hf4Ga4 hexagonal bipyramids. is represented by the CIF file [CIF]
data_Hf2GaSb3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.908
_cell_length_b   3.908
_cell_length_c   8.680
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   132.540
_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  0.500  0.000  0.740  1.0
  Hf  Hf1  1  0.000  0.500  0.260  1.0
  Ga  Ga2  1  0.500  0.500  0.000  1.0
  Sb  Sb3  1  0.500  0.000  0.384  1.0
  Sb  Sb4  1  0.000  0.500  0.616  1.0
  Sb  Sb5  1  0.000  0.000  0.000  1.0
[/CIF]
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