The compound described by U3HfSb5 crystallizes in the monoclinic C2/m space group. There are two inequivalent U sites. In the first U site, U(1) is bonded in a 9-coordinate geometry to one Sb(4), two equivalent Sb(1), two equivalent Sb(2), and four equivalent Sb(3) atoms. In the second U site, U(2) is bonded in a 9-coordinate geometry to two equivalent Sb(1), two equivalent Sb(2), two equivalent Sb(3), and three equivalent Sb(4) atoms. There are two inequivalent Hf sites. In the first Hf site, Hf(1) is bonded to two equivalent Sb(4) and four equivalent Sb(3) atoms to form face-sharing HfSb6 octahedra. In the second Hf site, Hf(2) is bonded to two equivalent Sb(4) and four equivalent Sb(3) atoms to form face-sharing HfSb6 octahedra. There are four inequivalent Sb sites. In the first Sb site, Sb(1) is bonded in a 8-coordinate geometry to two equivalent U(2), four equivalent U(1), and two equivalent Sb(2) atoms. In the second Sb site, Sb(2) is bonded in a 8-coordinate geometry to two equivalent U(2), four equivalent U(1), and two equivalent Sb(1) atoms. In the third Sb site, Sb(3) is bonded to one U(2), four equivalent U(1), one Hf(1), and one Hf(2) atom to form a mixture of distorted face, corner, and edge-sharing SbHf2U5 pentagonal bipyramids. In the fourth Sb site, Sb(4) is bonded to two equivalent U(1), three equivalent U(2), one Hf(1), and one Hf(2) atom to form a mixture of distorted face, corner, and edge-sharing SbHf2U5 pentagonal bipyramids. is represented by the CIF card [CIF]
data_HfU3Sb5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.325
_cell_length_b   9.325
_cell_length_c   6.257
_cell_angle_alpha   89.578
_cell_angle_beta   90.215
_cell_angle_gamma   119.996
_symmetry_Int_Tables_number   1
_cell_volume   471.163
_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
  Hf  Hf0  1  1.000  0.000  0.500  1.0
  Hf  Hf1  1  1.000  0.000  1.000  1.0
  U  U2  1  0.386  0.000  0.745  1.0
  U  U3  1  0.387  0.386  0.254  1.0
  U  U4  1  0.000  0.614  0.245  1.0
  U  U5  1  1.000  0.386  0.755  1.0
  U  U6  1  0.613  0.614  0.746  1.0
  U  U7  1  0.614  1.000  0.255  1.0
  Sb  Sb8  1  0.332  0.666  0.500  1.0
  Sb  Sb9  1  0.666  0.333  0.000  1.0
  Sb  Sb10  1  0.668  0.334  0.500  1.0
  Sb  Sb11  1  0.334  0.667  1.000  1.0
  Sb  Sb12  1  0.734  1.000  0.749  1.0
  Sb  Sb13  1  0.734  0.734  0.251  1.0
  Sb  Sb14  1  0.000  0.266  0.248  1.0
  Sb  Sb15  1  1.000  0.734  0.752  1.0
  Sb  Sb16  1  0.266  0.000  0.251  1.0
  Sb  Sb17  1  0.266  0.266  0.749  1.0
[/CIF]
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The compound described by U3HfSb5 crystallizes in the monoclinic C2/m space group. There are two inequivalent U sites. In the first U site, U(1) is bonded in a 9-coordinate geometry to one Sb(4), two equivalent Sb(1), two equivalent Sb(2), and four equivalent Sb(3) atoms. In the second U site, U(2) is bonded in a 9-coordinate geometry to two equivalent Sb(1), two equivalent Sb(2), two equivalent Sb(3), and three equivalent Sb(4) atoms. There are two inequivalent Hf sites. In the first Hf site, Hf(1) is bonded to two equivalent Sb(4) and four equivalent Sb(3) atoms to form face-sharing HfSb6 octahedra. In the second Hf site, Hf(2) is bonded to two equivalent Sb(4) and four equivalent Sb(3) atoms to form face-sharing HfSb6 octahedra. There are four inequivalent Sb sites. In the first Sb site, Sb(1) is bonded in a 8-coordinate geometry to two equivalent U(2), four equivalent U(1), and two equivalent Sb(2) atoms. In the second Sb site, Sb(2) is bonded in a 8-coordinate geometry to two equivalent U(2), four equivalent U(1), and two equivalent Sb(1) atoms. In the third Sb site, Sb(3) is bonded to one U(2), four equivalent U(1), one Hf(1), and one Hf(2) atom to form a mixture of distorted face, corner, and edge-sharing SbHf2U5 pentagonal bipyramids. In the fourth Sb site, Sb(4) is bonded to two equivalent U(1), three equivalent U(2), one Hf(1), and one Hf(2) atom to form a mixture of distorted face, corner, and edge-sharing SbHf2U5 pentagonal bipyramids. is represented by the CIF card [CIF]
data_HfU3Sb5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.325
_cell_length_b   9.325
_cell_length_c   6.257
_cell_angle_alpha   89.578
_cell_angle_beta   90.215
_cell_angle_gamma   119.996
_symmetry_Int_Tables_number   1
_cell_volume   471.163
_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
  Hf  Hf0  1  1.000  0.000  0.500  1.0
  Hf  Hf1  1  1.000  0.000  1.000  1.0
  U  U2  1  0.386  0.000  0.745  1.0
  U  U3  1  0.387  0.386  0.254  1.0
  U  U4  1  0.000  0.614  0.245  1.0
  U  U5  1  1.000  0.386  0.755  1.0
  U  U6  1  0.613  0.614  0.746  1.0
  U  U7  1  0.614  1.000  0.255  1.0
  Sb  Sb8  1  0.332  0.666  0.500  1.0
  Sb  Sb9  1  0.666  0.333  0.000  1.0
  Sb  Sb10  1  0.668  0.334  0.500  1.0
  Sb  Sb11  1  0.334  0.667  1.000  1.0
  Sb  Sb12  1  0.734  1.000  0.749  1.0
  Sb  Sb13  1  0.734  0.734  0.251  1.0
  Sb  Sb14  1  0.000  0.266  0.248  1.0
  Sb  Sb15  1  1.000  0.734  0.752  1.0
  Sb  Sb16  1  0.266  0.000  0.251  1.0
  Sb  Sb17  1  0.266  0.266  0.749  1.0
[/CIF]
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