The compound described by U3TaSb5 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 two equivalent Sb(2), two equivalent Sb(3), two equivalent Sb(4), and three equivalent Sb(1) atoms. In the second U site, U(2) is bonded in a 9-coordinate geometry to one Sb(1), two equivalent Sb(3), two equivalent Sb(4), and four equivalent Sb(2) atoms. There are two inequivalent Ta sites. In the first Ta site, Ta(1) is bonded to two equivalent Sb(1) and four equivalent Sb(2) atoms to form face-sharing TaSb6 octahedra. In the second Ta site, Ta(2) is bonded to two equivalent Sb(1) and four equivalent Sb(2) atoms to form face-sharing TaSb6 octahedra. There are four inequivalent Sb sites. In the first Sb site, Sb(1) is bonded to two equivalent U(2), three equivalent U(1), one Ta(1), and one Ta(2) atom to form a mixture of distorted edge, face, and corner-sharing SbU5Ta2 pentagonal bipyramids. In the second Sb site, Sb(2) is bonded to one U(1), four equivalent U(2), one Ta(1), and one Ta(2) atom to form a mixture of distorted edge, face, and corner-sharing SbU5Ta2 pentagonal bipyramids. In the third Sb site, Sb(3) is bonded in a 8-coordinate geometry to two equivalent U(1), four equivalent U(2), and two equivalent Sb(4) atoms. In the fourth Sb site, Sb(4) is bonded in a 8-coordinate geometry to two equivalent U(1), four equivalent U(2), and two equivalent Sb(3) atoms. is represented by the CIF card [CIF]
data_U3TaSb5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.283
_cell_length_b   9.284
_cell_length_c   6.181
_cell_angle_alpha   89.748
_cell_angle_beta   90.500
_cell_angle_gamma   119.995
_symmetry_Int_Tables_number   1
_cell_volume   461.338
_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
  U  U0  1  0.614  0.000  0.753  1.0
  U  U1  1  0.386  0.000  0.247  1.0
  U  U2  1  0.000  0.613  0.747  1.0
  U  U3  1  0.000  0.386  0.253  1.0
  U  U4  1  0.386  0.386  0.747  1.0
  U  U5  1  0.613  0.613  0.253  1.0
  Ta  Ta6  1  1.000  1.000  0.500  1.0
  Ta  Ta7  1  1.000  1.000  0.000  1.0
  Sb  Sb8  1  0.262  0.000  0.752  1.0
  Sb  Sb9  1  0.738  0.000  0.248  1.0
  Sb  Sb10  1  0.000  0.262  0.748  1.0
  Sb  Sb11  1  1.000  0.738  0.252  1.0
  Sb  Sb12  1  0.738  0.738  0.748  1.0
  Sb  Sb13  1  0.262  0.262  0.252  1.0
  Sb  Sb14  1  0.334  0.668  0.500  1.0
  Sb  Sb15  1  0.666  0.333  0.500  1.0
  Sb  Sb16  1  0.668  0.335  0.000  1.0
  Sb  Sb17  1  0.333  0.665  1.000  1.0
[/CIF]
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The compound described by U3TaSb5 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 two equivalent Sb(2), two equivalent Sb(3), two equivalent Sb(4), and three equivalent Sb(1) atoms. In the second U site, U(2) is bonded in a 9-coordinate geometry to one Sb(1), two equivalent Sb(3), two equivalent Sb(4), and four equivalent Sb(2) atoms. There are two inequivalent Ta sites. In the first Ta site, Ta(1) is bonded to two equivalent Sb(1) and four equivalent Sb(2) atoms to form face-sharing TaSb6 octahedra. In the second Ta site, Ta(2) is bonded to two equivalent Sb(1) and four equivalent Sb(2) atoms to form face-sharing TaSb6 octahedra. There are four inequivalent Sb sites. In the first Sb site, Sb(1) is bonded to two equivalent U(2), three equivalent U(1), one Ta(1), and one Ta(2) atom to form a mixture of distorted edge, face, and corner-sharing SbU5Ta2 pentagonal bipyramids. In the second Sb site, Sb(2) is bonded to one U(1), four equivalent U(2), one Ta(1), and one Ta(2) atom to form a mixture of distorted edge, face, and corner-sharing SbU5Ta2 pentagonal bipyramids. In the third Sb site, Sb(3) is bonded in a 8-coordinate geometry to two equivalent U(1), four equivalent U(2), and two equivalent Sb(4) atoms. In the fourth Sb site, Sb(4) is bonded in a 8-coordinate geometry to two equivalent U(1), four equivalent U(2), and two equivalent Sb(3) atoms. is represented by the CIF card [CIF]
data_U3TaSb5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.283
_cell_length_b   9.284
_cell_length_c   6.181
_cell_angle_alpha   89.748
_cell_angle_beta   90.500
_cell_angle_gamma   119.995
_symmetry_Int_Tables_number   1
_cell_volume   461.338
_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
  U  U0  1  0.614  0.000  0.753  1.0
  U  U1  1  0.386  0.000  0.247  1.0
  U  U2  1  0.000  0.613  0.747  1.0
  U  U3  1  0.000  0.386  0.253  1.0
  U  U4  1  0.386  0.386  0.747  1.0
  U  U5  1  0.613  0.613  0.253  1.0
  Ta  Ta6  1  1.000  1.000  0.500  1.0
  Ta  Ta7  1  1.000  1.000  0.000  1.0
  Sb  Sb8  1  0.262  0.000  0.752  1.0
  Sb  Sb9  1  0.738  0.000  0.248  1.0
  Sb  Sb10  1  0.000  0.262  0.748  1.0
  Sb  Sb11  1  1.000  0.738  0.252  1.0
  Sb  Sb12  1  0.738  0.738  0.748  1.0
  Sb  Sb13  1  0.262  0.262  0.252  1.0
  Sb  Sb14  1  0.334  0.668  0.500  1.0
  Sb  Sb15  1  0.666  0.333  0.500  1.0
  Sb  Sb16  1  0.668  0.335  0.000  1.0
  Sb  Sb17  1  0.333  0.665  1.000  1.0
[/CIF]
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