The crystal structure described by FePdSb6 is Skutterudite-derived structured and crystallizes in the monoclinic C2/m space group. Fe(1) is bonded to two equivalent Sb(1), two equivalent Sb(3), and two equivalent Sb(4) atoms to form FeSb6 octahedra that share corners with two equivalent Fe(1)Sb6 octahedra and corners with four equivalent Pd(1)Sb6 octahedra. The corner-sharing octahedral tilt angles range from 50-55°. Pd(1) is bonded to two equivalent Sb(2), two equivalent Sb(3), and two equivalent Sb(4) atoms to form PdSb6 octahedra that share corners with two equivalent Pd(1)Sb6 octahedra and corners with four equivalent Fe(1)Sb6 octahedra. The corner-sharing octahedral tilt angles range from 54-59°. There are four inequivalent Sb sites. In the first Sb site, Sb(1) is bonded in a 2-coordinate geometry to two equivalent Fe(1) and two equivalent Sb(2) atoms. In the second Sb site, Sb(2) is bonded in a 4-coordinate geometry to two equivalent Pd(1) and two equivalent Sb(1) atoms. In the third Sb site, Sb(3) is bonded in a 2-coordinate geometry to one Fe(1) and one Pd(1) atom. In the fourth Sb site, Sb(4) is bonded in a 2-coordinate geometry to one Fe(1) and one Pd(1) atom. is represented by the CIF file [CIF]
data_FeSb6Pd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.986
_cell_length_b   7.986
_cell_length_c   9.248
_cell_angle_alpha   54.868
_cell_angle_beta   54.868
_cell_angle_gamma   70.480
_symmetry_Int_Tables_number   1
_cell_volume   394.459
_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
  Fe  Fe0  1  0.500  0.000  0.500  1.0
  Fe  Fe1  1  0.000  0.500  0.500  1.0
  Sb  Sb2  1  0.675  0.675  0.485  1.0
  Sb  Sb3  1  0.325  0.325  0.515  1.0
  Sb  Sb4  1  0.650  0.650  0.198  1.0
  Sb  Sb5  1  0.350  0.350  0.802  1.0
  Sb  Sb6  1  0.167  0.853  0.652  1.0
  Sb  Sb7  1  0.833  0.147  0.348  1.0
  Sb  Sb8  1  0.853  0.167  0.652  1.0
  Sb  Sb9  1  0.147  0.833  0.348  1.0
  Sb  Sb10  1  0.818  0.493  0.834  1.0
  Sb  Sb11  1  0.182  0.507  0.166  1.0
  Sb  Sb12  1  0.507  0.182  0.166  1.0
  Sb  Sb13  1  0.493  0.818  0.834  1.0
  Pd  Pd14  1  0.000  0.500  0.000  1.0
  Pd  Pd15  1  0.500  0.000  0.000  1.0
[/CIF]
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The crystal structure described by FePdSb6 is Skutterudite-derived structured and crystallizes in the monoclinic C2/m space group. Fe(1) is bonded to two equivalent Sb(1), two equivalent Sb(3), and two equivalent Sb(4) atoms to form FeSb6 octahedra that share corners with two equivalent Fe(1)Sb6 octahedra and corners with four equivalent Pd(1)Sb6 octahedra. The corner-sharing octahedral tilt angles range from 50-55°. Pd(1) is bonded to two equivalent Sb(2), two equivalent Sb(3), and two equivalent Sb(4) atoms to form PdSb6 octahedra that share corners with two equivalent Pd(1)Sb6 octahedra and corners with four equivalent Fe(1)Sb6 octahedra. The corner-sharing octahedral tilt angles range from 54-59°. There are four inequivalent Sb sites. In the first Sb site, Sb(1) is bonded in a 2-coordinate geometry to two equivalent Fe(1) and two equivalent Sb(2) atoms. In the second Sb site, Sb(2) is bonded in a 4-coordinate geometry to two equivalent Pd(1) and two equivalent Sb(1) atoms. In the third Sb site, Sb(3) is bonded in a 2-coordinate geometry to one Fe(1) and one Pd(1) atom. In the fourth Sb site, Sb(4) is bonded in a 2-coordinate geometry to one Fe(1) and one Pd(1) atom. is represented by the CIF file [CIF]
data_FeSb6Pd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.986
_cell_length_b   7.986
_cell_length_c   9.248
_cell_angle_alpha   54.868
_cell_angle_beta   54.868
_cell_angle_gamma   70.480
_symmetry_Int_Tables_number   1
_cell_volume   394.459
_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
  Fe  Fe0  1  0.500  0.000  0.500  1.0
  Fe  Fe1  1  0.000  0.500  0.500  1.0
  Sb  Sb2  1  0.675  0.675  0.485  1.0
  Sb  Sb3  1  0.325  0.325  0.515  1.0
  Sb  Sb4  1  0.650  0.650  0.198  1.0
  Sb  Sb5  1  0.350  0.350  0.802  1.0
  Sb  Sb6  1  0.167  0.853  0.652  1.0
  Sb  Sb7  1  0.833  0.147  0.348  1.0
  Sb  Sb8  1  0.853  0.167  0.652  1.0
  Sb  Sb9  1  0.147  0.833  0.348  1.0
  Sb  Sb10  1  0.818  0.493  0.834  1.0
  Sb  Sb11  1  0.182  0.507  0.166  1.0
  Sb  Sb12  1  0.507  0.182  0.166  1.0
  Sb  Sb13  1  0.493  0.818  0.834  1.0
  Pd  Pd14  1  0.000  0.500  0.000  1.0
  Pd  Pd15  1  0.500  0.000  0.000  1.0
[/CIF]
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