The material structure described by Fe3NiSb8 crystallizes in the monoclinic P2/m space group. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one Sb(1), one Sb(2), two equivalent Sb(3), and two equivalent Sb(4) atoms to form FeSb6 octahedra that share corners with four equivalent Fe(2)Sb6 octahedra, corners with four equivalent Ni(1)Sb6 octahedra, and edges with two equivalent Fe(1)Sb6 octahedra. The corner-sharing octahedral tilt angles range from 50-53°. In the second Fe site, Fe(2) is bonded to two equivalent Sb(3) and four equivalent Sb(1) atoms to form a mixture of edge and corner-sharing FeSb6 octahedra. The corner-sharing octahedral tilt angles range from 50-51°. Ni(1) is bonded to two equivalent Sb(4) and four equivalent Sb(2) atoms to form NiSb6 octahedra that share corners with eight equivalent Fe(1)Sb6 octahedra and edges with two equivalent Ni(1)Sb6 octahedra. The corner-sharing octahedral tilt angles range from 51-53°. There are four inequivalent Sb sites. In the first Sb site, Sb(1) is bonded in a 3-coordinate geometry to one Fe(1) and two equivalent Fe(2) atoms. In the second Sb site, Sb(2) is bonded in a 3-coordinate geometry to one Fe(1) and two equivalent Ni(1) atoms. In the third Sb site, Sb(3) is bonded in a 3-coordinate geometry to one Fe(2) and two equivalent Fe(1) atoms. In the fourth Sb site, Sb(4) is bonded in a 3-coordinate geometry to two equivalent Fe(1) and one Ni(1) atom. is represented by the CIF file [CIF]
data_Fe3NiSb8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.272
_cell_length_b   5.770
_cell_length_c   13.044
_cell_angle_alpha   89.815
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   246.249
_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
  Fe  Fe0  1  0.500  0.502  0.749  1.0
  Fe  Fe1  1  0.500  0.498  0.251  1.0
  Fe  Fe2  1  0.000  0.000  0.000  1.0
  Ni  Ni3  1  0.000  0.000  0.500  1.0
  Sb  Sb4  1  0.500  0.306  0.927  1.0
  Sb  Sb5  1  0.500  0.308  0.427  1.0
  Sb  Sb6  1  0.500  0.692  0.573  1.0
  Sb  Sb7  1  0.500  0.694  0.073  1.0
  Sb  Sb8  1  0.000  0.802  0.825  1.0
  Sb  Sb9  1  0.000  0.806  0.318  1.0
  Sb  Sb10  1  0.000  0.194  0.682  1.0
  Sb  Sb11  1  0.000  0.198  0.175  1.0
[/CIF]
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The material structure described by Fe3NiSb8 crystallizes in the monoclinic P2/m space group. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one Sb(1), one Sb(2), two equivalent Sb(3), and two equivalent Sb(4) atoms to form FeSb6 octahedra that share corners with four equivalent Fe(2)Sb6 octahedra, corners with four equivalent Ni(1)Sb6 octahedra, and edges with two equivalent Fe(1)Sb6 octahedra. The corner-sharing octahedral tilt angles range from 50-53°. In the second Fe site, Fe(2) is bonded to two equivalent Sb(3) and four equivalent Sb(1) atoms to form a mixture of edge and corner-sharing FeSb6 octahedra. The corner-sharing octahedral tilt angles range from 50-51°. Ni(1) is bonded to two equivalent Sb(4) and four equivalent Sb(2) atoms to form NiSb6 octahedra that share corners with eight equivalent Fe(1)Sb6 octahedra and edges with two equivalent Ni(1)Sb6 octahedra. The corner-sharing octahedral tilt angles range from 51-53°. There are four inequivalent Sb sites. In the first Sb site, Sb(1) is bonded in a 3-coordinate geometry to one Fe(1) and two equivalent Fe(2) atoms. In the second Sb site, Sb(2) is bonded in a 3-coordinate geometry to one Fe(1) and two equivalent Ni(1) atoms. In the third Sb site, Sb(3) is bonded in a 3-coordinate geometry to one Fe(2) and two equivalent Fe(1) atoms. In the fourth Sb site, Sb(4) is bonded in a 3-coordinate geometry to two equivalent Fe(1) and one Ni(1) atom. is represented by the CIF file [CIF]
data_Fe3NiSb8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.272
_cell_length_b   5.770
_cell_length_c   13.044
_cell_angle_alpha   89.815
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   246.249
_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
  Fe  Fe0  1  0.500  0.502  0.749  1.0
  Fe  Fe1  1  0.500  0.498  0.251  1.0
  Fe  Fe2  1  0.000  0.000  0.000  1.0
  Ni  Ni3  1  0.000  0.000  0.500  1.0
  Sb  Sb4  1  0.500  0.306  0.927  1.0
  Sb  Sb5  1  0.500  0.308  0.427  1.0
  Sb  Sb6  1  0.500  0.692  0.573  1.0
  Sb  Sb7  1  0.500  0.694  0.073  1.0
  Sb  Sb8  1  0.000  0.802  0.825  1.0
  Sb  Sb9  1  0.000  0.806  0.318  1.0
  Sb  Sb10  1  0.000  0.194  0.682  1.0
  Sb  Sb11  1  0.000  0.198  0.175  1.0
[/CIF]
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