The structure described by Co3NiSb12 is Skutterudite-derived structured and crystallizes in the trigonal R-3 space group. Co(1) is bonded to two equivalent Sb(2) and four equivalent Sb(1) atoms to form CoSb6 octahedra that share corners with two equivalent Ni(1)Sb6 octahedra and corners with four equivalent Co(1)Sb6 octahedra. The corner-sharing octahedral tilt angles range from 52-53°. Ni(1) is bonded to six equivalent Sb(2) atoms to form NiSb6 octahedra that share corners with six equivalent Co(1)Sb6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are two inequivalent Sb sites. In the first Sb site, Sb(1) is bonded in a 2-coordinate geometry to two equivalent Co(1) atoms. In the second Sb site, Sb(2) is bonded in a 2-coordinate geometry to one Co(1) and one Ni(1) atom. is represented by the CIF file [CIF]
data_Co3NiSb12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.956
_cell_length_b   7.956
_cell_length_c   7.956
_cell_angle_alpha   109.542
_cell_angle_beta   109.542
_cell_angle_gamma   109.542
_symmetry_Int_Tables_number   1
_cell_volume   386.601
_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
  Co  Co0  1  0.500  0.000  0.000  1.0
  Co  Co1  1  0.000  0.500  0.000  1.0
  Co  Co2  1  0.000  0.000  0.500  1.0
  Ni  Ni3  1  0.500  0.500  0.500  1.0
  Sb  Sb4  1  0.333  0.840  0.173  1.0
  Sb  Sb5  1  0.667  0.160  0.827  1.0
  Sb  Sb6  1  0.332  0.156  0.495  1.0
  Sb  Sb7  1  0.668  0.844  0.505  1.0
  Sb  Sb8  1  0.840  0.173  0.333  1.0
  Sb  Sb9  1  0.160  0.827  0.667  1.0
  Sb  Sb10  1  0.156  0.495  0.332  1.0
  Sb  Sb11  1  0.844  0.505  0.668  1.0
  Sb  Sb12  1  0.173  0.333  0.840  1.0
  Sb  Sb13  1  0.827  0.667  0.160  1.0
  Sb  Sb14  1  0.495  0.332  0.156  1.0
  Sb  Sb15  1  0.505  0.668  0.844  1.0
[/CIF]
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The structure described by Co3NiSb12 is Skutterudite-derived structured and crystallizes in the trigonal R-3 space group. Co(1) is bonded to two equivalent Sb(2) and four equivalent Sb(1) atoms to form CoSb6 octahedra that share corners with two equivalent Ni(1)Sb6 octahedra and corners with four equivalent Co(1)Sb6 octahedra. The corner-sharing octahedral tilt angles range from 52-53°. Ni(1) is bonded to six equivalent Sb(2) atoms to form NiSb6 octahedra that share corners with six equivalent Co(1)Sb6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are two inequivalent Sb sites. In the first Sb site, Sb(1) is bonded in a 2-coordinate geometry to two equivalent Co(1) atoms. In the second Sb site, Sb(2) is bonded in a 2-coordinate geometry to one Co(1) and one Ni(1) atom. is represented by the CIF file [CIF]
data_Co3NiSb12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.956
_cell_length_b   7.956
_cell_length_c   7.956
_cell_angle_alpha   109.542
_cell_angle_beta   109.542
_cell_angle_gamma   109.542
_symmetry_Int_Tables_number   1
_cell_volume   386.601
_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
  Co  Co0  1  0.500  0.000  0.000  1.0
  Co  Co1  1  0.000  0.500  0.000  1.0
  Co  Co2  1  0.000  0.000  0.500  1.0
  Ni  Ni3  1  0.500  0.500  0.500  1.0
  Sb  Sb4  1  0.333  0.840  0.173  1.0
  Sb  Sb5  1  0.667  0.160  0.827  1.0
  Sb  Sb6  1  0.332  0.156  0.495  1.0
  Sb  Sb7  1  0.668  0.844  0.505  1.0
  Sb  Sb8  1  0.840  0.173  0.333  1.0
  Sb  Sb9  1  0.160  0.827  0.667  1.0
  Sb  Sb10  1  0.156  0.495  0.332  1.0
  Sb  Sb11  1  0.844  0.505  0.668  1.0
  Sb  Sb12  1  0.173  0.333  0.840  1.0
  Sb  Sb13  1  0.827  0.667  0.160  1.0
  Sb  Sb14  1  0.495  0.332  0.156  1.0
  Sb  Sb15  1  0.505  0.668  0.844  1.0
[/CIF]
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