The material structure described by KFe4Sb12 crystallizes in the cubic Im-3 space group. K(1) is bonded to twelve equivalent Sb(1) atoms to form KSb12 cuboctahedra that share faces with eight equivalent Fe(1)Sb6 octahedra. Fe(1) is bonded to six equivalent Sb(1) atoms to form FeSb6 octahedra that share corners with six equivalent Fe(1)Sb6 octahedra and faces with two equivalent K(1)Sb12 cuboctahedra. The corner-sharing octahedral tilt angles are 53°. Sb(1) is bonded in a 5-coordinate geometry to one K(1), two equivalent Fe(1), and two equivalent Sb(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_K(FeSb3)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.972
_cell_length_b   7.972
_cell_length_c   7.972
_cell_angle_alpha   109.471
_cell_angle_beta   109.471
_cell_angle_gamma   109.471
_symmetry_Int_Tables_number   1
_cell_volume   389.984
_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
  K  K0  1  0.000  0.000  0.000  1.0
  Fe  Fe1  1  0.500  0.500  0.500  1.0
  Fe  Fe2  1  0.500  0.000  0.000  1.0
  Fe  Fe3  1  0.000  0.500  0.000  1.0
  Fe  Fe4  1  0.000  0.000  0.500  1.0
  Sb  Sb5  1  0.840  0.662  0.502  1.0
  Sb  Sb6  1  0.160  0.338  0.498  1.0
  Sb  Sb7  1  0.160  0.662  0.822  1.0
  Sb  Sb8  1  0.840  0.338  0.178  1.0
  Sb  Sb9  1  0.662  0.502  0.840  1.0
  Sb  Sb10  1  0.338  0.498  0.160  1.0
  Sb  Sb11  1  0.662  0.822  0.160  1.0
  Sb  Sb12  1  0.338  0.178  0.840  1.0
  Sb  Sb13  1  0.502  0.840  0.662  1.0
  Sb  Sb14  1  0.498  0.160  0.338  1.0
  Sb  Sb15  1  0.178  0.840  0.338  1.0
  Sb  Sb16  1  0.822  0.160  0.662  1.0
[/CIF]
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The material structure described by KFe4Sb12 crystallizes in the cubic Im-3 space group. K(1) is bonded to twelve equivalent Sb(1) atoms to form KSb12 cuboctahedra that share faces with eight equivalent Fe(1)Sb6 octahedra. Fe(1) is bonded to six equivalent Sb(1) atoms to form FeSb6 octahedra that share corners with six equivalent Fe(1)Sb6 octahedra and faces with two equivalent K(1)Sb12 cuboctahedra. The corner-sharing octahedral tilt angles are 53°. Sb(1) is bonded in a 5-coordinate geometry to one K(1), two equivalent Fe(1), and two equivalent Sb(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_K(FeSb3)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.972
_cell_length_b   7.972
_cell_length_c   7.972
_cell_angle_alpha   109.471
_cell_angle_beta   109.471
_cell_angle_gamma   109.471
_symmetry_Int_Tables_number   1
_cell_volume   389.984
_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
  K  K0  1  0.000  0.000  0.000  1.0
  Fe  Fe1  1  0.500  0.500  0.500  1.0
  Fe  Fe2  1  0.500  0.000  0.000  1.0
  Fe  Fe3  1  0.000  0.500  0.000  1.0
  Fe  Fe4  1  0.000  0.000  0.500  1.0
  Sb  Sb5  1  0.840  0.662  0.502  1.0
  Sb  Sb6  1  0.160  0.338  0.498  1.0
  Sb  Sb7  1  0.160  0.662  0.822  1.0
  Sb  Sb8  1  0.840  0.338  0.178  1.0
  Sb  Sb9  1  0.662  0.502  0.840  1.0
  Sb  Sb10  1  0.338  0.498  0.160  1.0
  Sb  Sb11  1  0.662  0.822  0.160  1.0
  Sb  Sb12  1  0.338  0.178  0.840  1.0
  Sb  Sb13  1  0.502  0.840  0.662  1.0
  Sb  Sb14  1  0.498  0.160  0.338  1.0
  Sb  Sb15  1  0.178  0.840  0.338  1.0
  Sb  Sb16  1  0.822  0.160  0.662  1.0
[/CIF]
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