The material described by ThFe5 crystallizes in the hexagonal P6/mmm space group. Th(1) is bonded in a 18-coordinate geometry to six equivalent Fe(2) and twelve equivalent Fe(1) atoms. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to four equivalent Th(1), four equivalent Fe(1), and four equivalent Fe(2) atoms to form FeTh4Fe8 cuboctahedra that share corners with eight equivalent Fe(2)Th3Fe6 cuboctahedra, corners with sixteen equivalent Fe(1)Th4Fe8 cuboctahedra, edges with eight equivalent Fe(2)Th3Fe6 cuboctahedra, edges with ten equivalent Fe(1)Th4Fe8 cuboctahedra, faces with four equivalent Fe(2)Th3Fe6 cuboctahedra, and faces with ten equivalent Fe(1)Th4Fe8 cuboctahedra. In the second Fe site, Fe(2) is bonded to three equivalent Th(1) and six equivalent Fe(1) atoms to form distorted FeTh3Fe6 cuboctahedra that share corners with twelve equivalent Fe(1)Th4Fe8 cuboctahedra, corners with fifteen equivalent Fe(2)Th3Fe6 cuboctahedra, edges with twelve equivalent Fe(1)Th4Fe8 cuboctahedra, faces with five equivalent Fe(2)Th3Fe6 cuboctahedra, and faces with six equivalent Fe(1)Th4Fe8 cuboctahedra. is represented by the CIF file [CIF]
data_ThFe5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.088
_cell_length_b   5.088
_cell_length_c   4.076
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   91.367
_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
  Th  Th0  1  1.000  1.000  1.000  1.0
  Fe  Fe1  1  0.500  0.500  0.500  1.0
  Fe  Fe2  1  0.333  0.667  1.000  1.0
  Fe  Fe3  1  0.667  0.333  1.000  1.0
  Fe  Fe4  1  0.000  0.500  0.500  1.0
  Fe  Fe5  1  0.500  1.000  0.500  1.0
[/CIF]
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The material described by ThFe5 crystallizes in the hexagonal P6/mmm space group. Th(1) is bonded in a 18-coordinate geometry to six equivalent Fe(2) and twelve equivalent Fe(1) atoms. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to four equivalent Th(1), four equivalent Fe(1), and four equivalent Fe(2) atoms to form FeTh4Fe8 cuboctahedra that share corners with eight equivalent Fe(2)Th3Fe6 cuboctahedra, corners with sixteen equivalent Fe(1)Th4Fe8 cuboctahedra, edges with eight equivalent Fe(2)Th3Fe6 cuboctahedra, edges with ten equivalent Fe(1)Th4Fe8 cuboctahedra, faces with four equivalent Fe(2)Th3Fe6 cuboctahedra, and faces with ten equivalent Fe(1)Th4Fe8 cuboctahedra. In the second Fe site, Fe(2) is bonded to three equivalent Th(1) and six equivalent Fe(1) atoms to form distorted FeTh3Fe6 cuboctahedra that share corners with twelve equivalent Fe(1)Th4Fe8 cuboctahedra, corners with fifteen equivalent Fe(2)Th3Fe6 cuboctahedra, edges with twelve equivalent Fe(1)Th4Fe8 cuboctahedra, faces with five equivalent Fe(2)Th3Fe6 cuboctahedra, and faces with six equivalent Fe(1)Th4Fe8 cuboctahedra. is represented by the CIF file [CIF]
data_ThFe5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.088
_cell_length_b   5.088
_cell_length_c   4.076
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   91.367
_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
  Th  Th0  1  1.000  1.000  1.000  1.0
  Fe  Fe1  1  0.500  0.500  0.500  1.0
  Fe  Fe2  1  0.333  0.667  1.000  1.0
  Fe  Fe3  1  0.667  0.333  1.000  1.0
  Fe  Fe4  1  0.000  0.500  0.500  1.0
  Fe  Fe5  1  0.500  1.000  0.500  1.0
[/CIF]
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