The material structure described by ThCo5 crystallizes in the hexagonal P6/mmm space group. Th(1) is bonded in a 18-coordinate geometry to six equivalent Co(1) and twelve equivalent Co(2) atoms. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded to three equivalent Th(1) and six equivalent Co(2) atoms to form distorted CoTh3Co6 cuboctahedra that share corners with twelve equivalent Co(2)Th4Co8 cuboctahedra, corners with fifteen equivalent Co(1)Th3Co6 cuboctahedra, edges with twelve equivalent Co(2)Th4Co8 cuboctahedra, faces with five equivalent Co(1)Th3Co6 cuboctahedra, and faces with six equivalent Co(2)Th4Co8 cuboctahedra. In the second Co site, Co(2) is bonded to four equivalent Th(1), four equivalent Co(1), and four equivalent Co(2) atoms to form CoTh4Co8 cuboctahedra that share corners with eight equivalent Co(1)Th3Co6 cuboctahedra, corners with sixteen equivalent Co(2)Th4Co8 cuboctahedra, edges with eight equivalent Co(1)Th3Co6 cuboctahedra, edges with ten equivalent Co(2)Th4Co8 cuboctahedra, faces with four equivalent Co(1)Th3Co6 cuboctahedra, and faces with ten equivalent Co(2)Th4Co8 cuboctahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_ThCo5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.949
_cell_length_b   4.949
_cell_length_c   3.992
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.001
_symmetry_Int_Tables_number   1
_cell_volume   84.678
_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  0.000  0.000  0.000  1.0
  Co  Co1  1  0.333  0.667  0.000  1.0
  Co  Co2  1  0.667  0.333  0.000  1.0
  Co  Co3  1  0.500  0.000  0.500  1.0
  Co  Co4  1  0.500  0.500  0.500  1.0
  Co  Co5  1  0.000  0.500  0.500  1.0
[/CIF]
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The material structure described by ThCo5 crystallizes in the hexagonal P6/mmm space group. Th(1) is bonded in a 18-coordinate geometry to six equivalent Co(1) and twelve equivalent Co(2) atoms. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded to three equivalent Th(1) and six equivalent Co(2) atoms to form distorted CoTh3Co6 cuboctahedra that share corners with twelve equivalent Co(2)Th4Co8 cuboctahedra, corners with fifteen equivalent Co(1)Th3Co6 cuboctahedra, edges with twelve equivalent Co(2)Th4Co8 cuboctahedra, faces with five equivalent Co(1)Th3Co6 cuboctahedra, and faces with six equivalent Co(2)Th4Co8 cuboctahedra. In the second Co site, Co(2) is bonded to four equivalent Th(1), four equivalent Co(1), and four equivalent Co(2) atoms to form CoTh4Co8 cuboctahedra that share corners with eight equivalent Co(1)Th3Co6 cuboctahedra, corners with sixteen equivalent Co(2)Th4Co8 cuboctahedra, edges with eight equivalent Co(1)Th3Co6 cuboctahedra, edges with ten equivalent Co(2)Th4Co8 cuboctahedra, faces with four equivalent Co(1)Th3Co6 cuboctahedra, and faces with ten equivalent Co(2)Th4Co8 cuboctahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_ThCo5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.949
_cell_length_b   4.949
_cell_length_c   3.992
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.001
_symmetry_Int_Tables_number   1
_cell_volume   84.678
_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  0.000  0.000  0.000  1.0
  Co  Co1  1  0.333  0.667  0.000  1.0
  Co  Co2  1  0.667  0.333  0.000  1.0
  Co  Co3  1  0.500  0.000  0.500  1.0
  Co  Co4  1  0.500  0.500  0.500  1.0
  Co  Co5  1  0.000  0.500  0.500  1.0
[/CIF]
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