The crystal structure described by Co3Bi is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded to four equivalent Co(1), four equivalent Co(2), and four equivalent Bi(1) atoms to form CoCo8Bi4 cuboctahedra that share corners with twelve equivalent Co(1)Co8Bi4 cuboctahedra, edges with eight equivalent Co(1)Co8Bi4 cuboctahedra, edges with eight equivalent Co(2)Co8Bi4 cuboctahedra, edges with eight equivalent Bi(1)Co12 cuboctahedra, faces with four equivalent Co(2)Co8Bi4 cuboctahedra, faces with four equivalent Bi(1)Co12 cuboctahedra, and faces with ten equivalent Co(1)Co8Bi4 cuboctahedra. In the second Co site, Co(2) is bonded to eight equivalent Co(1) and four equivalent Bi(1) atoms to form CoCo8Bi4 cuboctahedra that share corners with four equivalent Co(2)Co8Bi4 cuboctahedra, corners with eight equivalent Bi(1)Co12 cuboctahedra, edges with eight equivalent Co(2)Co8Bi4 cuboctahedra, edges with sixteen equivalent Co(1)Co8Bi4 cuboctahedra, faces with four equivalent Co(2)Co8Bi4 cuboctahedra, faces with six equivalent Bi(1)Co12 cuboctahedra, and faces with eight equivalent Co(1)Co8Bi4 cuboctahedra. Bi(1) is bonded to four equivalent Co(2) and eight equivalent Co(1) atoms to form BiCo12 cuboctahedra that share corners with four equivalent Bi(1)Co12 cuboctahedra, corners with eight equivalent Co(2)Co8Bi4 cuboctahedra, edges with eight equivalent Bi(1)Co12 cuboctahedra, edges with sixteen equivalent Co(1)Co8Bi4 cuboctahedra, faces with four equivalent Bi(1)Co12 cuboctahedra, faces with six equivalent Co(2)Co8Bi4 cuboctahedra, and faces with eight equivalent Co(1)Co8Bi4 cuboctahedra. is represented by the CIF file [CIF]
data_Co3Bi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.649
_cell_length_b   4.649
_cell_length_c   4.649
_cell_angle_alpha   130.898
_cell_angle_beta   130.898
_cell_angle_gamma   71.976
_symmetry_Int_Tables_number   1
_cell_volume   56.137
_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  0.750  0.250  0.500  1.0
  Co  Co1  1  0.250  0.750  0.500  1.0
  Co  Co2  1  0.500  0.500  0.000  1.0
  Bi  Bi3  1  0.000  0.000  0.000  1.0
[/CIF]
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The crystal structure described by Co3Bi is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded to four equivalent Co(1), four equivalent Co(2), and four equivalent Bi(1) atoms to form CoCo8Bi4 cuboctahedra that share corners with twelve equivalent Co(1)Co8Bi4 cuboctahedra, edges with eight equivalent Co(1)Co8Bi4 cuboctahedra, edges with eight equivalent Co(2)Co8Bi4 cuboctahedra, edges with eight equivalent Bi(1)Co12 cuboctahedra, faces with four equivalent Co(2)Co8Bi4 cuboctahedra, faces with four equivalent Bi(1)Co12 cuboctahedra, and faces with ten equivalent Co(1)Co8Bi4 cuboctahedra. In the second Co site, Co(2) is bonded to eight equivalent Co(1) and four equivalent Bi(1) atoms to form CoCo8Bi4 cuboctahedra that share corners with four equivalent Co(2)Co8Bi4 cuboctahedra, corners with eight equivalent Bi(1)Co12 cuboctahedra, edges with eight equivalent Co(2)Co8Bi4 cuboctahedra, edges with sixteen equivalent Co(1)Co8Bi4 cuboctahedra, faces with four equivalent Co(2)Co8Bi4 cuboctahedra, faces with six equivalent Bi(1)Co12 cuboctahedra, and faces with eight equivalent Co(1)Co8Bi4 cuboctahedra. Bi(1) is bonded to four equivalent Co(2) and eight equivalent Co(1) atoms to form BiCo12 cuboctahedra that share corners with four equivalent Bi(1)Co12 cuboctahedra, corners with eight equivalent Co(2)Co8Bi4 cuboctahedra, edges with eight equivalent Bi(1)Co12 cuboctahedra, edges with sixteen equivalent Co(1)Co8Bi4 cuboctahedra, faces with four equivalent Bi(1)Co12 cuboctahedra, faces with six equivalent Co(2)Co8Bi4 cuboctahedra, and faces with eight equivalent Co(1)Co8Bi4 cuboctahedra. is represented by the CIF file [CIF]
data_Co3Bi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.649
_cell_length_b   4.649
_cell_length_c   4.649
_cell_angle_alpha   130.898
_cell_angle_beta   130.898
_cell_angle_gamma   71.976
_symmetry_Int_Tables_number   1
_cell_volume   56.137
_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  0.750  0.250  0.500  1.0
  Co  Co1  1  0.250  0.750  0.500  1.0
  Co  Co2  1  0.500  0.500  0.000  1.0
  Bi  Bi3  1  0.000  0.000  0.000  1.0
[/CIF]
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