The material structure described by Co6Mo6C crystallizes in the cubic Fd-3m space group. Mo(1) is bonded in a distorted single-bond geometry to two equivalent Co(2), four equivalent Co(1), and one C(1) atom. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded in a 12-coordinate geometry to six equivalent Mo(1), three equivalent Co(1), and three equivalent Co(2) atoms. In the second Co site, Co(2) is bonded to six equivalent Mo(1) and six equivalent Co(1) atoms to form CoCo6Mo6 cuboctahedra that share corners with six equivalent C(1)Mo6 octahedra and faces with six equivalent Co(2)Co6Mo6 cuboctahedra. The corner-sharing octahedral tilt angles are 45°. C(1) is bonded to six equivalent Mo(1) atoms to form CMo6 octahedra that share corners with twelve equivalent Co(2)Co6Mo6 cuboctahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_Co6Mo6C
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.682
_cell_length_b   7.682
_cell_length_c   7.682
_cell_angle_alpha   60.000
_cell_angle_beta   60.000
_cell_angle_gamma   60.000
_symmetry_Int_Tables_number   1
_cell_volume   320.613
_cell_formula_units_Z   2
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  0.417  0.417  0.748  1.0
  Co  Co1  1  0.417  0.748  0.417  1.0
  Co  Co2  1  0.748  0.417  0.417  1.0
  Co  Co3  1  0.417  0.417  0.417  1.0
  Co  Co4  1  0.833  0.833  0.502  1.0
  Co  Co5  1  0.833  0.502  0.833  1.0
  Co  Co6  1  0.502  0.833  0.833  1.0
  Co  Co7  1  0.833  0.833  0.833  1.0
  Co  Co8  1  0.625  0.625  0.125  1.0
  Co  Co9  1  0.625  0.125  0.625  1.0
  Co  Co10  1  0.125  0.625  0.625  1.0
  Co  Co11  1  0.625  0.625  0.625  1.0
  Mo  Mo12  1  0.052  0.052  0.448  1.0
  Mo  Mo13  1  0.448  0.052  0.448  1.0
  Mo  Mo14  1  0.052  0.448  0.448  1.0
  Mo  Mo15  1  0.448  0.448  0.052  1.0
  Mo  Mo16  1  0.052  0.448  0.052  1.0
  Mo  Mo17  1  0.448  0.052  0.052  1.0
  Mo  Mo18  1  0.198  0.198  0.802  1.0
  Mo  Mo19  1  0.802  0.198  0.802  1.0
  Mo  Mo20  1  0.198  0.802  0.802  1.0
  Mo  Mo21  1  0.802  0.802  0.198  1.0
  Mo  Mo22  1  0.198  0.802  0.198  1.0
  Mo  Mo23  1  0.802  0.198  0.198  1.0
  C  C24  1  0.250  0.250  0.250  1.0
  C  C25  1  0.000  0.000  0.000  1.0
[/CIF]
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The material structure described by Co6Mo6C crystallizes in the cubic Fd-3m space group. Mo(1) is bonded in a distorted single-bond geometry to two equivalent Co(2), four equivalent Co(1), and one C(1) atom. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded in a 12-coordinate geometry to six equivalent Mo(1), three equivalent Co(1), and three equivalent Co(2) atoms. In the second Co site, Co(2) is bonded to six equivalent Mo(1) and six equivalent Co(1) atoms to form CoCo6Mo6 cuboctahedra that share corners with six equivalent C(1)Mo6 octahedra and faces with six equivalent Co(2)Co6Mo6 cuboctahedra. The corner-sharing octahedral tilt angles are 45°. C(1) is bonded to six equivalent Mo(1) atoms to form CMo6 octahedra that share corners with twelve equivalent Co(2)Co6Mo6 cuboctahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_Co6Mo6C
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.682
_cell_length_b   7.682
_cell_length_c   7.682
_cell_angle_alpha   60.000
_cell_angle_beta   60.000
_cell_angle_gamma   60.000
_symmetry_Int_Tables_number   1
_cell_volume   320.613
_cell_formula_units_Z   2
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  0.417  0.417  0.748  1.0
  Co  Co1  1  0.417  0.748  0.417  1.0
  Co  Co2  1  0.748  0.417  0.417  1.0
  Co  Co3  1  0.417  0.417  0.417  1.0
  Co  Co4  1  0.833  0.833  0.502  1.0
  Co  Co5  1  0.833  0.502  0.833  1.0
  Co  Co6  1  0.502  0.833  0.833  1.0
  Co  Co7  1  0.833  0.833  0.833  1.0
  Co  Co8  1  0.625  0.625  0.125  1.0
  Co  Co9  1  0.625  0.125  0.625  1.0
  Co  Co10  1  0.125  0.625  0.625  1.0
  Co  Co11  1  0.625  0.625  0.625  1.0
  Mo  Mo12  1  0.052  0.052  0.448  1.0
  Mo  Mo13  1  0.448  0.052  0.448  1.0
  Mo  Mo14  1  0.052  0.448  0.448  1.0
  Mo  Mo15  1  0.448  0.448  0.052  1.0
  Mo  Mo16  1  0.052  0.448  0.052  1.0
  Mo  Mo17  1  0.448  0.052  0.052  1.0
  Mo  Mo18  1  0.198  0.198  0.802  1.0
  Mo  Mo19  1  0.802  0.198  0.802  1.0
  Mo  Mo20  1  0.198  0.802  0.802  1.0
  Mo  Mo21  1  0.802  0.802  0.198  1.0
  Mo  Mo22  1  0.198  0.802  0.198  1.0
  Mo  Mo23  1  0.802  0.198  0.198  1.0
  C  C24  1  0.250  0.250  0.250  1.0
  C  C25  1  0.000  0.000  0.000  1.0
[/CIF]
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