The material structure described by Mo6Fe6BC crystallizes in the orthorhombic Imma space group. There are three inequivalent Mo sites. In the first Mo site, Mo(3) is bonded in a 8-coordinate geometry to two equivalent Fe(1), two equivalent Fe(3), two equivalent Fe(4), and two equivalent B(1) atoms. In the second Mo site, Mo(1) is bonded in a 2-coordinate geometry to one Fe(1), one Fe(2), two equivalent Fe(3), two equivalent Fe(4), one B(1), and one C(1) atom. In the third Mo site, Mo(2) is bonded in a 2-coordinate geometry to two equivalent Fe(2), two equivalent Fe(3), two equivalent Fe(4), and two equivalent C(1) atoms. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent Mo(3), four equivalent Mo(1), two equivalent Fe(3), and four equivalent Fe(4) atoms to form FeFe6Mo6 cuboctahedra that share edges with two equivalent C(1)Mo6 octahedra, edges with four equivalent B(1)Mo6 octahedra, faces with two equivalent Fe(1)Fe6Mo6 cuboctahedra, and faces with four equivalent Fe(2)Fe6Mo6 cuboctahedra. In the second Fe site, Fe(2) is bonded to two equivalent Mo(2), four equivalent Mo(1), two equivalent Fe(4), and four equivalent Fe(3) atoms to form FeFe6Mo6 cuboctahedra that share edges with two equivalent B(1)Mo6 octahedra, edges with four equivalent C(1)Mo6 octahedra, faces with two equivalent Fe(2)Fe6Mo6 cuboctahedra, and faces with four equivalent Fe(1)Fe6Mo6 cuboctahedra. In the third Fe site, Fe(3) is bonded in a distorted q6 geometry to one Mo(2), one Mo(3), four equivalent Mo(1), one Fe(1), one Fe(3), two equivalent Fe(2), and two equivalent Fe(4) atoms. In the fourth Fe site, Fe(4) is bonded in a distorted q6 geometry to one Mo(2), one Mo(3), four equivalent Mo(1), one Fe(2), one Fe(4), two equivalent Fe(1), and two equivalent Fe(3) atoms. B(1) is bonded to two equivalent Mo(3) and four equivalent Mo(1) atoms to form BMo6 octahedra that share corners with two equivalent B(1)Mo6 octahedra, corners with four equivalent C(1)Mo6 octahedra, edges with two equivalent Fe(2)Fe6Mo6 cuboctahedra, and edges with four equivalent Fe(1)Fe6Mo6 cuboctahedra. The corner-sharing octahedral tilt angles range from 48-49°. C(1) is bonded to two equivalent Mo(2) and four equivalent Mo(1) atoms to form CMo6 octahedra that share corners with two equivalent C(1)Mo6 octahedra, corners with four equivalent B(1)Mo6 octahedra, edges with two equivalent Fe(1)Fe6Mo6 cuboctahedra, and edges with four equivalent Fe(2)Fe6Mo6 cuboctahedra. The corner-sharing octahedral tilt angles range from 47-48°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Fe6BMo6C
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.852
_cell_length_b   7.852
_cell_length_c   7.852
_cell_angle_alpha   120.125
_cell_angle_beta   119.832
_cell_angle_gamma   90.038
_symmetry_Int_Tables_number   1
_cell_volume   342.457
_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
  Fe  Fe0  1  0.000  0.500  0.500  1.0
  Fe  Fe1  1  0.500  0.500  0.000  1.0
  Fe  Fe2  1  0.500  0.000  0.000  1.0
  Fe  Fe3  1  0.500  0.500  0.500  1.0
  Fe  Fe4  1  0.606  0.702  0.904  1.0
  Fe  Fe5  1  0.298  0.702  0.596  1.0
  Fe  Fe6  1  0.298  0.394  0.596  1.0
  Fe  Fe7  1  0.298  0.702  0.904  1.0
  Fe  Fe8  1  0.394  0.298  0.096  1.0
  Fe  Fe9  1  0.702  0.298  0.404  1.0
  Fe  Fe10  1  0.702  0.606  0.404  1.0
  Fe  Fe11  1  0.702  0.298  0.096  1.0
  B  B12  1  0.000  0.500  0.000  1.0
  B  B13  1  0.000  0.000  0.500  1.0
  Mo  Mo14  1  0.333  0.077  0.658  1.0
  Mo  Mo15  1  0.333  0.674  0.255  1.0
  Mo  Mo16  1  0.327  0.077  0.250  1.0
  Mo  Mo17  1  0.919  0.674  0.842  1.0
  Mo  Mo18  1  0.919  0.077  0.245  1.0
  Mo  Mo19  1  0.919  0.669  0.250  1.0
  Mo  Mo20  1  0.667  0.923  0.342  1.0
  Mo  Mo21  1  0.667  0.326  0.745  1.0
  Mo  Mo22  1  0.673  0.923  0.750  1.0
  Mo  Mo23  1  0.081  0.326  0.158  1.0
  Mo  Mo24  1  0.081  0.923  0.755  1.0
  Mo  Mo25  1  0.081  0.331  0.750  1.0
  C  C26  1  0.500  0.000  0.500  1.0
  C  C27  1  0.000  0.000  0.000  1.0
[/CIF]
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The material structure described by Mo6Fe6BC crystallizes in the orthorhombic Imma space group. There are three inequivalent Mo sites. In the first Mo site, Mo(3) is bonded in a 8-coordinate geometry to two equivalent Fe(1), two equivalent Fe(3), two equivalent Fe(4), and two equivalent B(1) atoms. In the second Mo site, Mo(1) is bonded in a 2-coordinate geometry to one Fe(1), one Fe(2), two equivalent Fe(3), two equivalent Fe(4), one B(1), and one C(1) atom. In the third Mo site, Mo(2) is bonded in a 2-coordinate geometry to two equivalent Fe(2), two equivalent Fe(3), two equivalent Fe(4), and two equivalent C(1) atoms. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent Mo(3), four equivalent Mo(1), two equivalent Fe(3), and four equivalent Fe(4) atoms to form FeFe6Mo6 cuboctahedra that share edges with two equivalent C(1)Mo6 octahedra, edges with four equivalent B(1)Mo6 octahedra, faces with two equivalent Fe(1)Fe6Mo6 cuboctahedra, and faces with four equivalent Fe(2)Fe6Mo6 cuboctahedra. In the second Fe site, Fe(2) is bonded to two equivalent Mo(2), four equivalent Mo(1), two equivalent Fe(4), and four equivalent Fe(3) atoms to form FeFe6Mo6 cuboctahedra that share edges with two equivalent B(1)Mo6 octahedra, edges with four equivalent C(1)Mo6 octahedra, faces with two equivalent Fe(2)Fe6Mo6 cuboctahedra, and faces with four equivalent Fe(1)Fe6Mo6 cuboctahedra. In the third Fe site, Fe(3) is bonded in a distorted q6 geometry to one Mo(2), one Mo(3), four equivalent Mo(1), one Fe(1), one Fe(3), two equivalent Fe(2), and two equivalent Fe(4) atoms. In the fourth Fe site, Fe(4) is bonded in a distorted q6 geometry to one Mo(2), one Mo(3), four equivalent Mo(1), one Fe(2), one Fe(4), two equivalent Fe(1), and two equivalent Fe(3) atoms. B(1) is bonded to two equivalent Mo(3) and four equivalent Mo(1) atoms to form BMo6 octahedra that share corners with two equivalent B(1)Mo6 octahedra, corners with four equivalent C(1)Mo6 octahedra, edges with two equivalent Fe(2)Fe6Mo6 cuboctahedra, and edges with four equivalent Fe(1)Fe6Mo6 cuboctahedra. The corner-sharing octahedral tilt angles range from 48-49°. C(1) is bonded to two equivalent Mo(2) and four equivalent Mo(1) atoms to form CMo6 octahedra that share corners with two equivalent C(1)Mo6 octahedra, corners with four equivalent B(1)Mo6 octahedra, edges with two equivalent Fe(1)Fe6Mo6 cuboctahedra, and edges with four equivalent Fe(2)Fe6Mo6 cuboctahedra. The corner-sharing octahedral tilt angles range from 47-48°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Fe6BMo6C
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.852
_cell_length_b   7.852
_cell_length_c   7.852
_cell_angle_alpha   120.125
_cell_angle_beta   119.832
_cell_angle_gamma   90.038
_symmetry_Int_Tables_number   1
_cell_volume   342.457
_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
  Fe  Fe0  1  0.000  0.500  0.500  1.0
  Fe  Fe1  1  0.500  0.500  0.000  1.0
  Fe  Fe2  1  0.500  0.000  0.000  1.0
  Fe  Fe3  1  0.500  0.500  0.500  1.0
  Fe  Fe4  1  0.606  0.702  0.904  1.0
  Fe  Fe5  1  0.298  0.702  0.596  1.0
  Fe  Fe6  1  0.298  0.394  0.596  1.0
  Fe  Fe7  1  0.298  0.702  0.904  1.0
  Fe  Fe8  1  0.394  0.298  0.096  1.0
  Fe  Fe9  1  0.702  0.298  0.404  1.0
  Fe  Fe10  1  0.702  0.606  0.404  1.0
  Fe  Fe11  1  0.702  0.298  0.096  1.0
  B  B12  1  0.000  0.500  0.000  1.0
  B  B13  1  0.000  0.000  0.500  1.0
  Mo  Mo14  1  0.333  0.077  0.658  1.0
  Mo  Mo15  1  0.333  0.674  0.255  1.0
  Mo  Mo16  1  0.327  0.077  0.250  1.0
  Mo  Mo17  1  0.919  0.674  0.842  1.0
  Mo  Mo18  1  0.919  0.077  0.245  1.0
  Mo  Mo19  1  0.919  0.669  0.250  1.0
  Mo  Mo20  1  0.667  0.923  0.342  1.0
  Mo  Mo21  1  0.667  0.326  0.745  1.0
  Mo  Mo22  1  0.673  0.923  0.750  1.0
  Mo  Mo23  1  0.081  0.326  0.158  1.0
  Mo  Mo24  1  0.081  0.923  0.755  1.0
  Mo  Mo25  1  0.081  0.331  0.750  1.0
  C  C26  1  0.500  0.000  0.500  1.0
  C  C27  1  0.000  0.000  0.000  1.0
[/CIF]
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