The crystal structure described by Mo6Fe11C5 crystallizes in the monoclinic C2/m space group. There are two inequivalent Mo sites. In the first Mo site, Mo(1) is bonded in a 2-coordinate geometry to one Fe(5), one C(2), and two equivalent C(1) atoms. In the second Mo site, Mo(2) is bonded in a 2-coordinate geometry to one Fe(5) and two equivalent C(1) atoms. There are five inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a distorted water-like geometry to one Fe(5) and two equivalent C(1) atoms. In the second Fe site, Fe(2) is bonded in a distorted bent 150 degrees geometry to one Fe(5) and two equivalent C(1) atoms. In the third Fe site, Fe(3) is bonded in a single-bond geometry to one C(2) atom. In the fourth Fe site, Fe(4) is bonded in a bent 150 degrees geometry to two equivalent C(1) atoms. In the fifth Fe site, Fe(5) is bonded to two equivalent Mo(2), four equivalent Mo(1), two equivalent Fe(2), and four equivalent Fe(1) atoms to form FeFe6Mo6 cuboctahedra that share edges with two equivalent C(2)Fe2Mo4 octahedra. There are two inequivalent C sites. In the first C site, C(1) is bonded in a 7-coordinate geometry to one Mo(2), two equivalent Mo(1), one Fe(2), one Fe(4), and two equivalent Fe(1) atoms. In the second C site, C(2) is bonded to four equivalent Mo(1) and two equivalent Fe(3) atoms to form CFe2Mo4 octahedra that share edges with two equivalent Fe(5)Fe6Mo6 cuboctahedra. is represented by the CIF file [CIF]
data_Fe11Mo6C5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.562
_cell_length_b   6.695
_cell_length_c   6.695
_cell_angle_alpha   69.725
_cell_angle_beta   65.220
_cell_angle_gamma   65.220
_symmetry_Int_Tables_number   1
_cell_volume   237.198
_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
  Fe  Fe0  1  0.627  0.808  0.476  1.0
  Fe  Fe1  1  0.205  0.237  0.237  1.0
  Fe  Fe2  1  0.373  0.192  0.524  1.0
  Fe  Fe3  1  0.627  0.476  0.808  1.0
  Fe  Fe4  1  0.337  0.865  0.865  1.0
  Fe  Fe5  1  0.663  0.135  0.135  1.0
  Fe  Fe6  1  0.500  0.165  0.835  1.0
  Fe  Fe7  1  0.795  0.763  0.763  1.0
  Fe  Fe8  1  0.000  0.500  0.500  1.0
  Fe  Fe9  1  0.373  0.524  0.192  1.0
  Fe  Fe10  1  0.500  0.835  0.165  1.0
  Mo  Mo11  1  0.960  0.686  0.083  1.0
  Mo  Mo12  1  0.040  0.917  0.314  1.0
  Mo  Mo13  1  0.960  0.083  0.686  1.0
  Mo  Mo14  1  0.715  0.380  0.380  1.0
  Mo  Mo15  1  0.040  0.314  0.917  1.0
  Mo  Mo16  1  0.285  0.620  0.620  1.0
  C  C17  1  0.693  0.559  0.043  1.0
  C  C18  1  0.307  0.957  0.441  1.0
  C  C19  1  0.000  0.000  0.000  1.0
  C  C20  1  0.307  0.441  0.957  1.0
  C  C21  1  0.693  0.043  0.559  1.0
[/CIF]
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The crystal structure described by Mo6Fe11C5 crystallizes in the monoclinic C2/m space group. There are two inequivalent Mo sites. In the first Mo site, Mo(1) is bonded in a 2-coordinate geometry to one Fe(5), one C(2), and two equivalent C(1) atoms. In the second Mo site, Mo(2) is bonded in a 2-coordinate geometry to one Fe(5) and two equivalent C(1) atoms. There are five inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a distorted water-like geometry to one Fe(5) and two equivalent C(1) atoms. In the second Fe site, Fe(2) is bonded in a distorted bent 150 degrees geometry to one Fe(5) and two equivalent C(1) atoms. In the third Fe site, Fe(3) is bonded in a single-bond geometry to one C(2) atom. In the fourth Fe site, Fe(4) is bonded in a bent 150 degrees geometry to two equivalent C(1) atoms. In the fifth Fe site, Fe(5) is bonded to two equivalent Mo(2), four equivalent Mo(1), two equivalent Fe(2), and four equivalent Fe(1) atoms to form FeFe6Mo6 cuboctahedra that share edges with two equivalent C(2)Fe2Mo4 octahedra. There are two inequivalent C sites. In the first C site, C(1) is bonded in a 7-coordinate geometry to one Mo(2), two equivalent Mo(1), one Fe(2), one Fe(4), and two equivalent Fe(1) atoms. In the second C site, C(2) is bonded to four equivalent Mo(1) and two equivalent Fe(3) atoms to form CFe2Mo4 octahedra that share edges with two equivalent Fe(5)Fe6Mo6 cuboctahedra. is represented by the CIF file [CIF]
data_Fe11Mo6C5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.562
_cell_length_b   6.695
_cell_length_c   6.695
_cell_angle_alpha   69.725
_cell_angle_beta   65.220
_cell_angle_gamma   65.220
_symmetry_Int_Tables_number   1
_cell_volume   237.198
_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
  Fe  Fe0  1  0.627  0.808  0.476  1.0
  Fe  Fe1  1  0.205  0.237  0.237  1.0
  Fe  Fe2  1  0.373  0.192  0.524  1.0
  Fe  Fe3  1  0.627  0.476  0.808  1.0
  Fe  Fe4  1  0.337  0.865  0.865  1.0
  Fe  Fe5  1  0.663  0.135  0.135  1.0
  Fe  Fe6  1  0.500  0.165  0.835  1.0
  Fe  Fe7  1  0.795  0.763  0.763  1.0
  Fe  Fe8  1  0.000  0.500  0.500  1.0
  Fe  Fe9  1  0.373  0.524  0.192  1.0
  Fe  Fe10  1  0.500  0.835  0.165  1.0
  Mo  Mo11  1  0.960  0.686  0.083  1.0
  Mo  Mo12  1  0.040  0.917  0.314  1.0
  Mo  Mo13  1  0.960  0.083  0.686  1.0
  Mo  Mo14  1  0.715  0.380  0.380  1.0
  Mo  Mo15  1  0.040  0.314  0.917  1.0
  Mo  Mo16  1  0.285  0.620  0.620  1.0
  C  C17  1  0.693  0.559  0.043  1.0
  C  C18  1  0.307  0.957  0.441  1.0
  C  C19  1  0.000  0.000  0.000  1.0
  C  C20  1  0.307  0.441  0.957  1.0
  C  C21  1  0.693  0.043  0.559  1.0
[/CIF]
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