The compound described by CMn4MoSi crystallizes in the orthorhombic Cmc2_1 space group. Mo(1) is bonded in a 1-coordinate geometry to one Mn(3), three equivalent Si(1), and one C(1) atom. There are five inequivalent Mn sites. In the first Mn site, Mn(1) is bonded in a 2-coordinate geometry to two equivalent Si(1), one C(1), and one C(2) atom. In the second Mn site, Mn(2) is bonded in a distorted water-like geometry to two equivalent Si(1), one C(1), and one C(2) atom. In the third Mn site, Mn(3) is bonded in a 6-coordinate geometry to two equivalent Mo(1), two equivalent Si(1), one C(1), and one C(2) atom. In the fourth Mn site, Mn(4) is bonded in a 2-coordinate geometry to two equivalent Si(1), one C(1), and one C(2) atom. In the fifth Mn site, Mn(5) is bonded in a distorted single-bond geometry to three equivalent Si(1) and one C(2) atom. Si(1) is bonded to three equivalent Mo(1), one Mn(3), one Mn(4), two equivalent Mn(1), two equivalent Mn(2), and three equivalent Mn(5) atoms to form a mixture of distorted face, corner, and edge-sharing SiMn9Mo3 cuboctahedra. There are two inequivalent C sites. In the first C site, C(1) is bonded in a 7-coordinate geometry to two equivalent Mo(1), one Mn(3), one Mn(4), two equivalent Mn(1), and two equivalent Mn(2) atoms. In the second C site, C(2) is bonded in a 8-coordinate geometry to one Mn(3), one Mn(4), two equivalent Mn(1), two equivalent Mn(2), and two equivalent Mn(5) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Mn4SiMoC
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.501
_cell_length_b   6.501
_cell_length_c   7.637
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   103.174
_symmetry_Int_Tables_number   1
_cell_volume   314.253
_cell_formula_units_Z   4
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
  Mn  Mn0  1  0.947  0.702  0.164  1.0
  Mn  Mn1  1  0.702  0.947  0.164  1.0
  Mn  Mn2  1  0.053  0.298  0.664  1.0
  Mn  Mn3  1  0.298  0.053  0.664  1.0
  Mn  Mn4  1  0.122  0.872  0.917  1.0
  Mn  Mn5  1  0.872  0.122  0.917  1.0
  Mn  Mn6  1  0.878  0.128  0.417  1.0
  Mn  Mn7  1  0.128  0.878  0.417  1.0
  Mn  Mn8  1  0.551  0.551  0.158  1.0
  Mn  Mn9  1  0.449  0.449  0.658  1.0
  Mn  Mn10  1  0.879  0.879  0.671  1.0
  Mn  Mn11  1  0.121  0.121  0.171  1.0
  Mn  Mn12  1  0.810  0.515  0.852  1.0
  Mn  Mn13  1  0.515  0.810  0.852  1.0
  Mn  Mn14  1  0.190  0.485  0.352  1.0
  Mn  Mn15  1  0.485  0.190  0.352  1.0
  Si  Si16  1  0.170  0.665  0.668  1.0
  Si  Si17  1  0.665  0.170  0.668  1.0
  Si  Si18  1  0.830  0.335  0.168  1.0
  Si  Si19  1  0.335  0.830  0.168  1.0
  Mo  Mo20  1  0.809  0.515  0.479  1.0
  Mo  Mo21  1  0.515  0.809  0.479  1.0
  Mo  Mo22  1  0.191  0.485  0.979  1.0
  Mo  Mo23  1  0.485  0.191  0.979  1.0
  C  C24  1  0.819  0.819  0.372  1.0
  C  C25  1  0.181  0.181  0.872  1.0
  C  C26  1  0.804  0.804  0.955  1.0
  C  C27  1  0.196  0.196  0.455  1.0
[/CIF]
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The compound described by CMn4MoSi crystallizes in the orthorhombic Cmc2_1 space group. Mo(1) is bonded in a 1-coordinate geometry to one Mn(3), three equivalent Si(1), and one C(1) atom. There are five inequivalent Mn sites. In the first Mn site, Mn(1) is bonded in a 2-coordinate geometry to two equivalent Si(1), one C(1), and one C(2) atom. In the second Mn site, Mn(2) is bonded in a distorted water-like geometry to two equivalent Si(1), one C(1), and one C(2) atom. In the third Mn site, Mn(3) is bonded in a 6-coordinate geometry to two equivalent Mo(1), two equivalent Si(1), one C(1), and one C(2) atom. In the fourth Mn site, Mn(4) is bonded in a 2-coordinate geometry to two equivalent Si(1), one C(1), and one C(2) atom. In the fifth Mn site, Mn(5) is bonded in a distorted single-bond geometry to three equivalent Si(1) and one C(2) atom. Si(1) is bonded to three equivalent Mo(1), one Mn(3), one Mn(4), two equivalent Mn(1), two equivalent Mn(2), and three equivalent Mn(5) atoms to form a mixture of distorted face, corner, and edge-sharing SiMn9Mo3 cuboctahedra. There are two inequivalent C sites. In the first C site, C(1) is bonded in a 7-coordinate geometry to two equivalent Mo(1), one Mn(3), one Mn(4), two equivalent Mn(1), and two equivalent Mn(2) atoms. In the second C site, C(2) is bonded in a 8-coordinate geometry to one Mn(3), one Mn(4), two equivalent Mn(1), two equivalent Mn(2), and two equivalent Mn(5) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Mn4SiMoC
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.501
_cell_length_b   6.501
_cell_length_c   7.637
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   103.174
_symmetry_Int_Tables_number   1
_cell_volume   314.253
_cell_formula_units_Z   4
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
  Mn  Mn0  1  0.947  0.702  0.164  1.0
  Mn  Mn1  1  0.702  0.947  0.164  1.0
  Mn  Mn2  1  0.053  0.298  0.664  1.0
  Mn  Mn3  1  0.298  0.053  0.664  1.0
  Mn  Mn4  1  0.122  0.872  0.917  1.0
  Mn  Mn5  1  0.872  0.122  0.917  1.0
  Mn  Mn6  1  0.878  0.128  0.417  1.0
  Mn  Mn7  1  0.128  0.878  0.417  1.0
  Mn  Mn8  1  0.551  0.551  0.158  1.0
  Mn  Mn9  1  0.449  0.449  0.658  1.0
  Mn  Mn10  1  0.879  0.879  0.671  1.0
  Mn  Mn11  1  0.121  0.121  0.171  1.0
  Mn  Mn12  1  0.810  0.515  0.852  1.0
  Mn  Mn13  1  0.515  0.810  0.852  1.0
  Mn  Mn14  1  0.190  0.485  0.352  1.0
  Mn  Mn15  1  0.485  0.190  0.352  1.0
  Si  Si16  1  0.170  0.665  0.668  1.0
  Si  Si17  1  0.665  0.170  0.668  1.0
  Si  Si18  1  0.830  0.335  0.168  1.0
  Si  Si19  1  0.335  0.830  0.168  1.0
  Mo  Mo20  1  0.809  0.515  0.479  1.0
  Mo  Mo21  1  0.515  0.809  0.479  1.0
  Mo  Mo22  1  0.191  0.485  0.979  1.0
  Mo  Mo23  1  0.485  0.191  0.979  1.0
  C  C24  1  0.819  0.819  0.372  1.0
  C  C25  1  0.181  0.181  0.872  1.0
  C  C26  1  0.804  0.804  0.955  1.0
  C  C27  1  0.196  0.196  0.455  1.0
[/CIF]
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