The material structure described by Nd12(MnC3)5 crystallizes in the hexagonal P-62m space group. There are three inequivalent Nd sites. In the first Nd site, Nd(1) is bonded in a rectangular see-saw-like geometry to two equivalent C(2) and two equivalent C(4) atoms. In the second Nd site, Nd(2) is bonded in a 5-coordinate geometry to one C(1), one C(2), two equivalent C(3), and two equivalent C(4) atoms. In the third Nd site, Nd(3) is bonded to two equivalent C(1), two equivalent C(3), and four equivalent C(4) atoms to form a mixture of distorted corner and edge-sharing NdC8 hexagonal bipyramids. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded in a distorted trigonal non-coplanar geometry to one C(1) and two equivalent C(2) atoms. In the second Mn site, Mn(2) is bonded in a trigonal planar geometry to three equivalent C(4) atoms. There are four inequivalent C sites. In the first C site, C(1) is bonded in a 6-coordinate geometry to two equivalent Nd(2), two equivalent Nd(3), one Mn(1), and one C(3) atom. In the second C site, C(2) is bonded to two equivalent Nd(1), two equivalent Nd(2), and two equivalent Mn(1) atoms to form CNd4Mn2 octahedra that share corners with four equivalent C(2)Nd4Mn2 octahedra and edges with four equivalent C(4)Nd5Mn octahedra. The corner-sharing octahedral tilt angles range from 4-34°. In the third C site, C(3) is bonded in a 7-coordinate geometry to two equivalent Nd(3), four equivalent Nd(2), and one C(1) atom. In the fourth C site, C(4) is bonded to one Nd(1), two equivalent Nd(2), two equivalent Nd(3), and one Mn(2) atom to form distorted CNd5Mn octahedra that share corners with five equivalent C(4)Nd5Mn octahedra, edges with two equivalent C(2)Nd4Mn2 octahedra, and edges with three equivalent C(4)Nd5Mn octahedra. The corner-sharing octahedral tilt angles range from 10-37°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Nd12(MnC3)5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.331
_cell_length_b   10.769
_cell_length_c   10.769
_cell_angle_alpha   120.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   535.391
_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
  Nd  Nd0  1  0.500  0.207  0.207  1.0
  Nd  Nd1  1  0.500  1.000  0.793  1.0
  Nd  Nd2  1  0.500  0.793  1.000  1.0
  Nd  Nd3  1  0.000  0.729  0.187  1.0
  Nd  Nd4  1  0.000  0.458  0.271  1.0
  Nd  Nd5  1  1.000  0.542  0.813  1.0
  Nd  Nd6  1  0.000  0.813  0.542  1.0
  Nd  Nd7  1  1.000  0.187  0.729  1.0
  Nd  Nd8  1  1.000  0.271  0.458  1.0
  Nd  Nd9  1  0.500  0.577  0.577  1.0
  Nd  Nd10  1  0.500  0.000  0.423  1.0
  Nd  Nd11  1  0.500  0.423  1.000  1.0
  Mn  Mn12  1  0.000  0.847  0.847  1.0
  Mn  Mn13  1  1.000  1.000  0.153  1.0
  Mn  Mn14  1  0.000  0.153  1.000  1.0
  Mn  Mn15  1  0.500  0.667  0.333  1.0
  Mn  Mn16  1  0.500  0.333  0.667  1.0
  C  C17  1  1.000  0.677  0.677  1.0
  C  C18  1  0.000  0.000  0.323  1.0
  C  C19  1  0.000  0.323  1.000  1.0
  C  C20  1  0.000  0.199  0.199  1.0
  C  C21  1  1.000  1.000  0.801  1.0
  C  C22  1  0.000  0.801  1.000  1.0
  C  C23  1  1.000  0.553  0.553  1.0
  C  C24  1  1.000  1.000  0.447  1.0
  C  C25  1  1.000  0.447  0.000  1.0
  C  C26  1  0.500  0.714  0.198  1.0
  C  C27  1  0.500  0.484  0.286  1.0
  C  C28  1  0.500  0.516  0.802  1.0
  C  C29  1  0.500  0.802  0.516  1.0
  C  C30  1  0.500  0.198  0.714  1.0
  C  C31  1  0.500  0.286  0.484  1.0
[/CIF]
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The material structure described by Nd12(MnC3)5 crystallizes in the hexagonal P-62m space group. There are three inequivalent Nd sites. In the first Nd site, Nd(1) is bonded in a rectangular see-saw-like geometry to two equivalent C(2) and two equivalent C(4) atoms. In the second Nd site, Nd(2) is bonded in a 5-coordinate geometry to one C(1), one C(2), two equivalent C(3), and two equivalent C(4) atoms. In the third Nd site, Nd(3) is bonded to two equivalent C(1), two equivalent C(3), and four equivalent C(4) atoms to form a mixture of distorted corner and edge-sharing NdC8 hexagonal bipyramids. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded in a distorted trigonal non-coplanar geometry to one C(1) and two equivalent C(2) atoms. In the second Mn site, Mn(2) is bonded in a trigonal planar geometry to three equivalent C(4) atoms. There are four inequivalent C sites. In the first C site, C(1) is bonded in a 6-coordinate geometry to two equivalent Nd(2), two equivalent Nd(3), one Mn(1), and one C(3) atom. In the second C site, C(2) is bonded to two equivalent Nd(1), two equivalent Nd(2), and two equivalent Mn(1) atoms to form CNd4Mn2 octahedra that share corners with four equivalent C(2)Nd4Mn2 octahedra and edges with four equivalent C(4)Nd5Mn octahedra. The corner-sharing octahedral tilt angles range from 4-34°. In the third C site, C(3) is bonded in a 7-coordinate geometry to two equivalent Nd(3), four equivalent Nd(2), and one C(1) atom. In the fourth C site, C(4) is bonded to one Nd(1), two equivalent Nd(2), two equivalent Nd(3), and one Mn(2) atom to form distorted CNd5Mn octahedra that share corners with five equivalent C(4)Nd5Mn octahedra, edges with two equivalent C(2)Nd4Mn2 octahedra, and edges with three equivalent C(4)Nd5Mn octahedra. The corner-sharing octahedral tilt angles range from 10-37°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Nd12(MnC3)5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.331
_cell_length_b   10.769
_cell_length_c   10.769
_cell_angle_alpha   120.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   535.391
_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
  Nd  Nd0  1  0.500  0.207  0.207  1.0
  Nd  Nd1  1  0.500  1.000  0.793  1.0
  Nd  Nd2  1  0.500  0.793  1.000  1.0
  Nd  Nd3  1  0.000  0.729  0.187  1.0
  Nd  Nd4  1  0.000  0.458  0.271  1.0
  Nd  Nd5  1  1.000  0.542  0.813  1.0
  Nd  Nd6  1  0.000  0.813  0.542  1.0
  Nd  Nd7  1  1.000  0.187  0.729  1.0
  Nd  Nd8  1  1.000  0.271  0.458  1.0
  Nd  Nd9  1  0.500  0.577  0.577  1.0
  Nd  Nd10  1  0.500  0.000  0.423  1.0
  Nd  Nd11  1  0.500  0.423  1.000  1.0
  Mn  Mn12  1  0.000  0.847  0.847  1.0
  Mn  Mn13  1  1.000  1.000  0.153  1.0
  Mn  Mn14  1  0.000  0.153  1.000  1.0
  Mn  Mn15  1  0.500  0.667  0.333  1.0
  Mn  Mn16  1  0.500  0.333  0.667  1.0
  C  C17  1  1.000  0.677  0.677  1.0
  C  C18  1  0.000  0.000  0.323  1.0
  C  C19  1  0.000  0.323  1.000  1.0
  C  C20  1  0.000  0.199  0.199  1.0
  C  C21  1  1.000  1.000  0.801  1.0
  C  C22  1  0.000  0.801  1.000  1.0
  C  C23  1  1.000  0.553  0.553  1.0
  C  C24  1  1.000  1.000  0.447  1.0
  C  C25  1  1.000  0.447  0.000  1.0
  C  C26  1  0.500  0.714  0.198  1.0
  C  C27  1  0.500  0.484  0.286  1.0
  C  C28  1  0.500  0.516  0.802  1.0
  C  C29  1  0.500  0.802  0.516  1.0
  C  C30  1  0.500  0.198  0.714  1.0
  C  C31  1  0.500  0.286  0.484  1.0
[/CIF]
.