The material described by Nd12(OsC3)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 to one C(1), one C(2), one C(3), and two equivalent C(4) atoms to form a mixture of distorted edge and corner-sharing NdC5 square pyramids. In the third Nd site, Nd(3) is bonded in a 8-coordinate geometry to two equivalent C(1), two equivalent C(3), and four equivalent C(4) atoms. There are two inequivalent Os sites. In the first Os site, Os(1) is bonded in a distorted trigonal planar geometry to one C(1) and two equivalent C(2) atoms. In the second Os site, Os(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 Os(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 Os(1) atoms to form CNd4Os2 octahedra that share corners with four equivalent C(2)Nd4Os2 octahedra and edges with four equivalent C(4)Nd5Os octahedra. The corner-sharing octahedral tilt angles range from 3-39°. In the third C site, C(3) is bonded in a 5-coordinate geometry to two equivalent Nd(2), two equivalent Nd(3), 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 Os(2) atom to form CNd5Os octahedra that share corners with five equivalent C(4)Nd5Os octahedra, edges with two equivalent C(2)Nd4Os2 octahedra, and edges with three equivalent C(4)Nd5Os octahedra. The corner-sharing octahedral tilt angles range from 7-43°. is represented by the CIF file [CIF]
data_Nd12(OsC3)5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.964
_cell_length_b   10.963
_cell_length_c   5.338
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   555.679
_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  0.793  1.000  0.500  1.0
  Nd  Nd1  1  0.000  0.793  0.500  1.0
  Nd  Nd2  1  0.207  0.207  0.500  1.0
  Nd  Nd3  1  0.273  0.458  0.000  1.0
  Nd  Nd4  1  0.542  0.815  0.000  1.0
  Nd  Nd5  1  0.458  0.273  1.000  1.0
  Nd  Nd6  1  0.185  0.727  0.000  1.0
  Nd  Nd7  1  0.815  0.542  1.000  1.0
  Nd  Nd8  1  0.727  0.185  1.000  1.0
  Nd  Nd9  1  0.428  1.000  0.500  1.0
  Nd  Nd10  1  0.000  0.428  0.500  1.0
  Nd  Nd11  1  0.572  0.572  0.500  1.0
  Os  Os12  1  0.161  1.000  0.000  1.0
  Os  Os13  1  0.000  0.161  0.000  1.0
  Os  Os14  1  0.839  0.839  1.000  1.0
  Os  Os15  1  0.333  0.667  0.500  1.0
  Os  Os16  1  0.667  0.333  0.500  1.0
  C  C17  1  0.331  1.000  0.000  1.0
  C  C18  1  0.000  0.331  0.000  1.0
  C  C19  1  0.669  0.669  1.000  1.0
  C  C20  1  0.800  1.000  1.000  1.0
  C  C21  1  0.000  0.800  1.000  1.0
  C  C22  1  0.200  0.200  0.000  1.0
  C  C23  1  0.453  1.000  1.000  1.0
  C  C24  1  0.000  0.453  0.000  1.0
  C  C25  1  0.547  0.547  1.000  1.0
  C  C26  1  0.288  0.474  0.500  1.0
  C  C27  1  0.526  0.813  0.500  1.0
  C  C28  1  0.474  0.288  0.500  1.0
  C  C29  1  0.187  0.712  0.500  1.0
  C  C30  1  0.813  0.526  0.500  1.0
  C  C31  1  0.712  0.187  0.500  1.0
[/CIF]
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The material described by Nd12(OsC3)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 to one C(1), one C(2), one C(3), and two equivalent C(4) atoms to form a mixture of distorted edge and corner-sharing NdC5 square pyramids. In the third Nd site, Nd(3) is bonded in a 8-coordinate geometry to two equivalent C(1), two equivalent C(3), and four equivalent C(4) atoms. There are two inequivalent Os sites. In the first Os site, Os(1) is bonded in a distorted trigonal planar geometry to one C(1) and two equivalent C(2) atoms. In the second Os site, Os(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 Os(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 Os(1) atoms to form CNd4Os2 octahedra that share corners with four equivalent C(2)Nd4Os2 octahedra and edges with four equivalent C(4)Nd5Os octahedra. The corner-sharing octahedral tilt angles range from 3-39°. In the third C site, C(3) is bonded in a 5-coordinate geometry to two equivalent Nd(2), two equivalent Nd(3), 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 Os(2) atom to form CNd5Os octahedra that share corners with five equivalent C(4)Nd5Os octahedra, edges with two equivalent C(2)Nd4Os2 octahedra, and edges with three equivalent C(4)Nd5Os octahedra. The corner-sharing octahedral tilt angles range from 7-43°. is represented by the CIF file [CIF]
data_Nd12(OsC3)5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.964
_cell_length_b   10.963
_cell_length_c   5.338
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   555.679
_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  0.793  1.000  0.500  1.0
  Nd  Nd1  1  0.000  0.793  0.500  1.0
  Nd  Nd2  1  0.207  0.207  0.500  1.0
  Nd  Nd3  1  0.273  0.458  0.000  1.0
  Nd  Nd4  1  0.542  0.815  0.000  1.0
  Nd  Nd5  1  0.458  0.273  1.000  1.0
  Nd  Nd6  1  0.185  0.727  0.000  1.0
  Nd  Nd7  1  0.815  0.542  1.000  1.0
  Nd  Nd8  1  0.727  0.185  1.000  1.0
  Nd  Nd9  1  0.428  1.000  0.500  1.0
  Nd  Nd10  1  0.000  0.428  0.500  1.0
  Nd  Nd11  1  0.572  0.572  0.500  1.0
  Os  Os12  1  0.161  1.000  0.000  1.0
  Os  Os13  1  0.000  0.161  0.000  1.0
  Os  Os14  1  0.839  0.839  1.000  1.0
  Os  Os15  1  0.333  0.667  0.500  1.0
  Os  Os16  1  0.667  0.333  0.500  1.0
  C  C17  1  0.331  1.000  0.000  1.0
  C  C18  1  0.000  0.331  0.000  1.0
  C  C19  1  0.669  0.669  1.000  1.0
  C  C20  1  0.800  1.000  1.000  1.0
  C  C21  1  0.000  0.800  1.000  1.0
  C  C22  1  0.200  0.200  0.000  1.0
  C  C23  1  0.453  1.000  1.000  1.0
  C  C24  1  0.000  0.453  0.000  1.0
  C  C25  1  0.547  0.547  1.000  1.0
  C  C26  1  0.288  0.474  0.500  1.0
  C  C27  1  0.526  0.813  0.500  1.0
  C  C28  1  0.474  0.288  0.500  1.0
  C  C29  1  0.187  0.712  0.500  1.0
  C  C30  1  0.813  0.526  0.500  1.0
  C  C31  1  0.712  0.187  0.500  1.0
[/CIF]
.