The crystal structure described by Dy12(MnC3)5 crystallizes in the hexagonal P-62m space group. There are three inequivalent Dy sites. In the first Dy site, Dy(1) is bonded to one C(2), one C(3), one C(4), and two equivalent C(1) atoms to form a mixture of distorted edge and corner-sharing DyC5 square pyramids. In the second Dy site, Dy(2) is bonded in a 8-coordinate geometry to two equivalent C(2), two equivalent C(3), and four equivalent C(1) atoms. In the third Dy site, Dy(3) is bonded in a rectangular see-saw-like geometry to two equivalent C(1) and two equivalent C(4) atoms. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded in a 3-coordinate geometry to one C(2) and two equivalent C(4) atoms. In the second Mn site, Mn(2) is bonded in a trigonal planar geometry to three equivalent C(1) atoms. There are four inequivalent C sites. In the first C site, C(1) is bonded to one Dy(3), two equivalent Dy(1), two equivalent Dy(2), and one Mn(2) atom to form distorted CDy5Mn octahedra that share corners with five equivalent C(1)Dy5Mn octahedra, edges with two equivalent C(4)Dy4Mn2 octahedra, and edges with three equivalent C(1)Dy5Mn octahedra. The corner-sharing octahedral tilt angles range from 9-41°. In the second C site, C(2) is bonded in a 6-coordinate geometry to two equivalent Dy(1), two equivalent Dy(2), one Mn(1), and one C(3) atom. In the third C site, C(3) is bonded in a 5-coordinate geometry to two equivalent Dy(1), two equivalent Dy(2), and one C(2) atom. In the fourth C site, C(4) is bonded to two equivalent Dy(1), two equivalent Dy(3), and two equivalent Mn(1) atoms to form CDy4Mn2 octahedra that share corners with four equivalent C(4)Dy4Mn2 octahedra and edges with four equivalent C(1)Dy5Mn octahedra. The corner-sharing octahedral tilt angles range from 0-32°. is represented by the CIF card [CIF]
data_Dy12(MnC3)5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.448
_cell_length_b   10.448
_cell_length_c   5.052
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   477.548
_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
  Dy  Dy0  1  0.270  0.456  0.000  1.0
  Dy  Dy1  1  0.186  0.730  0.000  1.0
  Dy  Dy2  1  0.544  0.814  0.000  1.0
  Dy  Dy3  1  0.814  0.544  0.000  1.0
  Dy  Dy4  1  0.730  0.186  0.000  1.0
  Dy  Dy5  1  0.456  0.270  0.000  1.0
  Dy  Dy6  1  0.429  0.000  0.500  1.0
  Dy  Dy7  1  0.572  0.572  0.500  1.0
  Dy  Dy8  1  1.000  0.429  0.500  1.0
  Dy  Dy9  1  0.794  1.000  0.500  1.0
  Dy  Dy10  1  0.206  0.206  0.500  1.0
  Dy  Dy11  1  1.000  0.794  0.500  1.0
  Mn  Mn12  1  0.154  1.000  1.000  1.0
  Mn  Mn13  1  0.846  0.846  0.000  1.0
  Mn  Mn14  1  1.000  0.154  1.000  1.0
  Mn  Mn15  1  0.333  0.667  0.500  1.0
  Mn  Mn16  1  0.667  0.333  0.500  1.0
  C  C17  1  0.282  0.478  0.500  1.0
  C  C18  1  0.196  0.718  0.500  1.0
  C  C19  1  0.522  0.804  0.500  1.0
  C  C20  1  0.804  0.522  0.500  1.0
  C  C21  1  0.718  0.196  0.500  1.0
  C  C22  1  0.478  0.282  0.500  1.0
  C  C23  1  0.327  1.000  0.000  1.0
  C  C24  1  0.673  0.673  0.000  1.0
  C  C25  1  1.000  0.327  1.000  1.0
  C  C26  1  0.456  0.000  0.000  1.0
  C  C27  1  0.544  0.544  0.000  1.0
  C  C28  1  1.000  0.456  0.000  1.0
  C  C29  1  0.794  1.000  1.000  1.0
  C  C30  1  0.206  0.206  1.000  1.0
  C  C31  1  1.000  0.794  0.000  1.0
[/CIF]
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The crystal structure described by Dy12(MnC3)5 crystallizes in the hexagonal P-62m space group. There are three inequivalent Dy sites. In the first Dy site, Dy(1) is bonded to one C(2), one C(3), one C(4), and two equivalent C(1) atoms to form a mixture of distorted edge and corner-sharing DyC5 square pyramids. In the second Dy site, Dy(2) is bonded in a 8-coordinate geometry to two equivalent C(2), two equivalent C(3), and four equivalent C(1) atoms. In the third Dy site, Dy(3) is bonded in a rectangular see-saw-like geometry to two equivalent C(1) and two equivalent C(4) atoms. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded in a 3-coordinate geometry to one C(2) and two equivalent C(4) atoms. In the second Mn site, Mn(2) is bonded in a trigonal planar geometry to three equivalent C(1) atoms. There are four inequivalent C sites. In the first C site, C(1) is bonded to one Dy(3), two equivalent Dy(1), two equivalent Dy(2), and one Mn(2) atom to form distorted CDy5Mn octahedra that share corners with five equivalent C(1)Dy5Mn octahedra, edges with two equivalent C(4)Dy4Mn2 octahedra, and edges with three equivalent C(1)Dy5Mn octahedra. The corner-sharing octahedral tilt angles range from 9-41°. In the second C site, C(2) is bonded in a 6-coordinate geometry to two equivalent Dy(1), two equivalent Dy(2), one Mn(1), and one C(3) atom. In the third C site, C(3) is bonded in a 5-coordinate geometry to two equivalent Dy(1), two equivalent Dy(2), and one C(2) atom. In the fourth C site, C(4) is bonded to two equivalent Dy(1), two equivalent Dy(3), and two equivalent Mn(1) atoms to form CDy4Mn2 octahedra that share corners with four equivalent C(4)Dy4Mn2 octahedra and edges with four equivalent C(1)Dy5Mn octahedra. The corner-sharing octahedral tilt angles range from 0-32°. is represented by the CIF card [CIF]
data_Dy12(MnC3)5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.448
_cell_length_b   10.448
_cell_length_c   5.052
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   477.548
_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
  Dy  Dy0  1  0.270  0.456  0.000  1.0
  Dy  Dy1  1  0.186  0.730  0.000  1.0
  Dy  Dy2  1  0.544  0.814  0.000  1.0
  Dy  Dy3  1  0.814  0.544  0.000  1.0
  Dy  Dy4  1  0.730  0.186  0.000  1.0
  Dy  Dy5  1  0.456  0.270  0.000  1.0
  Dy  Dy6  1  0.429  0.000  0.500  1.0
  Dy  Dy7  1  0.572  0.572  0.500  1.0
  Dy  Dy8  1  1.000  0.429  0.500  1.0
  Dy  Dy9  1  0.794  1.000  0.500  1.0
  Dy  Dy10  1  0.206  0.206  0.500  1.0
  Dy  Dy11  1  1.000  0.794  0.500  1.0
  Mn  Mn12  1  0.154  1.000  1.000  1.0
  Mn  Mn13  1  0.846  0.846  0.000  1.0
  Mn  Mn14  1  1.000  0.154  1.000  1.0
  Mn  Mn15  1  0.333  0.667  0.500  1.0
  Mn  Mn16  1  0.667  0.333  0.500  1.0
  C  C17  1  0.282  0.478  0.500  1.0
  C  C18  1  0.196  0.718  0.500  1.0
  C  C19  1  0.522  0.804  0.500  1.0
  C  C20  1  0.804  0.522  0.500  1.0
  C  C21  1  0.718  0.196  0.500  1.0
  C  C22  1  0.478  0.282  0.500  1.0
  C  C23  1  0.327  1.000  0.000  1.0
  C  C24  1  0.673  0.673  0.000  1.0
  C  C25  1  1.000  0.327  1.000  1.0
  C  C26  1  0.456  0.000  0.000  1.0
  C  C27  1  0.544  0.544  0.000  1.0
  C  C28  1  1.000  0.456  0.000  1.0
  C  C29  1  0.794  1.000  1.000  1.0
  C  C30  1  0.206  0.206  1.000  1.0
  C  C31  1  1.000  0.794  0.000  1.0
[/CIF]
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