The material structure described by Y12(MnC3)5 crystallizes in the hexagonal P-62m space group. There are three inequivalent Y sites. In the first Y site, Y(1) is bonded in a rectangular see-saw-like geometry to two equivalent C(2) and two equivalent C(4) atoms. In the second Y site, Y(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 corner and edge-sharing YC5 square pyramids. In the third Y site, Y(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 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 Y(2), two equivalent Y(3), one Mn(1), and one C(3) atom. In the second C site, C(2) is bonded to two equivalent Y(1), two equivalent Y(2), and two equivalent Mn(1) atoms to form CY4Mn2 octahedra that share corners with four equivalent C(2)Y4Mn2 octahedra and edges with four equivalent C(4)Y5Mn octahedra. The corner-sharing octahedral tilt angles range from 0-32°. In the third C site, C(3) is bonded in a 5-coordinate geometry to two equivalent Y(2), two equivalent Y(3), and one C(1) atom. In the fourth C site, C(4) is bonded to one Y(1), two equivalent Y(2), two equivalent Y(3), and one Mn(2) atom to form distorted CY5Mn octahedra that share corners with five equivalent C(4)Y5Mn octahedra, edges with two equivalent C(2)Y4Mn2 octahedra, and edges with three equivalent C(4)Y5Mn octahedra. The corner-sharing octahedral tilt angles range from 10-41°. is represented by the CIF card [CIF]
data_Y12(MnC3)5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.063
_cell_length_b   10.486
_cell_length_c   10.486
_cell_angle_alpha   120.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   482.188
_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
  Y  Y0  1  0.500  0.206  0.206  1.0
  Y  Y1  1  0.500  0.000  0.794  1.0
  Y  Y2  1  0.500  0.794  1.000  1.0
  Y  Y3  1  1.000  0.730  0.185  1.0
  Y  Y4  1  0.000  0.455  0.270  1.0
  Y  Y5  1  0.000  0.545  0.815  1.0
  Y  Y6  1  0.000  0.815  0.545  1.0
  Y  Y7  1  1.000  0.185  0.730  1.0
  Y  Y8  1  0.000  0.270  0.455  1.0
  Y  Y9  1  0.500  0.571  0.571  1.0
  Y  Y10  1  0.500  0.000  0.429  1.0
  Y  Y11  1  0.500  0.429  1.000  1.0
  Mn  Mn12  1  1.000  0.846  0.846  1.0
  Mn  Mn13  1  0.000  1.000  0.154  1.0
  Mn  Mn14  1  0.000  0.154  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  0.673  0.673  1.0
  C  C18  1  1.000  0.000  0.327  1.0
  C  C19  1  1.000  0.327  1.000  1.0
  C  C20  1  0.000  0.205  0.205  1.0
  C  C21  1  0.000  0.000  0.795  1.0
  C  C22  1  1.000  0.795  1.000  1.0
  C  C23  1  0.000  0.545  0.545  1.0
  C  C24  1  1.000  0.000  0.455  1.0
  C  C25  1  0.000  0.455  1.000  1.0
  C  C26  1  0.500  0.719  0.197  1.0
  C  C27  1  0.500  0.479  0.281  1.0
  C  C28  1  0.500  0.521  0.803  1.0
  C  C29  1  0.500  0.803  0.521  1.0
  C  C30  1  0.500  0.197  0.719  1.0
  C  C31  1  0.500  0.281  0.479  1.0
[/CIF]
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The material structure described by Y12(MnC3)5 crystallizes in the hexagonal P-62m space group. There are three inequivalent Y sites. In the first Y site, Y(1) is bonded in a rectangular see-saw-like geometry to two equivalent C(2) and two equivalent C(4) atoms. In the second Y site, Y(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 corner and edge-sharing YC5 square pyramids. In the third Y site, Y(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 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 Y(2), two equivalent Y(3), one Mn(1), and one C(3) atom. In the second C site, C(2) is bonded to two equivalent Y(1), two equivalent Y(2), and two equivalent Mn(1) atoms to form CY4Mn2 octahedra that share corners with four equivalent C(2)Y4Mn2 octahedra and edges with four equivalent C(4)Y5Mn octahedra. The corner-sharing octahedral tilt angles range from 0-32°. In the third C site, C(3) is bonded in a 5-coordinate geometry to two equivalent Y(2), two equivalent Y(3), and one C(1) atom. In the fourth C site, C(4) is bonded to one Y(1), two equivalent Y(2), two equivalent Y(3), and one Mn(2) atom to form distorted CY5Mn octahedra that share corners with five equivalent C(4)Y5Mn octahedra, edges with two equivalent C(2)Y4Mn2 octahedra, and edges with three equivalent C(4)Y5Mn octahedra. The corner-sharing octahedral tilt angles range from 10-41°. is represented by the CIF card [CIF]
data_Y12(MnC3)5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.063
_cell_length_b   10.486
_cell_length_c   10.486
_cell_angle_alpha   120.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   482.188
_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
  Y  Y0  1  0.500  0.206  0.206  1.0
  Y  Y1  1  0.500  0.000  0.794  1.0
  Y  Y2  1  0.500  0.794  1.000  1.0
  Y  Y3  1  1.000  0.730  0.185  1.0
  Y  Y4  1  0.000  0.455  0.270  1.0
  Y  Y5  1  0.000  0.545  0.815  1.0
  Y  Y6  1  0.000  0.815  0.545  1.0
  Y  Y7  1  1.000  0.185  0.730  1.0
  Y  Y8  1  0.000  0.270  0.455  1.0
  Y  Y9  1  0.500  0.571  0.571  1.0
  Y  Y10  1  0.500  0.000  0.429  1.0
  Y  Y11  1  0.500  0.429  1.000  1.0
  Mn  Mn12  1  1.000  0.846  0.846  1.0
  Mn  Mn13  1  0.000  1.000  0.154  1.0
  Mn  Mn14  1  0.000  0.154  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  0.673  0.673  1.0
  C  C18  1  1.000  0.000  0.327  1.0
  C  C19  1  1.000  0.327  1.000  1.0
  C  C20  1  0.000  0.205  0.205  1.0
  C  C21  1  0.000  0.000  0.795  1.0
  C  C22  1  1.000  0.795  1.000  1.0
  C  C23  1  0.000  0.545  0.545  1.0
  C  C24  1  1.000  0.000  0.455  1.0
  C  C25  1  0.000  0.455  1.000  1.0
  C  C26  1  0.500  0.719  0.197  1.0
  C  C27  1  0.500  0.479  0.281  1.0
  C  C28  1  0.500  0.521  0.803  1.0
  C  C29  1  0.500  0.803  0.521  1.0
  C  C30  1  0.500  0.197  0.719  1.0
  C  C31  1  0.500  0.281  0.479  1.0
[/CIF]
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