The material structure described by Pr12(ReC3)5 crystallizes in the hexagonal P-62m space group. There are three inequivalent Pr sites. In the first Pr site, Pr(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 corner and edge-sharing PrC5 square pyramids. In the second Pr site, Pr(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 Pr site, Pr(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 Re sites. In the first Re site, Re(1) is bonded in a 3-coordinate geometry to one C(2) and two equivalent C(4) atoms. In the second Re site, Re(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 Pr(3), two equivalent Pr(1), two equivalent Pr(2), and one Re(2) atom to form distorted CPr5Re octahedra that share corners with five equivalent C(1)Pr5Re octahedra, edges with two equivalent C(4)Pr4Re2 octahedra, and edges with three equivalent C(1)Pr5Re octahedra. The corner-sharing octahedral tilt angles range from 7-41°. In the second C site, C(2) is bonded in a 6-coordinate geometry to two equivalent Pr(1), two equivalent Pr(2), one Re(1), and one C(3) atom. In the third C site, C(3) is bonded in a 5-coordinate geometry to two equivalent Pr(1), two equivalent Pr(2), and one C(2) atom. In the fourth C site, C(4) is bonded to two equivalent Pr(1), two equivalent Pr(3), and two equivalent Re(1) atoms to form CPr4Re2 octahedra that share corners with four equivalent C(4)Pr4Re2 octahedra and edges with four equivalent C(1)Pr5Re octahedra. The corner-sharing octahedral tilt angles range from 0-33°. is represented by the CIF file [CIF]
data_Pr12(ReC3)5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.093
_cell_length_b   11.093
_cell_length_c   5.402
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   575.678
_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
  Pr  Pr0  1  0.730  0.187  0.000  1.0
  Pr  Pr1  1  0.813  0.542  0.000  1.0
  Pr  Pr2  1  0.458  0.270  0.000  1.0
  Pr  Pr3  1  0.187  0.730  0.000  1.0
  Pr  Pr4  1  0.542  0.813  0.000  1.0
  Pr  Pr5  1  0.270  0.458  0.000  1.0
  Pr  Pr6  1  0.576  0.576  0.500  1.0
  Pr  Pr7  1  0.424  0.000  0.500  1.0
  Pr  Pr8  1  0.000  0.424  0.500  1.0
  Pr  Pr9  1  0.204  0.204  0.500  1.0
  Pr  Pr10  1  0.796  0.000  0.500  1.0
  Pr  Pr11  1  0.000  0.796  0.500  1.0
  Re  Re12  1  0.846  0.846  0.000  1.0
  Re  Re13  1  0.154  0.000  0.000  1.0
  Re  Re14  1  0.000  0.154  0.000  1.0
  Re  Re15  1  0.667  0.333  0.500  1.0
  Re  Re16  1  0.333  0.667  0.500  1.0
  C  C17  1  0.718  0.193  0.500  1.0
  C  C18  1  0.807  0.526  0.500  1.0
  C  C19  1  0.474  0.282  0.500  1.0
  C  C20  1  0.193  0.718  0.500  1.0
  C  C21  1  0.526  0.807  0.500  1.0
  C  C22  1  0.282  0.474  0.500  1.0
  C  C23  1  0.671  0.671  0.000  1.0
  C  C24  1  0.329  0.000  0.000  1.0
  C  C25  1  0.000  0.329  0.000  1.0
  C  C26  1  0.549  0.549  0.000  1.0
  C  C27  1  0.451  0.000  0.000  1.0
  C  C28  1  0.000  0.451  0.000  1.0
  C  C29  1  0.205  0.205  0.000  1.0
  C  C30  1  0.795  0.000  0.000  1.0
  C  C31  1  0.000  0.795  0.000  1.0
[/CIF]
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The material structure described by Pr12(ReC3)5 crystallizes in the hexagonal P-62m space group. There are three inequivalent Pr sites. In the first Pr site, Pr(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 corner and edge-sharing PrC5 square pyramids. In the second Pr site, Pr(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 Pr site, Pr(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 Re sites. In the first Re site, Re(1) is bonded in a 3-coordinate geometry to one C(2) and two equivalent C(4) atoms. In the second Re site, Re(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 Pr(3), two equivalent Pr(1), two equivalent Pr(2), and one Re(2) atom to form distorted CPr5Re octahedra that share corners with five equivalent C(1)Pr5Re octahedra, edges with two equivalent C(4)Pr4Re2 octahedra, and edges with three equivalent C(1)Pr5Re octahedra. The corner-sharing octahedral tilt angles range from 7-41°. In the second C site, C(2) is bonded in a 6-coordinate geometry to two equivalent Pr(1), two equivalent Pr(2), one Re(1), and one C(3) atom. In the third C site, C(3) is bonded in a 5-coordinate geometry to two equivalent Pr(1), two equivalent Pr(2), and one C(2) atom. In the fourth C site, C(4) is bonded to two equivalent Pr(1), two equivalent Pr(3), and two equivalent Re(1) atoms to form CPr4Re2 octahedra that share corners with four equivalent C(4)Pr4Re2 octahedra and edges with four equivalent C(1)Pr5Re octahedra. The corner-sharing octahedral tilt angles range from 0-33°. is represented by the CIF file [CIF]
data_Pr12(ReC3)5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.093
_cell_length_b   11.093
_cell_length_c   5.402
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   575.678
_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
  Pr  Pr0  1  0.730  0.187  0.000  1.0
  Pr  Pr1  1  0.813  0.542  0.000  1.0
  Pr  Pr2  1  0.458  0.270  0.000  1.0
  Pr  Pr3  1  0.187  0.730  0.000  1.0
  Pr  Pr4  1  0.542  0.813  0.000  1.0
  Pr  Pr5  1  0.270  0.458  0.000  1.0
  Pr  Pr6  1  0.576  0.576  0.500  1.0
  Pr  Pr7  1  0.424  0.000  0.500  1.0
  Pr  Pr8  1  0.000  0.424  0.500  1.0
  Pr  Pr9  1  0.204  0.204  0.500  1.0
  Pr  Pr10  1  0.796  0.000  0.500  1.0
  Pr  Pr11  1  0.000  0.796  0.500  1.0
  Re  Re12  1  0.846  0.846  0.000  1.0
  Re  Re13  1  0.154  0.000  0.000  1.0
  Re  Re14  1  0.000  0.154  0.000  1.0
  Re  Re15  1  0.667  0.333  0.500  1.0
  Re  Re16  1  0.333  0.667  0.500  1.0
  C  C17  1  0.718  0.193  0.500  1.0
  C  C18  1  0.807  0.526  0.500  1.0
  C  C19  1  0.474  0.282  0.500  1.0
  C  C20  1  0.193  0.718  0.500  1.0
  C  C21  1  0.526  0.807  0.500  1.0
  C  C22  1  0.282  0.474  0.500  1.0
  C  C23  1  0.671  0.671  0.000  1.0
  C  C24  1  0.329  0.000  0.000  1.0
  C  C25  1  0.000  0.329  0.000  1.0
  C  C26  1  0.549  0.549  0.000  1.0
  C  C27  1  0.451  0.000  0.000  1.0
  C  C28  1  0.000  0.451  0.000  1.0
  C  C29  1  0.205  0.205  0.000  1.0
  C  C30  1  0.795  0.000  0.000  1.0
  C  C31  1  0.000  0.795  0.000  1.0
[/CIF]
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