The material described by Er12(ReC3)5 crystallizes in the hexagonal P-62m space group. There are three inequivalent Er sites. In the first Er site, Er(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 ErC5 square pyramids. In the second Er site, Er(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 Er site, Er(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 Er(3), two equivalent Er(1), two equivalent Er(2), and one Re(2) atom to form distorted CEr5Re octahedra that share corners with five equivalent C(1)Er5Re octahedra, edges with two equivalent C(4)Er4Re2 octahedra, and edges with three equivalent C(1)Er5Re octahedra. The corner-sharing octahedral tilt angles range from 5-45°. In the second C site, C(2) is bonded in a 6-coordinate geometry to two equivalent Er(1), two equivalent Er(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 Er(1), two equivalent Er(2), and one C(2) atom. In the fourth C site, C(4) is bonded to two equivalent Er(1), two equivalent Er(3), and two equivalent Re(1) atoms to form CEr4Re2 octahedra that share corners with four equivalent C(4)Er4Re2 octahedra and edges with four equivalent C(1)Er5Re octahedra. The corner-sharing octahedral tilt angles range from 6-26°. is represented by the CIF card [CIF]
data_Er12(ReC3)5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.672
_cell_length_b   10.672
_cell_length_c   5.034
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   496.476
_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
  Er  Er0  1  0.545  0.730  0.000  1.0
  Er  Er1  1  0.270  0.815  0.000  1.0
  Er  Er2  1  0.185  0.455  0.000  1.0
  Er  Er3  1  0.455  0.185  0.000  1.0
  Er  Er4  1  0.730  0.545  0.000  1.0
  Er  Er5  1  0.815  0.270  0.000  1.0
  Er  Er6  1  0.000  0.574  0.500  1.0
  Er  Er7  1  0.426  0.426  0.500  1.0
  Er  Er8  1  0.574  0.000  0.500  1.0
  Er  Er9  1  0.000  0.205  0.500  1.0
  Er  Er10  1  0.795  0.795  0.500  1.0
  Er  Er11  1  0.205  0.000  0.500  1.0
  Re  Re12  1  0.000  0.848  0.000  1.0
  Re  Re13  1  0.152  0.152  0.000  1.0
  Re  Re14  1  0.848  0.000  0.000  1.0
  Re  Re15  1  0.333  0.667  0.500  1.0
  Re  Re16  1  0.667  0.333  0.500  1.0
  C  C17  1  0.534  0.724  0.500  1.0
  C  C18  1  0.276  0.810  0.500  1.0
  C  C19  1  0.190  0.466  0.500  1.0
  C  C20  1  0.466  0.190  0.500  1.0
  C  C21  1  0.724  0.534  0.500  1.0
  C  C22  1  0.810  0.276  0.500  1.0
  C  C23  1  0.000  0.666  0.000  1.0
  C  C24  1  0.334  0.334  0.000  1.0
  C  C25  1  0.666  0.000  0.000  1.0
  C  C26  1  0.000  0.539  0.000  1.0
  C  C27  1  0.461  0.461  0.000  1.0
  C  C28  1  0.539  0.000  0.000  1.0
  C  C29  1  0.000  0.217  0.000  1.0
  C  C30  1  0.783  0.783  0.000  1.0
  C  C31  1  0.217  0.000  0.000  1.0
[/CIF]
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The material described by Er12(ReC3)5 crystallizes in the hexagonal P-62m space group. There are three inequivalent Er sites. In the first Er site, Er(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 ErC5 square pyramids. In the second Er site, Er(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 Er site, Er(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 Er(3), two equivalent Er(1), two equivalent Er(2), and one Re(2) atom to form distorted CEr5Re octahedra that share corners with five equivalent C(1)Er5Re octahedra, edges with two equivalent C(4)Er4Re2 octahedra, and edges with three equivalent C(1)Er5Re octahedra. The corner-sharing octahedral tilt angles range from 5-45°. In the second C site, C(2) is bonded in a 6-coordinate geometry to two equivalent Er(1), two equivalent Er(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 Er(1), two equivalent Er(2), and one C(2) atom. In the fourth C site, C(4) is bonded to two equivalent Er(1), two equivalent Er(3), and two equivalent Re(1) atoms to form CEr4Re2 octahedra that share corners with four equivalent C(4)Er4Re2 octahedra and edges with four equivalent C(1)Er5Re octahedra. The corner-sharing octahedral tilt angles range from 6-26°. is represented by the CIF card [CIF]
data_Er12(ReC3)5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.672
_cell_length_b   10.672
_cell_length_c   5.034
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   496.476
_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
  Er  Er0  1  0.545  0.730  0.000  1.0
  Er  Er1  1  0.270  0.815  0.000  1.0
  Er  Er2  1  0.185  0.455  0.000  1.0
  Er  Er3  1  0.455  0.185  0.000  1.0
  Er  Er4  1  0.730  0.545  0.000  1.0
  Er  Er5  1  0.815  0.270  0.000  1.0
  Er  Er6  1  0.000  0.574  0.500  1.0
  Er  Er7  1  0.426  0.426  0.500  1.0
  Er  Er8  1  0.574  0.000  0.500  1.0
  Er  Er9  1  0.000  0.205  0.500  1.0
  Er  Er10  1  0.795  0.795  0.500  1.0
  Er  Er11  1  0.205  0.000  0.500  1.0
  Re  Re12  1  0.000  0.848  0.000  1.0
  Re  Re13  1  0.152  0.152  0.000  1.0
  Re  Re14  1  0.848  0.000  0.000  1.0
  Re  Re15  1  0.333  0.667  0.500  1.0
  Re  Re16  1  0.667  0.333  0.500  1.0
  C  C17  1  0.534  0.724  0.500  1.0
  C  C18  1  0.276  0.810  0.500  1.0
  C  C19  1  0.190  0.466  0.500  1.0
  C  C20  1  0.466  0.190  0.500  1.0
  C  C21  1  0.724  0.534  0.500  1.0
  C  C22  1  0.810  0.276  0.500  1.0
  C  C23  1  0.000  0.666  0.000  1.0
  C  C24  1  0.334  0.334  0.000  1.0
  C  C25  1  0.666  0.000  0.000  1.0
  C  C26  1  0.000  0.539  0.000  1.0
  C  C27  1  0.461  0.461  0.000  1.0
  C  C28  1  0.539  0.000  0.000  1.0
  C  C29  1  0.000  0.217  0.000  1.0
  C  C30  1  0.783  0.783  0.000  1.0
  C  C31  1  0.217  0.000  0.000  1.0
[/CIF]
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