The compound described by Y12Re5C6 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 3-coordinate geometry to one Re(1) and two equivalent C(1) atoms. In the second Y site, Y(2) is bonded in a 4-coordinate geometry to four equivalent C(1) atoms. In the third Y site, Y(3) is bonded in a distorted L-shaped geometry to four equivalent Re(1) and two equivalent C(1) atoms. There are two inequivalent Re sites. In the first Re site, Re(1) is bonded in a 8-coordinate geometry to two equivalent Y(1), four equivalent Y(3), and two equivalent Re(1) atoms. In the second Re site, Re(2) is bonded in a trigonal planar geometry to three equivalent C(1) atoms. C(1) is bonded to one Y(3), two equivalent Y(1), two equivalent Y(2), and one Re(2) atom to form a mixture of distorted corner and edge-sharing CY5Re octahedra. The corner-sharing octahedral tilt angles range from 9-47°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Y12Re5C6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.506
_cell_length_b   10.506
_cell_length_c   5.015
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   479.418
_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  0.747  0.193  0.000  1.0
  Y  Y1  1  0.807  0.554  0.000  1.0
  Y  Y2  1  0.446  0.253  0.000  1.0
  Y  Y3  1  0.193  0.747  0.000  1.0
  Y  Y4  1  0.554  0.807  0.000  1.0
  Y  Y5  1  0.253  0.446  0.000  1.0
  Y  Y6  1  0.572  0.572  0.500  1.0
  Y  Y7  1  0.428  0.000  0.500  1.0
  Y  Y8  1  0.000  0.428  0.500  1.0
  Y  Y9  1  0.198  0.198  0.500  1.0
  Y  Y10  1  0.802  0.000  0.500  1.0
  Y  Y11  1  0.000  0.802  0.500  1.0
  Re  Re12  1  0.865  0.865  0.000  1.0
  Re  Re13  1  0.135  0.000  0.000  1.0
  Re  Re14  1  0.000  0.135  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  0.726  0.186  0.500  1.0
  C  C18  1  0.814  0.539  0.500  1.0
  C  C19  1  0.461  0.274  0.500  1.0
  C  C20  1  0.186  0.726  0.500  1.0
  C  C21  1  0.539  0.814  0.500  1.0
  C  C22  1  0.274  0.461  0.500  1.0
[/CIF]
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The compound described by Y12Re5C6 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 3-coordinate geometry to one Re(1) and two equivalent C(1) atoms. In the second Y site, Y(2) is bonded in a 4-coordinate geometry to four equivalent C(1) atoms. In the third Y site, Y(3) is bonded in a distorted L-shaped geometry to four equivalent Re(1) and two equivalent C(1) atoms. There are two inequivalent Re sites. In the first Re site, Re(1) is bonded in a 8-coordinate geometry to two equivalent Y(1), four equivalent Y(3), and two equivalent Re(1) atoms. In the second Re site, Re(2) is bonded in a trigonal planar geometry to three equivalent C(1) atoms. C(1) is bonded to one Y(3), two equivalent Y(1), two equivalent Y(2), and one Re(2) atom to form a mixture of distorted corner and edge-sharing CY5Re octahedra. The corner-sharing octahedral tilt angles range from 9-47°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Y12Re5C6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.506
_cell_length_b   10.506
_cell_length_c   5.015
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   479.418
_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  0.747  0.193  0.000  1.0
  Y  Y1  1  0.807  0.554  0.000  1.0
  Y  Y2  1  0.446  0.253  0.000  1.0
  Y  Y3  1  0.193  0.747  0.000  1.0
  Y  Y4  1  0.554  0.807  0.000  1.0
  Y  Y5  1  0.253  0.446  0.000  1.0
  Y  Y6  1  0.572  0.572  0.500  1.0
  Y  Y7  1  0.428  0.000  0.500  1.0
  Y  Y8  1  0.000  0.428  0.500  1.0
  Y  Y9  1  0.198  0.198  0.500  1.0
  Y  Y10  1  0.802  0.000  0.500  1.0
  Y  Y11  1  0.000  0.802  0.500  1.0
  Re  Re12  1  0.865  0.865  0.000  1.0
  Re  Re13  1  0.135  0.000  0.000  1.0
  Re  Re14  1  0.000  0.135  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  0.726  0.186  0.500  1.0
  C  C18  1  0.814  0.539  0.500  1.0
  C  C19  1  0.461  0.274  0.500  1.0
  C  C20  1  0.186  0.726  0.500  1.0
  C  C21  1  0.539  0.814  0.500  1.0
  C  C22  1  0.274  0.461  0.500  1.0
[/CIF]
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