The material described by Lu(AlC)3 crystallizes in the hexagonal P6_3/mmc space group. Lu(1) is bonded to six equivalent C(1) atoms to form LuC6 octahedra that share corners with six equivalent Al(1)C4 tetrahedra, edges with six equivalent Lu(1)C6 octahedra, and edges with six equivalent Al(1)C4 tetrahedra. There are two inequivalent Al sites. In the first Al site, Al(1) is bonded to one C(2) and three equivalent C(1) atoms to form AlC4 tetrahedra that share corners with three equivalent Lu(1)C6 octahedra, corners with seven equivalent Al(1)C4 tetrahedra, and edges with three equivalent Lu(1)C6 octahedra. The corner-sharing octahedral tilt angles are 18°. In the second Al site, Al(2) is bonded in a trigonal planar geometry to three equivalent C(2) atoms. There are two inequivalent C sites. In the first C site, C(1) is bonded to three equivalent Lu(1) and three equivalent Al(1) atoms to form distorted CLu3Al3 octahedra that share corners with three equivalent C(1)Lu3Al3 octahedra, corners with three equivalent C(2)Al5 trigonal bipyramids, and edges with nine equivalent C(1)Lu3Al3 octahedra. The corner-sharing octahedra are not tilted. In the second C site, C(2) is bonded to two equivalent Al(1) and three equivalent Al(2) atoms to form CAl5 trigonal bipyramids that share corners with six equivalent C(1)Lu3Al3 octahedra and corners with six equivalent C(2)Al5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 70°. is represented by the CIF card [CIF]
data_Lu(AlC)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.382
_cell_length_b   3.382
_cell_length_c   17.051
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   168.855
_cell_formula_units_Z   2
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
  Lu  Lu0  1  0.000  0.000  0.000  1.0
  Lu  Lu1  1  0.000  0.000  0.500  1.0
  Al  Al2  1  0.333  0.667  0.132  1.0
  Al  Al3  1  0.667  0.333  0.250  1.0
  Al  Al4  1  0.333  0.667  0.368  1.0
  Al  Al5  1  0.667  0.333  0.632  1.0
  Al  Al6  1  0.333  0.667  0.750  1.0
  Al  Al7  1  0.667  0.333  0.868  1.0
  C  C8  1  0.667  0.333  0.090  1.0
  C  C9  1  0.333  0.667  0.250  1.0
  C  C10  1  0.667  0.333  0.410  1.0
  C  C11  1  0.333  0.667  0.590  1.0
  C  C12  1  0.667  0.333  0.750  1.0
  C  C13  1  0.333  0.667  0.910  1.0
[/CIF]
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The material described by Lu(AlC)3 crystallizes in the hexagonal P6_3/mmc space group. Lu(1) is bonded to six equivalent C(1) atoms to form LuC6 octahedra that share corners with six equivalent Al(1)C4 tetrahedra, edges with six equivalent Lu(1)C6 octahedra, and edges with six equivalent Al(1)C4 tetrahedra. There are two inequivalent Al sites. In the first Al site, Al(1) is bonded to one C(2) and three equivalent C(1) atoms to form AlC4 tetrahedra that share corners with three equivalent Lu(1)C6 octahedra, corners with seven equivalent Al(1)C4 tetrahedra, and edges with three equivalent Lu(1)C6 octahedra. The corner-sharing octahedral tilt angles are 18°. In the second Al site, Al(2) is bonded in a trigonal planar geometry to three equivalent C(2) atoms. There are two inequivalent C sites. In the first C site, C(1) is bonded to three equivalent Lu(1) and three equivalent Al(1) atoms to form distorted CLu3Al3 octahedra that share corners with three equivalent C(1)Lu3Al3 octahedra, corners with three equivalent C(2)Al5 trigonal bipyramids, and edges with nine equivalent C(1)Lu3Al3 octahedra. The corner-sharing octahedra are not tilted. In the second C site, C(2) is bonded to two equivalent Al(1) and three equivalent Al(2) atoms to form CAl5 trigonal bipyramids that share corners with six equivalent C(1)Lu3Al3 octahedra and corners with six equivalent C(2)Al5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 70°. is represented by the CIF card [CIF]
data_Lu(AlC)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.382
_cell_length_b   3.382
_cell_length_c   17.051
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   168.855
_cell_formula_units_Z   2
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
  Lu  Lu0  1  0.000  0.000  0.000  1.0
  Lu  Lu1  1  0.000  0.000  0.500  1.0
  Al  Al2  1  0.333  0.667  0.132  1.0
  Al  Al3  1  0.667  0.333  0.250  1.0
  Al  Al4  1  0.333  0.667  0.368  1.0
  Al  Al5  1  0.667  0.333  0.632  1.0
  Al  Al6  1  0.333  0.667  0.750  1.0
  Al  Al7  1  0.667  0.333  0.868  1.0
  C  C8  1  0.667  0.333  0.090  1.0
  C  C9  1  0.333  0.667  0.250  1.0
  C  C10  1  0.667  0.333  0.410  1.0
  C  C11  1  0.333  0.667  0.590  1.0
  C  C12  1  0.667  0.333  0.750  1.0
  C  C13  1  0.333  0.667  0.910  1.0
[/CIF]
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