The material described by ScAl3C3 crystallizes in the hexagonal P6_3/mmc space group. Sc(1) is bonded to six equivalent C(2) atoms to form ScC6 octahedra that share corners with six equivalent Al(1)C4 tetrahedra, edges with six equivalent Sc(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(1) and three equivalent C(2) atoms to form AlC4 tetrahedra that share corners with three equivalent Sc(1)C6 octahedra, corners with seven equivalent Al(1)C4 tetrahedra, and edges with three equivalent Sc(1)C6 octahedra. The corner-sharing octahedral tilt angles are 17°. In the second Al site, Al(2) is bonded in a trigonal planar geometry to three equivalent C(1) atoms. There are two inequivalent C sites. In the first C site, C(1) 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(2)Sc3Al3 octahedra and corners with six equivalent C(1)Al5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 70°. In the second C site, C(2) is bonded to three equivalent Sc(1) and three equivalent Al(1) atoms to form distorted CSc3Al3 octahedra that share corners with three equivalent C(2)Sc3Al3 octahedra, corners with three equivalent C(1)Al5 trigonal bipyramids, and edges with nine equivalent C(2)Sc3Al3 octahedra. The corner-sharing octahedra are not tilted. is represented by the CIF file [CIF]
data_Sc(AlC)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.345
_cell_length_b   3.345
_cell_length_c   16.723
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   162.058
_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
  Sc  Sc0  1  0.000  0.000  0.001  1.0
  Sc  Sc1  1  0.000  0.000  0.501  1.0
  Al  Al2  1  0.333  0.667  0.371  1.0
  Al  Al3  1  0.667  0.333  0.630  1.0
  Al  Al4  1  0.667  0.333  0.871  1.0
  Al  Al5  1  0.333  0.667  0.751  1.0
  Al  Al6  1  0.333  0.667  0.130  1.0
  Al  Al7  1  0.667  0.333  0.251  1.0
  C  C8  1  0.333  0.667  0.251  1.0
  C  C9  1  0.667  0.333  0.751  1.0
  C  C10  1  0.667  0.333  0.413  1.0
  C  C11  1  0.333  0.667  0.913  1.0
  C  C12  1  0.667  0.333  0.088  1.0
  C  C13  1  0.333  0.667  0.588  1.0
[/CIF]
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The material described by ScAl3C3 crystallizes in the hexagonal P6_3/mmc space group. Sc(1) is bonded to six equivalent C(2) atoms to form ScC6 octahedra that share corners with six equivalent Al(1)C4 tetrahedra, edges with six equivalent Sc(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(1) and three equivalent C(2) atoms to form AlC4 tetrahedra that share corners with three equivalent Sc(1)C6 octahedra, corners with seven equivalent Al(1)C4 tetrahedra, and edges with three equivalent Sc(1)C6 octahedra. The corner-sharing octahedral tilt angles are 17°. In the second Al site, Al(2) is bonded in a trigonal planar geometry to three equivalent C(1) atoms. There are two inequivalent C sites. In the first C site, C(1) 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(2)Sc3Al3 octahedra and corners with six equivalent C(1)Al5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 70°. In the second C site, C(2) is bonded to three equivalent Sc(1) and three equivalent Al(1) atoms to form distorted CSc3Al3 octahedra that share corners with three equivalent C(2)Sc3Al3 octahedra, corners with three equivalent C(1)Al5 trigonal bipyramids, and edges with nine equivalent C(2)Sc3Al3 octahedra. The corner-sharing octahedra are not tilted. is represented by the CIF file [CIF]
data_Sc(AlC)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.345
_cell_length_b   3.345
_cell_length_c   16.723
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   162.058
_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
  Sc  Sc0  1  0.000  0.000  0.001  1.0
  Sc  Sc1  1  0.000  0.000  0.501  1.0
  Al  Al2  1  0.333  0.667  0.371  1.0
  Al  Al3  1  0.667  0.333  0.630  1.0
  Al  Al4  1  0.667  0.333  0.871  1.0
  Al  Al5  1  0.333  0.667  0.751  1.0
  Al  Al6  1  0.333  0.667  0.130  1.0
  Al  Al7  1  0.667  0.333  0.251  1.0
  C  C8  1  0.333  0.667  0.251  1.0
  C  C9  1  0.667  0.333  0.751  1.0
  C  C10  1  0.667  0.333  0.413  1.0
  C  C11  1  0.333  0.667  0.913  1.0
  C  C12  1  0.667  0.333  0.088  1.0
  C  C13  1  0.333  0.667  0.588  1.0
[/CIF]
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