The crystal structure described by Sc3Al3C2O5 crystallizes in the hexagonal P6_3/mmc space group. There are two inequivalent Sc sites. In the first Sc site, Sc(1) is bonded to three equivalent O(1) and three equivalent O(3) atoms to form distorted ScO6 octahedra that share corners with three equivalent Al(2)C3O tetrahedra, corners with three equivalent Al(1)O5 trigonal bipyramids, and edges with six equivalent Sc(1)O6 octahedra. In the second Sc site, Sc(2) is bonded to six equivalent C(1) atoms to form ScC6 octahedra that share corners with six equivalent Al(2)C3O tetrahedra, edges with six equivalent Sc(2)C6 octahedra, and edges with six equivalent Al(2)C3O tetrahedra. There are two inequivalent Al sites. In the first Al site, Al(1) is bonded to two equivalent O(3) and three equivalent O(2) atoms to form AlO5 trigonal bipyramids that share corners with six equivalent Sc(1)O6 octahedra and corners with six equivalent Al(1)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 62°. In the second Al site, Al(2) is bonded to three equivalent C(1) and one O(1) atom to form AlC3O tetrahedra that share corners with three equivalent Sc(2)C6 octahedra, corners with three equivalent Sc(1)O6 octahedra, corners with six equivalent Al(2)C3O tetrahedra, and edges with three equivalent Sc(2)C6 octahedra. The corner-sharing octahedral tilt angles range from 17-62°. C(1) is bonded to three equivalent Sc(2) and three equivalent Al(2) atoms to form distorted CSc3Al3 octahedra that share corners with three equivalent C(1)Sc3Al3 octahedra, corners with three equivalent O(1)Sc3Al tetrahedra, and edges with nine equivalent C(1)Sc3Al3 octahedra. The corner-sharing octahedra are not tilted. There are three inequivalent O sites. In the first O site, O(1) is bonded to three equivalent Sc(1) and one Al(2) atom to form distorted OSc3Al tetrahedra that share corners with three equivalent C(1)Sc3Al3 octahedra, corners with three equivalent O(3)Sc3Al tetrahedra, corners with six equivalent O(1)Sc3Al tetrahedra, and edges with three equivalent O(3)Sc3Al tetrahedra. The corner-sharing octahedral tilt angles are 69°. In the second O site, O(2) is bonded in a trigonal planar geometry to three equivalent Al(1) atoms. In the third O site, O(3) is bonded to three equivalent Sc(1) and one Al(1) atom to form a mixture of corner and edge-sharing OSc3Al tetrahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_Sc3Al3C2O5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.257
_cell_length_b   3.257
_cell_length_c   31.542
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   289.744
_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  0.333  0.667  0.660  1.0
  Sc  Sc1  1  0.667  0.333  0.160  1.0
  Sc  Sc2  1  0.667  0.333  0.340  1.0
  Sc  Sc3  1  0.333  0.667  0.840  1.0
  Sc  Sc4  1  0.000  0.000  0.500  1.0
  Sc  Sc5  1  0.000  0.000  0.000  1.0
  Al  Al6  1  0.000  0.000  0.750  1.0
  Al  Al7  1  0.000  0.000  0.250  1.0
  Al  Al8  1  0.333  0.667  0.431  1.0
  Al  Al9  1  0.667  0.333  0.931  1.0
  Al  Al10  1  0.667  0.333  0.569  1.0
  Al  Al11  1  0.333  0.667  0.069  1.0
  C  C12  1  0.667  0.333  0.453  1.0
  C  C13  1  0.333  0.667  0.953  1.0
  C  C14  1  0.333  0.667  0.547  1.0
  C  C15  1  0.667  0.333  0.047  1.0
  O  O16  1  0.333  0.667  0.372  1.0
  O  O17  1  0.667  0.333  0.872  1.0
  O  O18  1  0.667  0.333  0.628  1.0
  O  O19  1  0.333  0.667  0.128  1.0
  O  O20  1  0.333  0.667  0.750  1.0
  O  O21  1  0.667  0.333  0.250  1.0
  O  O22  1  0.000  0.000  0.809  1.0
  O  O23  1  0.000  0.000  0.309  1.0
  O  O24  1  0.000  0.000  0.191  1.0
  O  O25  1  0.000  0.000  0.691  1.0
[/CIF]
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The crystal structure described by Sc3Al3C2O5 crystallizes in the hexagonal P6_3/mmc space group. There are two inequivalent Sc sites. In the first Sc site, Sc(1) is bonded to three equivalent O(1) and three equivalent O(3) atoms to form distorted ScO6 octahedra that share corners with three equivalent Al(2)C3O tetrahedra, corners with three equivalent Al(1)O5 trigonal bipyramids, and edges with six equivalent Sc(1)O6 octahedra. In the second Sc site, Sc(2) is bonded to six equivalent C(1) atoms to form ScC6 octahedra that share corners with six equivalent Al(2)C3O tetrahedra, edges with six equivalent Sc(2)C6 octahedra, and edges with six equivalent Al(2)C3O tetrahedra. There are two inequivalent Al sites. In the first Al site, Al(1) is bonded to two equivalent O(3) and three equivalent O(2) atoms to form AlO5 trigonal bipyramids that share corners with six equivalent Sc(1)O6 octahedra and corners with six equivalent Al(1)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 62°. In the second Al site, Al(2) is bonded to three equivalent C(1) and one O(1) atom to form AlC3O tetrahedra that share corners with three equivalent Sc(2)C6 octahedra, corners with three equivalent Sc(1)O6 octahedra, corners with six equivalent Al(2)C3O tetrahedra, and edges with three equivalent Sc(2)C6 octahedra. The corner-sharing octahedral tilt angles range from 17-62°. C(1) is bonded to three equivalent Sc(2) and three equivalent Al(2) atoms to form distorted CSc3Al3 octahedra that share corners with three equivalent C(1)Sc3Al3 octahedra, corners with three equivalent O(1)Sc3Al tetrahedra, and edges with nine equivalent C(1)Sc3Al3 octahedra. The corner-sharing octahedra are not tilted. There are three inequivalent O sites. In the first O site, O(1) is bonded to three equivalent Sc(1) and one Al(2) atom to form distorted OSc3Al tetrahedra that share corners with three equivalent C(1)Sc3Al3 octahedra, corners with three equivalent O(3)Sc3Al tetrahedra, corners with six equivalent O(1)Sc3Al tetrahedra, and edges with three equivalent O(3)Sc3Al tetrahedra. The corner-sharing octahedral tilt angles are 69°. In the second O site, O(2) is bonded in a trigonal planar geometry to three equivalent Al(1) atoms. In the third O site, O(3) is bonded to three equivalent Sc(1) and one Al(1) atom to form a mixture of corner and edge-sharing OSc3Al tetrahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_Sc3Al3C2O5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.257
_cell_length_b   3.257
_cell_length_c   31.542
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   289.744
_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  0.333  0.667  0.660  1.0
  Sc  Sc1  1  0.667  0.333  0.160  1.0
  Sc  Sc2  1  0.667  0.333  0.340  1.0
  Sc  Sc3  1  0.333  0.667  0.840  1.0
  Sc  Sc4  1  0.000  0.000  0.500  1.0
  Sc  Sc5  1  0.000  0.000  0.000  1.0
  Al  Al6  1  0.000  0.000  0.750  1.0
  Al  Al7  1  0.000  0.000  0.250  1.0
  Al  Al8  1  0.333  0.667  0.431  1.0
  Al  Al9  1  0.667  0.333  0.931  1.0
  Al  Al10  1  0.667  0.333  0.569  1.0
  Al  Al11  1  0.333  0.667  0.069  1.0
  C  C12  1  0.667  0.333  0.453  1.0
  C  C13  1  0.333  0.667  0.953  1.0
  C  C14  1  0.333  0.667  0.547  1.0
  C  C15  1  0.667  0.333  0.047  1.0
  O  O16  1  0.333  0.667  0.372  1.0
  O  O17  1  0.667  0.333  0.872  1.0
  O  O18  1  0.667  0.333  0.628  1.0
  O  O19  1  0.333  0.667  0.128  1.0
  O  O20  1  0.333  0.667  0.750  1.0
  O  O21  1  0.667  0.333  0.250  1.0
  O  O22  1  0.000  0.000  0.809  1.0
  O  O23  1  0.000  0.000  0.309  1.0
  O  O24  1  0.000  0.000  0.191  1.0
  O  O25  1  0.000  0.000  0.691  1.0
[/CIF]
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