The structure described by ScAlOC crystallizes in the trigonal R-3m space group. There are two inequivalent Sc sites. In the first Sc site, Sc(1) is bonded to six equivalent C(1) atoms to form ScC6 octahedra that share corners with six equivalent Al(1)C3O tetrahedra, edges with six equivalent Sc(1)C6 octahedra, and edges with six equivalent Al(1)C3O tetrahedra. In the second Sc site, Sc(2) is bonded to six equivalent O(1) atoms to form ScO6 octahedra that share corners with six equivalent Al(1)C3O tetrahedra and edges with six equivalent Sc(2)O6 octahedra. Al(1) is bonded to three equivalent C(1) and one O(1) atom to form AlC3O tetrahedra that share corners with three equivalent Sc(1)C6 octahedra, corners with three equivalent Sc(2)O6 octahedra, corners with six equivalent Al(1)C3O tetrahedra, and edges with three equivalent Sc(1)C6 octahedra. The corner-sharing octahedral tilt angles range from 17-62°. C(1) 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(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. O(1) is bonded to three equivalent Sc(2) and one Al(1) atom to form OSc3Al tetrahedra that share corners with three equivalent C(1)Sc3Al3 octahedra, corners with nine equivalent O(1)Sc3Al tetrahedra, and edges with three equivalent O(1)Sc3Al tetrahedra. The corner-sharing octahedral tilt angles are 69°. is represented by the Crystallographic Information File (CIF) [CIF]
data_ScAlCO
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.215
_cell_length_b   10.215
_cell_length_c   10.215
_cell_angle_alpha   18.442
_cell_angle_beta   18.442
_cell_angle_gamma   18.442
_symmetry_Int_Tables_number   1
_cell_volume   93.160
_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  0.000  1.0
  Sc  Sc1  1  0.500  0.500  0.500  1.0
  Al  Al2  1  0.739  0.739  0.739  1.0
  Al  Al3  1  0.261  0.261  0.261  1.0
  C  C4  1  0.618  0.618  0.618  1.0
  C  C5  1  0.382  0.382  0.382  1.0
  O  O6  1  0.200  0.200  0.200  1.0
  O  O7  1  0.800  0.800  0.800  1.0
[/CIF]
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The structure described by ScAlOC crystallizes in the trigonal R-3m space group. There are two inequivalent Sc sites. In the first Sc site, Sc(1) is bonded to six equivalent C(1) atoms to form ScC6 octahedra that share corners with six equivalent Al(1)C3O tetrahedra, edges with six equivalent Sc(1)C6 octahedra, and edges with six equivalent Al(1)C3O tetrahedra. In the second Sc site, Sc(2) is bonded to six equivalent O(1) atoms to form ScO6 octahedra that share corners with six equivalent Al(1)C3O tetrahedra and edges with six equivalent Sc(2)O6 octahedra. Al(1) is bonded to three equivalent C(1) and one O(1) atom to form AlC3O tetrahedra that share corners with three equivalent Sc(1)C6 octahedra, corners with three equivalent Sc(2)O6 octahedra, corners with six equivalent Al(1)C3O tetrahedra, and edges with three equivalent Sc(1)C6 octahedra. The corner-sharing octahedral tilt angles range from 17-62°. C(1) 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(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. O(1) is bonded to three equivalent Sc(2) and one Al(1) atom to form OSc3Al tetrahedra that share corners with three equivalent C(1)Sc3Al3 octahedra, corners with nine equivalent O(1)Sc3Al tetrahedra, and edges with three equivalent O(1)Sc3Al tetrahedra. The corner-sharing octahedral tilt angles are 69°. is represented by the Crystallographic Information File (CIF) [CIF]
data_ScAlCO
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.215
_cell_length_b   10.215
_cell_length_c   10.215
_cell_angle_alpha   18.442
_cell_angle_beta   18.442
_cell_angle_gamma   18.442
_symmetry_Int_Tables_number   1
_cell_volume   93.160
_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  0.000  1.0
  Sc  Sc1  1  0.500  0.500  0.500  1.0
  Al  Al2  1  0.739  0.739  0.739  1.0
  Al  Al3  1  0.261  0.261  0.261  1.0
  C  C4  1  0.618  0.618  0.618  1.0
  C  C5  1  0.382  0.382  0.382  1.0
  O  O6  1  0.200  0.200  0.200  1.0
  O  O7  1  0.800  0.800  0.800  1.0
[/CIF]
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