The crystal structure described by LiSc2Al2(CO)2 crystallizes in the monoclinic C2/m space group. Li(1) is bonded in a distorted square co-planar geometry to two equivalent Sc(2) and two equivalent O(1) atoms. There are two inequivalent Sc sites. In the first Sc site, Sc(1) is bonded to six equivalent C(1) atoms to form distorted 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 in a distorted square co-planar geometry to two equivalent Li(1) and two equivalent O(1) atoms. Al(1) is bonded to three equivalent C(1) and one O(1) atom to form distorted AlC3O tetrahedra that share corners with three equivalent Sc(1)C6 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 17-20°. C(1) is bonded to three equivalent Sc(1) and three equivalent Al(1) atoms to form a mixture of distorted corner and edge-sharing CSc3Al3 octahedra. The corner-sharing octahedra are not tilted. O(1) is bonded in a 3-coordinate geometry to one Li(1), one Sc(2), and one Al(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiSc2Al2(CO)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.478
_cell_length_b   10.478
_cell_length_c   10.320
_cell_angle_alpha   18.991
_cell_angle_beta   18.991
_cell_angle_gamma   20.680
_symmetry_Int_Tables_number   1
_cell_volume   110.397
_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
  Li  Li0  1  0.000  0.000  0.500  1.0
  Sc  Sc1  1  0.000  0.000  0.000  1.0
  Sc  Sc2  1  0.500  0.500  0.500  1.0
  Al  Al3  1  0.706  0.706  0.794  1.0
  Al  Al4  1  0.294  0.294  0.206  1.0
  C  C5  1  0.645  0.645  0.567  1.0
  C  C6  1  0.355  0.355  0.433  1.0
  O  O7  1  0.232  0.232  0.150  1.0
  O  O8  1  0.768  0.768  0.850  1.0
[/CIF]
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The crystal structure described by LiSc2Al2(CO)2 crystallizes in the monoclinic C2/m space group. Li(1) is bonded in a distorted square co-planar geometry to two equivalent Sc(2) and two equivalent O(1) atoms. There are two inequivalent Sc sites. In the first Sc site, Sc(1) is bonded to six equivalent C(1) atoms to form distorted 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 in a distorted square co-planar geometry to two equivalent Li(1) and two equivalent O(1) atoms. Al(1) is bonded to three equivalent C(1) and one O(1) atom to form distorted AlC3O tetrahedra that share corners with three equivalent Sc(1)C6 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 17-20°. C(1) is bonded to three equivalent Sc(1) and three equivalent Al(1) atoms to form a mixture of distorted corner and edge-sharing CSc3Al3 octahedra. The corner-sharing octahedra are not tilted. O(1) is bonded in a 3-coordinate geometry to one Li(1), one Sc(2), and one Al(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiSc2Al2(CO)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.478
_cell_length_b   10.478
_cell_length_c   10.320
_cell_angle_alpha   18.991
_cell_angle_beta   18.991
_cell_angle_gamma   20.680
_symmetry_Int_Tables_number   1
_cell_volume   110.397
_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
  Li  Li0  1  0.000  0.000  0.500  1.0
  Sc  Sc1  1  0.000  0.000  0.000  1.0
  Sc  Sc2  1  0.500  0.500  0.500  1.0
  Al  Al3  1  0.706  0.706  0.794  1.0
  Al  Al4  1  0.294  0.294  0.206  1.0
  C  C5  1  0.645  0.645  0.567  1.0
  C  C6  1  0.355  0.355  0.433  1.0
  O  O7  1  0.232  0.232  0.150  1.0
  O  O8  1  0.768  0.768  0.850  1.0
[/CIF]
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