The compound described by Cs2LiScCl6 is (Cubic) Perovskite-derived structured and crystallizes in the trigonal R-3m space group. There are two inequivalent Cs sites. In the first Cs site, Cs(1) is bonded to three equivalent Cl(2) and nine equivalent Cl(1) atoms to form CsCl12 cuboctahedra that share corners with three equivalent Cs(2)Cl12 cuboctahedra, corners with six equivalent Cs(1)Cl12 cuboctahedra, corners with three equivalent Li(1)Cl6 octahedra, faces with three equivalent Cs(1)Cl12 cuboctahedra, faces with four equivalent Cs(2)Cl12 cuboctahedra,  a faceface with one Sc(1)Cl6 octahedra, faces with three equivalent Li(1)Cl6 octahedra, and faces with three equivalent Sc(2)Cl6 octahedra. The corner-sharing octahedral tilt angles are 11°. In the second Cs site, Cs(2) is bonded to three equivalent Cl(1) and nine equivalent Cl(2) atoms to form CsCl12 cuboctahedra that share corners with three equivalent Cs(1)Cl12 cuboctahedra, corners with six equivalent Cs(2)Cl12 cuboctahedra, corners with three equivalent Sc(2)Cl6 octahedra, faces with three equivalent Cs(2)Cl12 cuboctahedra, faces with four equivalent Cs(1)Cl12 cuboctahedra, faces with three equivalent Sc(1)Cl6 octahedra, and faces with four equivalent Li(1)Cl6 octahedra. The corner-sharing octahedral tilt angles are 14°. Li(1) is bonded to three equivalent Cl(1) and three equivalent Cl(2) atoms to form LiCl6 octahedra that share corners with three equivalent Cs(1)Cl12 cuboctahedra, corners with three equivalent Sc(1)Cl6 octahedra, faces with three equivalent Cs(1)Cl12 cuboctahedra, faces with four equivalent Cs(2)Cl12 cuboctahedra, and  a faceface with one Sc(2)Cl6 octahedra. The corner-sharing octahedral tilt angles are 3°. There are two inequivalent Sc sites. In the first Sc site, Sc(1) is bonded to six equivalent Cl(2) atoms to form ScCl6 octahedra that share corners with six equivalent Li(1)Cl6 octahedra, faces with two equivalent Cs(1)Cl12 cuboctahedra, and faces with six equivalent Cs(2)Cl12 cuboctahedra. The corner-sharing octahedral tilt angles are 3°. In the second Sc site, Sc(2) is bonded to six equivalent Cl(1) atoms to form ScCl6 octahedra that share corners with six equivalent Cs(2)Cl12 cuboctahedra, faces with six equivalent Cs(1)Cl12 cuboctahedra, and faces with two equivalent Li(1)Cl6 octahedra. There are two inequivalent Cl sites. In the first Cl site, Cl(1) is bonded in a 2-coordinate geometry to one Cs(2), three equivalent Cs(1), one Li(1), and one Sc(2) atom. In the second Cl site, Cl(2) is bonded in a distorted linear geometry to one Cs(1), three equivalent Cs(2), one Li(1), and one Sc(1) atom. is represented by the CIF file [CIF]
data_Cs2LiScCl6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   12.894
_cell_length_b   12.894
_cell_length_c   12.894
_cell_angle_alpha   33.612
_cell_angle_beta   33.612
_cell_angle_gamma   33.612
_symmetry_Int_Tables_number   1
_cell_volume   585.150
_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
  Cs  Cs0  1  0.874  0.874  0.874  1.0
  Cs  Cs1  1  0.126  0.126  0.126  1.0
  Cs  Cs2  1  0.711  0.711  0.711  1.0
  Cs  Cs3  1  0.289  0.289  0.289  1.0
  Li  Li4  1  0.589  0.589  0.589  1.0
  Li  Li5  1  0.411  0.411  0.411  1.0
  Sc  Sc6  1  0.000  0.000  0.000  1.0
  Sc  Sc7  1  0.500  0.500  0.500  1.0
  Cl  Cl8  1  0.388  0.849  0.388  1.0
  Cl  Cl9  1  0.388  0.388  0.849  1.0
  Cl  Cl10  1  0.849  0.388  0.388  1.0
  Cl  Cl11  1  0.612  0.151  0.612  1.0
  Cl  Cl12  1  0.612  0.612  0.151  1.0
  Cl  Cl13  1  0.151  0.612  0.612  1.0
  Cl  Cl14  1  0.200  0.719  0.200  1.0
  Cl  Cl15  1  0.200  0.200  0.719  1.0
  Cl  Cl16  1  0.719  0.200  0.200  1.0
  Cl  Cl17  1  0.800  0.281  0.800  1.0
  Cl  Cl18  1  0.800  0.800  0.281  1.0
  Cl  Cl19  1  0.281  0.800  0.800  1.0
[/CIF]
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The compound described by Cs2LiScCl6 is (Cubic) Perovskite-derived structured and crystallizes in the trigonal R-3m space group. There are two inequivalent Cs sites. In the first Cs site, Cs(1) is bonded to three equivalent Cl(2) and nine equivalent Cl(1) atoms to form CsCl12 cuboctahedra that share corners with three equivalent Cs(2)Cl12 cuboctahedra, corners with six equivalent Cs(1)Cl12 cuboctahedra, corners with three equivalent Li(1)Cl6 octahedra, faces with three equivalent Cs(1)Cl12 cuboctahedra, faces with four equivalent Cs(2)Cl12 cuboctahedra,  a faceface with one Sc(1)Cl6 octahedra, faces with three equivalent Li(1)Cl6 octahedra, and faces with three equivalent Sc(2)Cl6 octahedra. The corner-sharing octahedral tilt angles are 11°. In the second Cs site, Cs(2) is bonded to three equivalent Cl(1) and nine equivalent Cl(2) atoms to form CsCl12 cuboctahedra that share corners with three equivalent Cs(1)Cl12 cuboctahedra, corners with six equivalent Cs(2)Cl12 cuboctahedra, corners with three equivalent Sc(2)Cl6 octahedra, faces with three equivalent Cs(2)Cl12 cuboctahedra, faces with four equivalent Cs(1)Cl12 cuboctahedra, faces with three equivalent Sc(1)Cl6 octahedra, and faces with four equivalent Li(1)Cl6 octahedra. The corner-sharing octahedral tilt angles are 14°. Li(1) is bonded to three equivalent Cl(1) and three equivalent Cl(2) atoms to form LiCl6 octahedra that share corners with three equivalent Cs(1)Cl12 cuboctahedra, corners with three equivalent Sc(1)Cl6 octahedra, faces with three equivalent Cs(1)Cl12 cuboctahedra, faces with four equivalent Cs(2)Cl12 cuboctahedra, and  a faceface with one Sc(2)Cl6 octahedra. The corner-sharing octahedral tilt angles are 3°. There are two inequivalent Sc sites. In the first Sc site, Sc(1) is bonded to six equivalent Cl(2) atoms to form ScCl6 octahedra that share corners with six equivalent Li(1)Cl6 octahedra, faces with two equivalent Cs(1)Cl12 cuboctahedra, and faces with six equivalent Cs(2)Cl12 cuboctahedra. The corner-sharing octahedral tilt angles are 3°. In the second Sc site, Sc(2) is bonded to six equivalent Cl(1) atoms to form ScCl6 octahedra that share corners with six equivalent Cs(2)Cl12 cuboctahedra, faces with six equivalent Cs(1)Cl12 cuboctahedra, and faces with two equivalent Li(1)Cl6 octahedra. There are two inequivalent Cl sites. In the first Cl site, Cl(1) is bonded in a 2-coordinate geometry to one Cs(2), three equivalent Cs(1), one Li(1), and one Sc(2) atom. In the second Cl site, Cl(2) is bonded in a distorted linear geometry to one Cs(1), three equivalent Cs(2), one Li(1), and one Sc(1) atom. is represented by the CIF file [CIF]
data_Cs2LiScCl6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   12.894
_cell_length_b   12.894
_cell_length_c   12.894
_cell_angle_alpha   33.612
_cell_angle_beta   33.612
_cell_angle_gamma   33.612
_symmetry_Int_Tables_number   1
_cell_volume   585.150
_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
  Cs  Cs0  1  0.874  0.874  0.874  1.0
  Cs  Cs1  1  0.126  0.126  0.126  1.0
  Cs  Cs2  1  0.711  0.711  0.711  1.0
  Cs  Cs3  1  0.289  0.289  0.289  1.0
  Li  Li4  1  0.589  0.589  0.589  1.0
  Li  Li5  1  0.411  0.411  0.411  1.0
  Sc  Sc6  1  0.000  0.000  0.000  1.0
  Sc  Sc7  1  0.500  0.500  0.500  1.0
  Cl  Cl8  1  0.388  0.849  0.388  1.0
  Cl  Cl9  1  0.388  0.388  0.849  1.0
  Cl  Cl10  1  0.849  0.388  0.388  1.0
  Cl  Cl11  1  0.612  0.151  0.612  1.0
  Cl  Cl12  1  0.612  0.612  0.151  1.0
  Cl  Cl13  1  0.151  0.612  0.612  1.0
  Cl  Cl14  1  0.200  0.719  0.200  1.0
  Cl  Cl15  1  0.200  0.200  0.719  1.0
  Cl  Cl16  1  0.719  0.200  0.200  1.0
  Cl  Cl17  1  0.800  0.281  0.800  1.0
  Cl  Cl18  1  0.800  0.800  0.281  1.0
  Cl  Cl19  1  0.281  0.800  0.800  1.0
[/CIF]
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