The structure described by Li3ScCl6 crystallizes in the monoclinic C2 space group. There are seven inequivalent Li sites. In the first Li site, Li(1) is bonded to one Cl(1), one Cl(3), one Cl(5), one Cl(6), one Cl(7), and one Cl(9) atom to form LiCl6 octahedra that share  a cornercorner with one Li(4)Cl6 octahedra,  a cornercorner with one Li(6)Cl6 octahedra,  an edgeedge with one Li(4)Cl6 octahedra,  an edgeedge with one Li(6)Cl6 octahedra, edges with three equivalent Li(3)Cl6 octahedra, and edges with three equivalent Sc(1)Cl6 octahedra. The corner-sharing octahedral tilt angles are 5°. In the second Li site, Li(2) is bonded to one Cl(10), one Cl(11), one Cl(12), one Cl(2), one Cl(4), and one Cl(8) atom to form LiCl6 octahedra that share  a cornercorner with one Li(4)Cl6 octahedra,  a cornercorner with one Li(5)Cl6 octahedra,  an edgeedge with one Li(4)Cl6 octahedra,  an edgeedge with one Li(5)Cl6 octahedra, edges with three equivalent Li(7)Cl6 octahedra, and edges with three equivalent Sc(2)Cl6 octahedra. The corner-sharing octahedral tilt angles are 5°. In the third Li site, Li(3) is bonded to one Cl(1), one Cl(3), one Cl(5), one Cl(6), one Cl(7), and one Cl(9) atom to form LiCl6 octahedra that share  a cornercorner with one Li(4)Cl6 octahedra,  a cornercorner with one Li(6)Cl6 octahedra,  an edgeedge with one Li(4)Cl6 octahedra,  an edgeedge with one Li(6)Cl6 octahedra, edges with three equivalent Li(1)Cl6 octahedra, and edges with three equivalent Sc(1)Cl6 octahedra. The corner-sharing octahedral tilt angles are 6°. In the fourth Li site, Li(4) is bonded to one Cl(1), one Cl(10), one Cl(2), one Cl(4), one Cl(6), and one Cl(7) atom to form LiCl6 octahedra that share  a cornercorner with one Li(1)Cl6 octahedra,  a cornercorner with one Li(2)Cl6 octahedra,  a cornercorner with one Li(3)Cl6 octahedra,  a cornercorner with one Li(7)Cl6 octahedra,  a cornercorner with one Sc(1)Cl6 octahedra,  a cornercorner with one Sc(2)Cl6 octahedra,  an edgeedge with one Li(1)Cl6 octahedra,  an edgeedge with one Li(2)Cl6 octahedra,  an edgeedge with one Li(3)Cl6 octahedra,  an edgeedge with one Li(7)Cl6 octahedra,  an edgeedge with one Sc(1)Cl6 octahedra, and  an edgeedge with one Sc(2)Cl6 octahedra. The corner-sharing octahedral tilt angles range from 4-6°. In the fifth Li site, Li(5) is bonded to two equivalent Cl(11), two equivalent Cl(12), and two equivalent Cl(8) atoms to form LiCl6 octahedra that share corners with two equivalent Li(2)Cl6 octahedra, corners with two equivalent Li(7)Cl6 octahedra, corners with two equivalent Sc(2)Cl6 octahedra, edges with two equivalent Li(2)Cl6 octahedra, edges with two equivalent Li(7)Cl6 octahedra, and edges with two equivalent Sc(2)Cl6 octahedra. The corner-sharing octahedral tilt angles range from 4-5°. In the sixth Li site, Li(6) is bonded to two equivalent Cl(3), two equivalent Cl(5), and two equivalent Cl(9) atoms to form LiCl6 octahedra that share corners with two equivalent Li(1)Cl6 octahedra, corners with two equivalent Li(3)Cl6 octahedra, corners with two equivalent Sc(1)Cl6 octahedra, edges with two equivalent Li(1)Cl6 octahedra, edges with two equivalent Li(3)Cl6 octahedra, and edges with two equivalent Sc(1)Cl6 octahedra. The corner-sharing octahedral tilt angles range from 4-6°. In the seventh Li site, Li(7) is bonded to one Cl(10), one Cl(11), one Cl(12), one Cl(2), one Cl(4), and one Cl(8) atom to form LiCl6 octahedra that share  a cornercorner with one Li(4)Cl6 octahedra,  a cornercorner with one Li(5)Cl6 octahedra,  an edgeedge with one Li(4)Cl6 octahedra,  an edgeedge with one Li(5)Cl6 octahedra, edges with three equivalent Li(2)Cl6 octahedra, and edges with three equivalent Sc(2)Cl6 octahedra. The corner-sharing octahedral tilt angles are 5°. There are two inequivalent Sc sites. In the first Sc site, Sc(1) is bonded to one Cl(1), one Cl(3), one Cl(5), one Cl(6), one Cl(7), and one Cl(9) atom to form ScCl6 octahedra that share  a cornercorner with one Li(4)Cl6 octahedra,  a cornercorner with one Li(6)Cl6 octahedra,  an edgeedge with one Li(4)Cl6 octahedra,  an edgeedge with one Li(6)Cl6 octahedra, edges with three equivalent Li(1)Cl6 octahedra, and edges with three equivalent Li(3)Cl6 octahedra. The corner-sharing octahedral tilt angles are 4°. In the second Sc site, Sc(2) is bonded to one Cl(10), one Cl(11), one Cl(12), one Cl(2), one Cl(4), and one Cl(8) atom to form ScCl6 octahedra that share  a cornercorner with one Li(4)Cl6 octahedra,  a cornercorner with one Li(5)Cl6 octahedra,  an edgeedge with one Li(4)Cl6 octahedra,  an edgeedge with one Li(5)Cl6 octahedra, edges with three equivalent Li(2)Cl6 octahedra, and edges with three equivalent Li(7)Cl6 octahedra. The corner-sharing octahedral tilt angles are 4°. There are twelve inequivalent Cl sites. In the first Cl site, Cl(1) is bonded in a rectangular see-saw-like geometry to one Li(1), one Li(3), one Li(4), and one Sc(1) atom. In the second Cl site, Cl(2) is bonded in a rectangular see-saw-like geometry to one Li(2), one Li(4), one Li(7), and one Sc(2) atom. In the third Cl site, Cl(3) is bonded in a rectangular see-saw-like geometry to one Li(1), one Li(3), one Li(6), and one Sc(1) atom. In the fourth Cl site, Cl(4) is bonded in a rectangular see-saw-like geometry to one Li(2), one Li(4), one Li(7), and one Sc(2) atom. In the fifth Cl site, Cl(5) is bonded in a rectangular see-saw-like geometry to one Li(1), one Li(3), one Li(6), and one Sc(1) atom. In the sixth Cl site, Cl(6) is bonded in a rectangular see-saw-like geometry to one Li(1), one Li(3), one Li(4), and one Sc(1) atom. In the seventh Cl site, Cl(7) is bonded in a rectangular see-saw-like geometry to one Li(1), one Li(3), one Li(4), and one Sc(1) atom. In the eighth Cl site, Cl(8) is bonded in a rectangular see-saw-like geometry to one Li(2), one Li(5), one Li(7), and one Sc(2) atom. In the ninth Cl site, Cl(9) is bonded in a rectangular see-saw-like geometry to one Li(1), one Li(3), one Li(6), and one Sc(1) atom. In the tenth Cl site, Cl(10) is bonded in a rectangular see-saw-like geometry to one Li(2), one Li(4), one Li(7), and one Sc(2) atom. In the eleventh Cl site, Cl(11) is bonded in a rectangular see-saw-like geometry to one Li(2), one Li(5), one Li(7), and one Sc(2) atom. In the twelfth Cl site, Cl(12) is bonded in a rectangular see-saw-like geometry to one Li(2), one Li(5), one Li(7), and one Sc(2) atom. is represented by the CIF card [CIF]
data_Li3ScCl6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.315
_cell_length_b   6.315
_cell_length_c   23.938
_cell_angle_alpha   87.416
_cell_angle_beta   87.416
_cell_angle_gamma   119.832
_symmetry_Int_Tables_number   1
_cell_volume   824.801
_cell_formula_units_Z   4
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  0.082  0.169  0.625  1.0
  Li  Li1  1  0.831  0.918  0.375  1.0
  Li  Li2  1  0.582  0.662  0.125  1.0
  Li  Li3  1  0.420  0.831  0.625  1.0
  Li  Li4  1  0.338  0.418  0.875  1.0
  Li  Li5  1  0.709  0.791  0.750  1.0
  Li  Li6  1  0.169  0.580  0.375  1.0
  Li  Li7  1  0.625  0.375  0.000  1.0
  Li  Li8  1  0.459  0.541  0.500  1.0
  Li  Li9  1  0.917  0.337  0.125  1.0
  Li  Li10  1  0.209  0.291  0.250  1.0
  Li  Li11  1  0.663  0.083  0.875  1.0
  Sc  Sc12  1  0.752  0.499  0.625  1.0
  Sc  Sc13  1  0.501  0.248  0.375  1.0
  Sc  Sc14  1  0.248  0.997  0.125  1.0
  Sc  Sc15  1  0.003  0.752  0.875  1.0
  Cl  Cl16  1  0.417  0.492  0.686  1.0
  Cl  Cl17  1  0.697  0.457  0.815  1.0
  Cl  Cl18  1  0.167  0.242  0.436  1.0
  Cl  Cl19  1  0.006  0.087  0.816  1.0
  Cl  Cl20  1  0.439  0.202  0.566  1.0
  Cl  Cl21  1  0.913  0.994  0.184  1.0
  Cl  Cl22  1  0.758  0.833  0.564  1.0
  Cl  Cl23  1  0.729  0.146  0.683  1.0
  Cl  Cl24  1  0.188  0.951  0.317  1.0
  Cl  Cl25  1  0.049  0.812  0.683  1.0
  Cl  Cl26  1  0.656  0.719  0.936  1.0
  Cl  Cl27  1  0.508  0.583  0.314  1.0
  Cl  Cl28  1  0.479  0.896  0.433  1.0
  Cl  Cl29  1  0.352  0.767  0.817  1.0
  Cl  Cl30  1  0.935  0.687  0.068  1.0
  Cl  Cl31  1  0.798  0.561  0.434  1.0
  Cl  Cl32  1  0.281  0.344  0.064  1.0
  Cl  Cl33  1  0.233  0.648  0.183  1.0
  Cl  Cl34  1  0.104  0.521  0.567  1.0
  Cl  Cl35  1  0.543  0.303  0.185  1.0
  Cl  Cl36  1  0.968  0.400  0.934  1.0
  Cl  Cl37  1  0.854  0.271  0.317  1.0
  Cl  Cl38  1  0.313  0.065  0.932  1.0
  Cl  Cl39  1  0.600  0.032  0.066  1.0
[/CIF]
.
The structure described by Li3ScCl6 crystallizes in the monoclinic C2 space group. There are seven inequivalent Li sites. In the first Li site, Li(1) is bonded to one Cl(1), one Cl(3), one Cl(5), one Cl(6), one Cl(7), and one Cl(9) atom to form LiCl6 octahedra that share  a cornercorner with one Li(4)Cl6 octahedra,  a cornercorner with one Li(6)Cl6 octahedra,  an edgeedge with one Li(4)Cl6 octahedra,  an edgeedge with one Li(6)Cl6 octahedra, edges with three equivalent Li(3)Cl6 octahedra, and edges with three equivalent Sc(1)Cl6 octahedra. The corner-sharing octahedral tilt angles are 5°. In the second Li site, Li(2) is bonded to one Cl(10), one Cl(11), one Cl(12), one Cl(2), one Cl(4), and one Cl(8) atom to form LiCl6 octahedra that share  a cornercorner with one Li(4)Cl6 octahedra,  a cornercorner with one Li(5)Cl6 octahedra,  an edgeedge with one Li(4)Cl6 octahedra,  an edgeedge with one Li(5)Cl6 octahedra, edges with three equivalent Li(7)Cl6 octahedra, and edges with three equivalent Sc(2)Cl6 octahedra. The corner-sharing octahedral tilt angles are 5°. In the third Li site, Li(3) is bonded to one Cl(1), one Cl(3), one Cl(5), one Cl(6), one Cl(7), and one Cl(9) atom to form LiCl6 octahedra that share  a cornercorner with one Li(4)Cl6 octahedra,  a cornercorner with one Li(6)Cl6 octahedra,  an edgeedge with one Li(4)Cl6 octahedra,  an edgeedge with one Li(6)Cl6 octahedra, edges with three equivalent Li(1)Cl6 octahedra, and edges with three equivalent Sc(1)Cl6 octahedra. The corner-sharing octahedral tilt angles are 6°. In the fourth Li site, Li(4) is bonded to one Cl(1), one Cl(10), one Cl(2), one Cl(4), one Cl(6), and one Cl(7) atom to form LiCl6 octahedra that share  a cornercorner with one Li(1)Cl6 octahedra,  a cornercorner with one Li(2)Cl6 octahedra,  a cornercorner with one Li(3)Cl6 octahedra,  a cornercorner with one Li(7)Cl6 octahedra,  a cornercorner with one Sc(1)Cl6 octahedra,  a cornercorner with one Sc(2)Cl6 octahedra,  an edgeedge with one Li(1)Cl6 octahedra,  an edgeedge with one Li(2)Cl6 octahedra,  an edgeedge with one Li(3)Cl6 octahedra,  an edgeedge with one Li(7)Cl6 octahedra,  an edgeedge with one Sc(1)Cl6 octahedra, and  an edgeedge with one Sc(2)Cl6 octahedra. The corner-sharing octahedral tilt angles range from 4-6°. In the fifth Li site, Li(5) is bonded to two equivalent Cl(11), two equivalent Cl(12), and two equivalent Cl(8) atoms to form LiCl6 octahedra that share corners with two equivalent Li(2)Cl6 octahedra, corners with two equivalent Li(7)Cl6 octahedra, corners with two equivalent Sc(2)Cl6 octahedra, edges with two equivalent Li(2)Cl6 octahedra, edges with two equivalent Li(7)Cl6 octahedra, and edges with two equivalent Sc(2)Cl6 octahedra. The corner-sharing octahedral tilt angles range from 4-5°. In the sixth Li site, Li(6) is bonded to two equivalent Cl(3), two equivalent Cl(5), and two equivalent Cl(9) atoms to form LiCl6 octahedra that share corners with two equivalent Li(1)Cl6 octahedra, corners with two equivalent Li(3)Cl6 octahedra, corners with two equivalent Sc(1)Cl6 octahedra, edges with two equivalent Li(1)Cl6 octahedra, edges with two equivalent Li(3)Cl6 octahedra, and edges with two equivalent Sc(1)Cl6 octahedra. The corner-sharing octahedral tilt angles range from 4-6°. In the seventh Li site, Li(7) is bonded to one Cl(10), one Cl(11), one Cl(12), one Cl(2), one Cl(4), and one Cl(8) atom to form LiCl6 octahedra that share  a cornercorner with one Li(4)Cl6 octahedra,  a cornercorner with one Li(5)Cl6 octahedra,  an edgeedge with one Li(4)Cl6 octahedra,  an edgeedge with one Li(5)Cl6 octahedra, edges with three equivalent Li(2)Cl6 octahedra, and edges with three equivalent Sc(2)Cl6 octahedra. The corner-sharing octahedral tilt angles are 5°. There are two inequivalent Sc sites. In the first Sc site, Sc(1) is bonded to one Cl(1), one Cl(3), one Cl(5), one Cl(6), one Cl(7), and one Cl(9) atom to form ScCl6 octahedra that share  a cornercorner with one Li(4)Cl6 octahedra,  a cornercorner with one Li(6)Cl6 octahedra,  an edgeedge with one Li(4)Cl6 octahedra,  an edgeedge with one Li(6)Cl6 octahedra, edges with three equivalent Li(1)Cl6 octahedra, and edges with three equivalent Li(3)Cl6 octahedra. The corner-sharing octahedral tilt angles are 4°. In the second Sc site, Sc(2) is bonded to one Cl(10), one Cl(11), one Cl(12), one Cl(2), one Cl(4), and one Cl(8) atom to form ScCl6 octahedra that share  a cornercorner with one Li(4)Cl6 octahedra,  a cornercorner with one Li(5)Cl6 octahedra,  an edgeedge with one Li(4)Cl6 octahedra,  an edgeedge with one Li(5)Cl6 octahedra, edges with three equivalent Li(2)Cl6 octahedra, and edges with three equivalent Li(7)Cl6 octahedra. The corner-sharing octahedral tilt angles are 4°. There are twelve inequivalent Cl sites. In the first Cl site, Cl(1) is bonded in a rectangular see-saw-like geometry to one Li(1), one Li(3), one Li(4), and one Sc(1) atom. In the second Cl site, Cl(2) is bonded in a rectangular see-saw-like geometry to one Li(2), one Li(4), one Li(7), and one Sc(2) atom. In the third Cl site, Cl(3) is bonded in a rectangular see-saw-like geometry to one Li(1), one Li(3), one Li(6), and one Sc(1) atom. In the fourth Cl site, Cl(4) is bonded in a rectangular see-saw-like geometry to one Li(2), one Li(4), one Li(7), and one Sc(2) atom. In the fifth Cl site, Cl(5) is bonded in a rectangular see-saw-like geometry to one Li(1), one Li(3), one Li(6), and one Sc(1) atom. In the sixth Cl site, Cl(6) is bonded in a rectangular see-saw-like geometry to one Li(1), one Li(3), one Li(4), and one Sc(1) atom. In the seventh Cl site, Cl(7) is bonded in a rectangular see-saw-like geometry to one Li(1), one Li(3), one Li(4), and one Sc(1) atom. In the eighth Cl site, Cl(8) is bonded in a rectangular see-saw-like geometry to one Li(2), one Li(5), one Li(7), and one Sc(2) atom. In the ninth Cl site, Cl(9) is bonded in a rectangular see-saw-like geometry to one Li(1), one Li(3), one Li(6), and one Sc(1) atom. In the tenth Cl site, Cl(10) is bonded in a rectangular see-saw-like geometry to one Li(2), one Li(4), one Li(7), and one Sc(2) atom. In the eleventh Cl site, Cl(11) is bonded in a rectangular see-saw-like geometry to one Li(2), one Li(5), one Li(7), and one Sc(2) atom. In the twelfth Cl site, Cl(12) is bonded in a rectangular see-saw-like geometry to one Li(2), one Li(5), one Li(7), and one Sc(2) atom. is represented by the CIF card [CIF]
data_Li3ScCl6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.315
_cell_length_b   6.315
_cell_length_c   23.938
_cell_angle_alpha   87.416
_cell_angle_beta   87.416
_cell_angle_gamma   119.832
_symmetry_Int_Tables_number   1
_cell_volume   824.801
_cell_formula_units_Z   4
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  0.082  0.169  0.625  1.0
  Li  Li1  1  0.831  0.918  0.375  1.0
  Li  Li2  1  0.582  0.662  0.125  1.0
  Li  Li3  1  0.420  0.831  0.625  1.0
  Li  Li4  1  0.338  0.418  0.875  1.0
  Li  Li5  1  0.709  0.791  0.750  1.0
  Li  Li6  1  0.169  0.580  0.375  1.0
  Li  Li7  1  0.625  0.375  0.000  1.0
  Li  Li8  1  0.459  0.541  0.500  1.0
  Li  Li9  1  0.917  0.337  0.125  1.0
  Li  Li10  1  0.209  0.291  0.250  1.0
  Li  Li11  1  0.663  0.083  0.875  1.0
  Sc  Sc12  1  0.752  0.499  0.625  1.0
  Sc  Sc13  1  0.501  0.248  0.375  1.0
  Sc  Sc14  1  0.248  0.997  0.125  1.0
  Sc  Sc15  1  0.003  0.752  0.875  1.0
  Cl  Cl16  1  0.417  0.492  0.686  1.0
  Cl  Cl17  1  0.697  0.457  0.815  1.0
  Cl  Cl18  1  0.167  0.242  0.436  1.0
  Cl  Cl19  1  0.006  0.087  0.816  1.0
  Cl  Cl20  1  0.439  0.202  0.566  1.0
  Cl  Cl21  1  0.913  0.994  0.184  1.0
  Cl  Cl22  1  0.758  0.833  0.564  1.0
  Cl  Cl23  1  0.729  0.146  0.683  1.0
  Cl  Cl24  1  0.188  0.951  0.317  1.0
  Cl  Cl25  1  0.049  0.812  0.683  1.0
  Cl  Cl26  1  0.656  0.719  0.936  1.0
  Cl  Cl27  1  0.508  0.583  0.314  1.0
  Cl  Cl28  1  0.479  0.896  0.433  1.0
  Cl  Cl29  1  0.352  0.767  0.817  1.0
  Cl  Cl30  1  0.935  0.687  0.068  1.0
  Cl  Cl31  1  0.798  0.561  0.434  1.0
  Cl  Cl32  1  0.281  0.344  0.064  1.0
  Cl  Cl33  1  0.233  0.648  0.183  1.0
  Cl  Cl34  1  0.104  0.521  0.567  1.0
  Cl  Cl35  1  0.543  0.303  0.185  1.0
  Cl  Cl36  1  0.968  0.400  0.934  1.0
  Cl  Cl37  1  0.854  0.271  0.317  1.0
  Cl  Cl38  1  0.313  0.065  0.932  1.0
  Cl  Cl39  1  0.600  0.032  0.066  1.0
[/CIF]
.