Li3Sc(BO3)2 crystallizes in the monoclinic P2_1/c space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(2), one O(3), and two equivalent O(1) atoms to form distorted LiO4 tetrahedra that share corners with two equivalent Sc(1)O6 octahedra, corners with two equivalent Li(1)O4 tetrahedra, and  an edgeedge with one Sc(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 68-77°. In the second Li site, Li(2) is bonded in a square co-planar geometry to two equivalent O(2) and two equivalent O(3) atoms. Sc(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form ScO6 octahedra that share corners with four equivalent Li(1)O4 tetrahedra and edges with two equivalent Li(1)O4 tetrahedra. B(1) is bonded in a trigonal planar geometry to one O(1), one O(2), and one O(3) atom. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to two equivalent Li(1), one Sc(1), and one B(1) atom. In the second O site, O(2) is bonded to one Li(1), one Li(2), one Sc(1), and one B(1) atom to form distorted corner-sharing OLi2ScB tetrahedra. In the third O site, O(3) is bonded in a rectangular see-saw-like geometry to one Li(1), one Li(2), one Sc(1), and one B(1) atom.
Li3Sc(BO3)2 crystallizes in the monoclinic P2_1/c space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(2), one O(3), and two equivalent O(1) atoms to form distorted LiO4 tetrahedra that share corners with two equivalent Sc(1)O6 octahedra, corners with two equivalent Li(1)O4 tetrahedra, and  an edgeedge with one Sc(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 68-77°. The Li(1)-O(2) bond length is 1.93 Å. The Li(1)-O(3) bond length is 1.97 Å. There is one shorter (2.01 Å) and one longer (2.14 Å) Li(1)-O(1) bond length. In the second Li site, Li(2) is bonded in a square co-planar geometry to two equivalent O(2) and two equivalent O(3) atoms. Both Li(2)-O(2) bond lengths are 2.13 Å. Both Li(2)-O(3) bond lengths are 2.03 Å. Sc(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form ScO6 octahedra that share corners with four equivalent Li(1)O4 tetrahedra and edges with two equivalent Li(1)O4 tetrahedra. Both Sc(1)-O(1) bond lengths are 2.14 Å. Both Sc(1)-O(2) bond lengths are 2.10 Å. Both Sc(1)-O(3) bond lengths are 2.13 Å. B(1) is bonded in a trigonal planar geometry to one O(1), one O(2), and one O(3) atom. The B(1)-O(1) bond length is 1.39 Å. The B(1)-O(2) bond length is 1.39 Å. The B(1)-O(3) bond length is 1.38 Å. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to two equivalent Li(1), one Sc(1), and one B(1) atom. In the second O site, O(2) is bonded to one Li(1), one Li(2), one Sc(1), and one B(1) atom to form distorted corner-sharing OLi2ScB tetrahedra. In the third O site, O(3) is bonded in a rectangular see-saw-like geometry to one Li(1), one Li(2), one Sc(1), and one B(1) atom.