Materials Data on Li3Sc(BO3)2 by Materials Project

Abstract

Li3Sc(BO3)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two equivalent ScO6 octahedra, corners with two equivalent LiO4 tetrahedra, and an edgeedge with one ScO6 octahedra. The corner-sharing octahedra tilt angles range from 68–77°. There are a spread of Li–O bond distances ranging from 1.93–2.14 Å. In the second Li1+ site, Li1+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (2.03 Å) and two longer (2.13 Å) Li–O bond lengths. Sc3+ is bonded to six O2- atoms to form ScO6 octahedra that share corners with four equivalent LiO4 tetrahedra and edges with two equivalent LiO4 tetrahedra. There are a spread of Sc–O bond distances ranging from 2.10–2.14 Å. B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.38 Å) and two longer (1.39 Å) B–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Li1+, one Sc3+, and one B3+ atom. In the second O2- site, O2- is bonded to two Li1+, one Sc3+, and one B3+ atom to form distorted corner-sharing OLi2ScB tetrahedra. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Sc3+, and one B3+ atom.