Materials Data on Li2Sc(PO4)2 by Materials Project

Abstract

Li2Sc(PO4)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Li is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Li–O bond distances ranging from 1.98–2.23 Å. Sc is bonded to six O atoms to form ScO6 octahedra that share corners with six equivalent PO4 tetrahedra. There are a spread of Sc–O bond distances ranging from 2.08–2.18 Å. P is bonded to four O atoms to form PO4 tetrahedra that share corners with three equivalent ScO6 octahedra. The corner-sharing octahedra tilt angles range from 20–54°. There is three shorter (1.55 Å) and one longer (1.56 Å) P–O bond length. There are four inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to one Li, one Sc, and one P atom. In the second O site, O is bonded in a distorted T-shaped geometry to one Li, one Sc, and one P atom. In the third O site, O is bonded in a T-shaped geometry to one Li, one Sc, and one P atom. In the fourth O site, O is bonded in a distorted trigonal non-coplanar geometry to two equivalent Li and one P atom.