Materials Data on LiSn(PO3)3 by Materials Project

Abstract

LiSn(PO3)3 crystallizes in the hexagonal P-6c2 space group. The structure is three-dimensional. Li1+ is bonded to six equivalent O2- atoms to form LiO6 octahedra that share corners with six equivalent PO4 tetrahedra and edges with three equivalent SnO6 octahedra. All Li–O bond lengths are 2.27 Å. Sn2+ is bonded to six equivalent O2- atoms to form distorted SnO6 octahedra that share corners with six equivalent PO4 tetrahedra and edges with three equivalent LiO6 octahedra. All Sn–O bond lengths are 2.55 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent LiO6 octahedra, corners with two equivalent SnO6 octahedra, and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–56°. There are a spread of P–O bond distances ranging from 1.51–1.61 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent P5+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Sn2+, and one P5+ atom.