Materials Data on LiCu(PO3)2 by Materials Project

Abstract

LiCu(PO3)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four equivalent PO4 tetrahedra. There are two shorter (1.90 Å) and two longer (2.10 Å) Li–O bond lengths. Cu1+ is bonded in a distorted linear geometry to two equivalent O2- atoms. Both Cu–O bond lengths are 1.88 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra and corners with two equivalent PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.48–1.62 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent P5+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one P5+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one Cu1+, and one P5+ atom.