Materials Data on LiCrPO4 by Materials Project

Abstract

LiCrPO4 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.98–2.55 Å. There are two inequivalent Cr2+ sites. In the first Cr2+ site, Cr2+ is bonded to six O2- atoms to form distorted CrO6 pentagonal pyramids that share corners with six equivalent PO4 tetrahedra and edges with two equivalent CrO6 pentagonal pyramids. There are a spread of Cr–O bond distances ranging from 2.10–2.31 Å. In the second Cr2+ site, Cr2+ is bonded to six O2- atoms to form distorted CrO6 pentagonal pyramids that share corners with six equivalent PO4 tetrahedra and edges with two equivalent CrO6 pentagonal pyramids. There are a spread of Cr–O bond distances ranging from 2.10–2.31 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with six CrO6 pentagonal pyramids. There are a spread of P–O bond distances ranging from 1.52–1.62 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Li1+, two Cr2+, and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Cr2+, and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Cr2+, and one P5+ atom. In the fourth O2- site, O2- is bonded to one Li1+, two Cr2+, and one P5+ atom to form distorted corner-sharing OLiCr2P tetrahedra.