Materials Data on LiVPO4 by Materials Project

Abstract

LiVPO4 crystallizes in the orthorhombic Fdd2 space group. The structure is three-dimensional. Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.13–2.40 Å. V2+ is bonded to six O2- atoms to form distorted VO6 pentagonal pyramids that share corners with four equivalent VO6 pentagonal pyramids, corners with four equivalent PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. There are a spread of V–O bond distances ranging from 2.13–2.29 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent VO6 pentagonal pyramids and an edgeedge with one VO6 pentagonal pyramid. There is two shorter (1.55 Å) and two longer (1.57 Å) P–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Li1+, one V2+, and one P5+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two equivalent V2+, and one P5+ atom.