Materials Data on LiNiPO4 by Materials Project

Abstract

LiNiPO4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Li1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.93–1.97 Å. Ni2+ is bonded to five O2- atoms to form NiO5 square pyramids that share corners with five equivalent PO4 tetrahedra and edges with two equivalent NiO5 square pyramids. There are a spread of Ni–O bond distances ranging from 1.97–2.12 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with five equivalent NiO5 square pyramids. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ni2+ and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ni2+ and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Li1+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ni2+, and one P5+ atom.