Materials Data on LiNiPO4 by Materials Project

Abstract

LiNiPO4 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Li1+ is bonded in a 3-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.92–2.61 Å. Ni2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ni–O bond distances ranging from 1.99–2.60 Å. P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.54 Å) and two longer (1.57 Å) P–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Li1+, two equivalent Ni2+, and one P5+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two equivalent Ni2+, and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ni2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Ni2+, and one P5+ atom.