Materials Data on LiNiPO4 by Materials Project

Abstract

LiNiPO4 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. Li1+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.97–2.05 Å. Ni2+ is bonded to five O2- atoms to form distorted NiO5 trigonal bipyramids that share corners with three equivalent PO4 tetrahedra, corners with two equivalent NiO5 trigonal bipyramids, and an edgeedge with one PO4 tetrahedra. There are a spread of Ni–O bond distances ranging from 1.95–2.21 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent NiO5 trigonal bipyramids and an edgeedge with one NiO5 trigonal bipyramid. 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 to two equivalent Li1+, one Ni2+, and one P5+ atom to form distorted corner-sharing OLi2NiP tetrahedra. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ni2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Ni2+, and one P5+ atom.