Materials Data on LiNiPO4 by Materials Project

Abstract

LiNiPO4 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent NiO4 tetrahedra, corners with six equivalent PO4 tetrahedra, and edges with two equivalent LiO6 octahedra. There are two shorter (2.13 Å) and four longer (2.22 Å) Li–O bond lengths. Ni2+ is bonded to four O2- atoms to form distorted NiO4 tetrahedra that share corners with six equivalent LiO6 octahedra, corners with two equivalent PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 70–79°. There are two shorter (1.95 Å) and two longer (2.08 Å) Ni–O bond lengths. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with six equivalent LiO6 octahedra, corners with two equivalent NiO4 tetrahedra, and an edgeedge with one NiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–51°. There is two shorter (1.54 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 to two equivalent Li1+, one Ni2+, and one P5+ atom to form a mixture of distorted corner and edge-sharing OLi2NiP tetrahedra. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Ni2+, and one P5+ atom.