Materials Data on NaLi2PO4 by Materials Project

Abstract

NaLi2PO4 is Aluminum carbonitride-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.30–2.82 Å. Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four equivalent LiO4 tetrahedra and corners with four equivalent PO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.98–2.02 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with eight equivalent LiO4 tetrahedra. All P–O bond lengths are 1.56 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Na1+, two equivalent Li1+, and one P5+ atom. In the second O2- site, O2- is bonded to one Na1+, two equivalent Li1+, and one P5+ atom to form distorted corner-sharing ONaLi2P trigonal pyramids. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Na1+, two equivalent Li1+, and one P5+ atom.