Materials Data on LiAlPO5 by Materials Project

Abstract

LiAlPO5 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Li is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Li–O bond distances ranging from 1.98–2.58 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with two equivalent AlO6 octahedra and corners with four equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 37°. There are a spread of Al–O bond distances ranging from 1.85–1.97 Å. In the second Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with two equivalent AlO6 octahedra and corners with four equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 37°. There are a spread of Al–O bond distances ranging from 1.85–1.94 Å. P is bonded to four O atoms to form PO4 tetrahedra that share corners with four AlO6 octahedra. The corner-sharing octahedra tilt angles range from 26–52°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. There are five inequivalent O sites. In the first O site, O is bonded in a rectangular see-saw-like geometry to two equivalent Li, one Al, and one P atom. In the second O site, O is bonded in a distorted trigonal non-coplanar geometry to one Li and two Al atoms. In the third O site, O is bonded in a distorted T-shaped geometry to one Li, one Al, and one P atom. In the fourth O site, O is bonded in a 2-coordinate geometry to one Li, one Al, and one P atom. In the fifth O site, O is bonded in a distorted trigonal planar geometry to one Li, one Al, and one P atom.