Materials Data on LiAlSiO5 by Materials Project

Abstract

LiAlSiO5 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with three equivalent AlO4 tetrahedra and corners with three equivalent SiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.96–2.08 Å. Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with three equivalent LiO4 tetrahedra and corners with four equivalent SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.74–1.78 Å. Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three equivalent LiO4 tetrahedra and corners with four equivalent AlO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. There are five inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Al and one Si atom. In the second O site, O is bonded in a trigonal planar geometry to one Li, one Al, and one Si atom. In the third O site, O is bonded in a trigonal planar geometry to one Li, one Al, and one Si atom. In the fourth O site, O is bonded in a trigonal planar geometry to one Li, one Al, and one Si atom. In the fifth O site, O is bonded in a single-bond geometry to one Li atom.