Materials Data on Li2Al2(SiO4)3 by Materials Project

Abstract

Li2Al2(SiO4)3 crystallizes in the orthorhombic Fdd2 space group. The structure is three-dimensional. Li is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Li–O bond distances ranging from 2.01–2.30 Å. Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with four SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.73–1.78 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two equivalent AlO4 tetrahedra and corners with two equivalent SiO4 tetrahedra. There is two shorter (1.62 Å) and two longer (1.64 Å) Si–O bond length. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and corners with three equivalent AlO4 tetrahedra. There is three shorter (1.63 Å) and one longer (1.65 Å) Si–O bond length. There are six inequivalent O sites. In the first O site, O is bonded in a trigonal planar geometry to one Li, one Al, and one Si atom. In the second O site, O is bonded in a distorted trigonal planar geometry to one Li, one Al, and one Si atom. In the third O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the fourth O site, O is bonded in a distorted bent 150 degrees geometry to two equivalent Li atoms. In the fifth O site, O is bonded in a bent 150 degrees geometry to one Al and one Si atom. In the sixth O site, O is bonded in a 2-coordinate geometry to one Li, one Al, and one Si atom.