Materials Data on Li2AlFeO4 by Materials Project

Abstract

Li2FeAlO4 is Stannite-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent AlO4 tetrahedra, corners with four equivalent LiO4 tetrahedra, corners with four equivalent FeO4 tetrahedra, and an edgeedge with one LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.96–2.06 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four equivalent LiO4 tetrahedra, corners with four equivalent FeO4 tetrahedra, and corners with four equivalent AlO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.89–2.11 Å. Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with four equivalent AlO4 tetrahedra and corners with eight LiO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.80–2.01 Å. Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four equivalent FeO4 tetrahedra, corners with six LiO4 tetrahedra, and an edgeedge with one AlO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.75–1.84 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+ and one Fe3+ atom to form OLi3Fe tetrahedra that share corners with ten OLi2AlFe tetrahedra and an edgeedge with one OLi3Fe tetrahedra. In the second O2- site, O2- is bonded to two Li1+, one Fe3+, and one Al3+ atom to form corner-sharing OLi2AlFe tetrahedra. In the third O2- site, O2- is bonded to two Li1+, one Fe3+, and one Al3+ atom to form corner-sharing OLi2AlFe tetrahedra. In the fourth O2- site, O2- is bonded to one Li1+, one Fe3+, and two equivalent Al3+ atoms to form OLiAl2Fe tetrahedra that share corners with ten OLi3Fe tetrahedra and an edgeedge with one OLiAl2Fe tetrahedra.