Materials Data on Li3AlFeO4 by Materials Project
Li3FeAlO4 crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional. there are three 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 LiO4 tetrahedra, corners with four equivalent AlO4 tetrahedra, and an edgeedge with one LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.98–2.07 Å. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.93–2.19 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with two equivalent AlO4 tetrahedra, corners with two equivalent LiO4 trigonal pyramids, an edgeedge with one AlO4 tetrahedra, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 1.92–2.26 Å. Fe2+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Fe–O bond distances ranging from 2.03–2.09 Å. Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four equivalent LiO4 tetrahedra, corners with two equivalent LiO4 trigonal pyramids, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Al–O bond distances ranging from 1.78–1.81 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+, one Fe2+, and one Al3+ atom to form a mixture of distorted corner and edge-sharing OLi3AlFe trigonal bipyramids. In the second O2- site, O2- is bonded to three Li1+, one Fe2+, and one Al3+ atom to form a mixture of corner and edge-sharing OLi3AlFe trigonal bipyramids. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three Li1+, one Fe2+, and one Al3+ atom. In the fourth O2- site, O2- is bonded to three Li1+, one Fe2+, and one Al3+ atom to form a mixture of distorted corner and edge-sharing OLi3AlFe trigonal bipyramids.