Materials Data on Li2AlFeO4 by Materials Project

Abstract

Li2FeAlO4 crystallizes in the orthorhombic Pca2_1 space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first 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 1.98–2.28 Å. In the second Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.99–2.71 Å. In the third Li1+ site, Li1+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.92–1.96 Å. In the fourth Li1+ site, Li1+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.95–1.99 Å. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with four AlO4 tetrahedra. There is one shorter (1.90 Å) and three longer (1.92 Å) Fe–O bond length. In the second Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with four AlO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.88–1.93 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four FeO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.78–1.80 Å. In the second Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four FeO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.76–1.80 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to two Li1+, one Fe3+, and one Al3+ atom to form corner-sharing OLi2AlFe 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 a mixture of edge and corner-sharing OLi2AlFe tetrahedra. In the fourth O2- site, O2- is bonded to two Li1+, one Fe3+, and one Al3+ atom to form a mixture of distorted edge and corner-sharing OLi2AlFe tetrahedra. In the fifth O2- site, O2- is bonded to two Li1+, one Fe3+, and one Al3+ atom to form corner-sharing OLi2AlFe tetrahedra. In the sixth O2- site, O2- is bonded to two Li1+, one Fe3+, and one Al3+ atom to form corner-sharing OLi2AlFe tetrahedra. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Fe3+, and one Al3+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+, one Fe3+, and one Al3+ atom.