Materials Data on Li2AlFeO4 by Materials Project

Abstract

Li2FeAlO4 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 five O2- atoms to form LiO5 trigonal bipyramids that share corners with four LiO5 trigonal bipyramids, corners with four equivalent AlO5 trigonal bipyramids, an edgeedge with one AlO5 trigonal bipyramid, edges with two equivalent LiO5 trigonal bipyramids, and edges with three equivalent FeO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 2.03–2.11 Å. In the second Li1+ site, Li1+ is bonded to five O2- atoms to form LiO5 trigonal bipyramids that share corners with two equivalent LiO5 trigonal bipyramids, corners with two equivalent AlO5 trigonal bipyramids, corners with four equivalent FeO5 trigonal bipyramids, an edgeedge with one FeO5 trigonal bipyramid, edges with two equivalent AlO5 trigonal bipyramids, and edges with three LiO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 2.04–2.11 Å. Fe3+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share corners with two equivalent FeO5 trigonal bipyramids, corners with two equivalent AlO5 trigonal bipyramids, corners with four equivalent LiO5 trigonal bipyramids, edges with two equivalent AlO5 trigonal bipyramids, and edges with four LiO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 1.91–2.10 Å. Al3+ is bonded to five O2- atoms to form AlO5 trigonal bipyramids that share corners with two equivalent FeO5 trigonal bipyramids, corners with six LiO5 trigonal bipyramids, an edgeedge with one AlO5 trigonal bipyramid, edges with two equivalent FeO5 trigonal bipyramids, and edges with three LiO5 trigonal bipyramids. There are a spread of Al–O bond distances ranging from 1.81–2.00 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+, one Fe3+, and one Al3+ atom to form OLi3AlFe trigonal bipyramids that share corners with eight OLi3AlFe trigonal bipyramids and edges with six OLi2Al2Fe trigonal bipyramids. In the second O2- site, O2- is bonded to two Li1+, one Fe3+, and two equivalent Al3+ atoms to form a mixture of edge and corner-sharing OLi2Al2Fe trigonal bipyramids. In the third O2- site, O2- is bonded to three Li1+, one Fe3+, and one Al3+ atom to form a mixture of edge and corner-sharing OLi3AlFe trigonal bipyramids. In the fourth O2- site, O2- is bonded to two Li1+, two equivalent Fe3+, and one Al3+ atom to form OLi2AlFe2 trigonal bipyramids that share corners with eight OLi2Al2Fe trigonal bipyramids and edges with six OLi3AlFe trigonal bipyramids.