Materials Data on Li3Al(FeO3)2 by Materials Project

Abstract

Li3Al(FeO3)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to five O2- atoms to form LiO5 trigonal bipyramids that share corners with two equivalent AlO5 trigonal bipyramids, corners with three LiO5 trigonal bipyramids, corners with three FeO5 trigonal bipyramids, an edgeedge with one AlO5 trigonal bipyramid, edges with two FeO5 trigonal bipyramids, and edges with three LiO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 1.98–2.19 Å. In the second Li1+ site, Li1+ is bonded to five O2- atoms to form LiO5 trigonal bipyramids that share corners with three LiO5 trigonal bipyramids, corners with five FeO5 trigonal bipyramids, edges with two LiO5 trigonal bipyramids, edges with two equivalent FeO5 trigonal bipyramids, and edges with two equivalent AlO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 1.95–2.13 Å. In the third Li1+ site, Li1+ is bonded to five O2- atoms to form LiO5 trigonal bipyramids that share a cornercorner with one AlO5 trigonal bipyramid, corners with three FeO5 trigonal bipyramids, corners with four LiO5 trigonal bipyramids, an edgeedge with one AlO5 trigonal bipyramid, edges with two FeO5 trigonal bipyramids, and edges with three LiO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 1.98–2.20 Å. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share corners with four LiO5 trigonal bipyramids, corners with four equivalent AlO5 trigonal bipyramids, edges with two equivalent FeO5 trigonal bipyramids, and edges with four LiO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 1.82–2.16 Å. In the second Fe3+ site, Fe3+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share a cornercorner with one AlO5 trigonal bipyramid, corners with seven LiO5 trigonal bipyramids, edges with two LiO5 trigonal bipyramids, edges with two equivalent FeO5 trigonal bipyramids, and edges with two equivalent AlO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 1.92–2.04 Å. Al3+ is bonded to five O2- atoms to form AlO5 trigonal bipyramids that share corners with three LiO5 trigonal bipyramids, corners with five FeO5 trigonal bipyramids, edges with two equivalent FeO5 trigonal bipyramids, and edges with four LiO5 trigonal bipyramids. There are a spread of Al–O bond distances ranging from 1.80–2.00 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to two Li1+, two Fe3+, and one Al3+ atom to form OLi2AlFe2 trigonal bipyramids that share corners with eight OLi4Fe trigonal bipyramids and edges with six OLi2AlFe2 trigonal bipyramids. In the second O2- site, O2- is bonded to two Li1+, two Fe3+, and one Al3+ atom to form OLi2AlFe2 trigonal bipyramids that share corners with eight OLi4Fe trigonal bipyramids and edges with six OLi2AlFe2 trigonal bipyramids. In the third O2- site, O2- is bonded to four Li1+ and one Fe3+ atom to form a mixture of edge and corner-sharing OLi4Fe trigonal bipyramids. In the fourth 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 fifth O2- site, O2- is bonded to two Li1+, two Fe3+, and one Al3+ atom to form a mixture of edge and corner-sharing OLi2AlFe2 trigonal bipyramids. In the sixth O2- site, O2- is bonded to two Li1+, two Fe3+, and one Al3+ atom to form a mixture of edge and corner-sharing OLi2AlFe2 trigonal bipyramids.