Materials Data on LiAlFeO4 by Materials Project

Abstract

LiFeAlO4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Li is bonded in a 3-coordinate geometry to three O atoms. There are one shorter (1.96 Å) and two longer (2.10 Å) Li–O bond lengths. Fe is bonded to six O atoms to form FeO6 octahedra that share corners with three equivalent AlO6 octahedra, edges with two equivalent FeO6 octahedra, and edges with two equivalent AlO6 octahedra. The corner-sharing octahedra tilt angles range from 27–53°. There are a spread of Fe–O bond distances ranging from 1.91–2.07 Å. Al is bonded to six O atoms to form AlO6 octahedra that share corners with three equivalent FeO6 octahedra, edges with two equivalent FeO6 octahedra, and edges with four equivalent AlO6 octahedra. The corner-sharing octahedra tilt angles range from 27–53°. There are a spread of Al–O bond distances ranging from 1.85–1.97 Å. There are four inequivalent O sites. In the first O site, O is bonded to one Fe and three equivalent Al atoms to form OAl3Fe trigonal pyramids that share a cornercorner with one OLi2AlFe2 trigonal bipyramid, corners with two equivalent OAl3Fe trigonal pyramids, edges with two equivalent OLi2AlFe2 trigonal bipyramids, and edges with two equivalent OAl3Fe trigonal pyramids. In the second O site, O is bonded in a 3-coordinate geometry to one Li and two equivalent Fe atoms. In the third O site, O is bonded in a trigonal planar geometry to one Fe and two equivalent Al atoms. In the fourth O site, O is bonded to two equivalent Li, two equivalent Fe, and one Al atom to form distorted OLi2AlFe2 trigonal bipyramids that share a cornercorner with one OAl3Fe trigonal pyramid, edges with two equivalent OLi2AlFe2 trigonal bipyramids, and edges with two equivalent OAl3Fe trigonal pyramids.