Materials Data on Li3FeO3 by Materials Project

Abstract

Li3FeO3 is Hausmannite-derived structured and 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 in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.97–2.64 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with four equivalent FeO4 tetrahedra and edges with two equivalent LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 2.00–2.25 Å. In the third Li1+ site, Li1+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.96–2.04 Å. Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with two equivalent FeO4 tetrahedra and corners with four equivalent LiO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.86–1.96 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to five Li1+ and one Fe3+ atom to form OLi5Fe octahedra that share corners with two equivalent OLi5Fe octahedra, corners with six equivalent OLi3Fe tetrahedra, and an edgeedge with one OLi5Fe octahedra. The corner-sharing octahedral tilt angles are 21°. In the second O2- site, O2- is bonded to three Li1+ and one Fe3+ atom to form distorted OLi3Fe tetrahedra that share corners with six equivalent OLi5Fe octahedra and an edgeedge with one OLi3Fe tetrahedra. The corner-sharing octahedra tilt angles range from 50–67°. In the third O2- site, O2- is bonded in a 6-coordinate geometry to four Li1+ and two equivalent Fe3+ atoms.