Materials Data on LiFeO2 by Materials Project

Abstract

LiFeO2 is Enargite-like structured and crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra, corners with eight FeO4 tetrahedra, and an edgeedge with one LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.98–2.18 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with eight FeO4 tetrahedra and edges with two LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.97–2.05 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 FeO4 tetrahedra and corners with eight LiO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.90–1.92 Å. In the second Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with four FeO4 tetrahedra and corners with eight LiO4 tetrahedra. All Fe–O bond lengths are 1.91 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to two Li1+ and two equivalent Fe3+ atoms to form a mixture of edge and corner-sharing OLi2Fe2 tetrahedra. In the second O2- site, O2- is bonded to two Li1+ and two equivalent Fe3+ atoms to form a mixture of distorted edge and corner-sharing OLi2Fe2 tetrahedra. In the third O2- site, O2- is bonded to two equivalent Li1+ and two Fe3+ atoms to form a mixture of edge and corner-sharing OLi2Fe2 tetrahedra. In the fourth O2- site, O2- is bonded to two equivalent Li1+ and two Fe3+ atoms to form corner-sharing OLi2Fe2 tetrahedra.