Materials Data on LiTiFeO4 by Materials Project
LiFeTiO4 is Spinel-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three equivalent LiO4 tetrahedra, corners with three equivalent FeO4 tetrahedra, edges with two equivalent FeO6 octahedra, and edges with four equivalent TiO6 octahedra. There are a spread of Li–O bond distances ranging from 2.08–2.13 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent LiO6 octahedra, corners with three equivalent FeO6 octahedra, and corners with six equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 54–62°. There are a spread of Li–O bond distances ranging from 1.98–2.00 Å. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with three equivalent LiO4 tetrahedra, corners with three equivalent FeO4 tetrahedra, edges with two equivalent LiO6 octahedra, edges with two equivalent TiO6 octahedra, and edges with two equivalent FeO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.85–2.11 Å. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with three equivalent LiO4 tetrahedra, corners with three equivalent FeO4 tetrahedra, edges with two equivalent LiO6 octahedra, and edges with four equivalent TiO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.01–2.10 Å. In the second Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with three equivalent LiO6 octahedra, corners with three equivalent FeO6 octahedra, and corners with six equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 56–60°. There are a spread of Fe–O bond distances ranging from 1.91–2.00 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ti4+ and two Fe3+ atoms to form a mixture of distorted edge and corner-sharing OTi2Fe2 trigonal pyramids. In the second O2- site, O2- is bonded to one Li1+, two equivalent Ti4+, and one Fe3+ atom to form a mixture of distorted edge and corner-sharing OLiTi2Fe trigonal pyramids. In the third O2- site, O2- is bonded to one Li1+, one Ti4+, and two Fe3+ atoms to form a mixture of distorted edge and corner-sharing OLiTiFe2 trigonal pyramids. In the fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two equivalent Ti4+, and one Fe3+ atom. In the fifth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Li1+ and two equivalent Ti4+ atoms. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Ti4+, and one Fe3+ atom.