Materials Data on Li2TiFeO4 by Materials Project

Abstract

Li2FeTiO4 is Caswellsilverite-derived structured and crystallizes in the orthorhombic F222 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 two equivalent FeO6 octahedra, corners with four equivalent LiO6 octahedra, edges with four equivalent LiO6 octahedra, edges with four equivalent TiO6 octahedra, and edges with four equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 0–16°. There are four shorter (2.08 Å) and two longer (2.22 Å) Li–O bond lengths. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four equivalent LiO6 octahedra, edges with four equivalent LiO6 octahedra, edges with four equivalent TiO6 octahedra, and edges with four equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are four shorter (2.06 Å) and two longer (2.51 Å) Li–O bond lengths. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with four equivalent TiO6 octahedra, edges with four equivalent FeO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are two shorter (1.94 Å) and four longer (2.06 Å) Ti–O bond lengths. Fe2+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with four equivalent FeO6 octahedra, edges with four equivalent TiO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–16°. There are four shorter (2.08 Å) and two longer (2.23 Å) Fe–O bond lengths. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+, one Ti4+, and two equivalent Fe2+ atoms to form a mixture of distorted edge and corner-sharing OLi3TiFe2 octahedra. The corner-sharing octahedra tilt angles range from 0–16°. In the second O2- site, O2- is bonded to three Li1+, two equivalent Ti4+, and one Fe2+ atom to form OLi3Ti2Fe octahedra that share corners with six OLi3Ti2Fe octahedra and edges with twelve OLi3TiFe2 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. Both O–Li bond lengths are 2.06 Å. Both O–Ti bond lengths are 2.06 Å. In the third O2- site, O2- is bonded to three Li1+, one Ti4+, and two equivalent Fe2+ atoms to form a mixture of distorted edge and corner-sharing OLi3TiFe2 octahedra. The corner-sharing octahedra tilt angles range from 0–16°. In the fourth O2- site, O2- is bonded to three Li1+, two equivalent Ti4+, and one Fe2+ atom to form OLi3Ti2Fe octahedra that share corners with six OLi3Ti2Fe octahedra and edges with twelve OLi3TiFe2 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. The O–Fe bond length is 2.23 Å. In the fifth O2- site, O2- is bonded to three Li1+, two equivalent Ti4+, and one Fe2+ atom to form OLi3Ti2Fe octahedra that share corners with six OLi3Ti2Fe octahedra and edges with twelve OLi3TiFe2 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. The O–Li bond length is 2.22 Å. In the sixth O2- site, O2- is bonded to three Li1+, two equivalent Ti4+, and one Fe2+ atom to form OLi3Ti2Fe octahedra that share corners with six OLi3Ti2Fe octahedra and edges with twelve OLi3TiFe2 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. The O–Li bond length is 2.22 Å. The O–Fe bond length is 2.23 Å.