DOI: 10.17188/1296210
title: Materials Data on Li2TiFeO4 by Materials Project

description: Li2FeTiO4 is Caswellsilverite-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent FeO6 octahedra, edges with two equivalent FeO6 octahedra, edges with four equivalent TiO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–10°. There are a spread of Li–O bond distances ranging from 2.09–2.18 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent TiO6 octahedra, edges with two equivalent TiO6 octahedra, edges with four FeO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–6°. There are a spread of Li–O bond distances ranging from 2.22–2.36 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent FeO6 octahedra, edges with two equivalent FeO6 octahedra, edges with four equivalent TiO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–9°. There are a spread of Li–O bond distances ranging from 2.10–2.16 Å. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with two equivalent TiO6 octahedra, edges with four FeO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–6°. There is two shorter (1.97 Å) and four longer (2.02 Å) Ti–O bond length. There are two inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with two equivalent FeO6 octahedra, edges with four equivalent TiO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–9°. There are a spread of Fe–O bond distances ranging from 2.11–2.19 Å. In the second Fe2+ site, Fe2+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with two equivalent FeO6 octahedra, edges with four equivalent TiO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–10°. There are a spread of Fe–O bond distances ranging from 2.11–2.19 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+, one Ti4+, and two Fe2+ atoms to form a mixture of corner and edge-sharing OLi3TiFe2 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the second O2- site, O2- is bonded to three Li1+, one Ti4+, and two Fe2+ atoms to form a mixture of corner and edge-sharing OLi3TiFe2 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the third O2- site, O2- is bonded to three Li1+, two equivalent Ti4+, and one Fe2+ atom to form OLi3Ti2Fe octahedra that share corners with six equivalent OLi3Ti2Fe octahedra and edges with twelve OLi3TiFe2 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. 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 equivalent OLi3Ti2Fe octahedra and edges with twelve OLi3TiFe2 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. 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 equivalent OLi3Ti2Fe octahedra and edges with twelve OLi3TiFe2 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. 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 equivalent OLi3Ti2Fe octahedra and edges with twelve OLi3TiFe2 octahedra. The corner-sharing octahedra tilt angles range from 0–3°.