DOI: 10.17188/1298998
title: Materials Data on Li2TiFeO4 by Materials Project

description: Li2FeTiO4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one FeO6 octahedra, corners with five LiO6 octahedra, edges with four TiO6 octahedra, edges with four equivalent FeO6 octahedra, and edges with four LiO5 square pyramids. The corner-sharing octahedra tilt angles range from 1–4°. There are a spread of Li–O bond distances ranging from 2.03–2.16 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one FeO6 octahedra, corners with five LiO6 octahedra, corners with four LiO5 square pyramids, edges with four TiO6 octahedra, and edges with four equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 4–22°. There are a spread of Li–O bond distances ranging from 2.04–2.27 Å. In the third Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 square pyramids that share corners with two equivalent LiO6 octahedra, corners with two equivalent FeO6 octahedra, corners with five LiO5 square pyramids, edges with two equivalent LiO6 octahedra, edges with two equivalent FeO6 octahedra, and edges with four equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 82–84°. There are a spread of Li–O bond distances ranging from 1.93–2.16 Å. In the fourth Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 square pyramids that share corners with two equivalent LiO6 octahedra, corners with two equivalent FeO6 octahedra, corners with five LiO5 square pyramids, edges with two equivalent LiO6 octahedra, edges with two equivalent FeO6 octahedra, and edges with four equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 82–85°. There are a spread of Li–O bond distances ranging from 1.93–2.15 Å. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with five TiO6 octahedra, edges with four LiO6 octahedra, edges with four FeO6 octahedra, and edges with four equivalent LiO5 square pyramids. The corner-sharing octahedra tilt angles range from 4–9°. There are a spread of Ti–O bond distances ranging from 1.84–2.29 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with five TiO6 octahedra, edges with four LiO6 octahedra, edges with four FeO6 octahedra, and edges with four equivalent LiO5 square pyramids. The corner-sharing octahedra tilt angles range from 1–10°. There are a spread of Ti–O bond distances ranging from 1.85–2.36 Å. There are two inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to six O2- atoms to form FeO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with five FeO6 octahedra, edges with four equivalent LiO6 octahedra, edges with four TiO6 octahedra, and edges with four LiO5 square pyramids. The corner-sharing octahedra tilt angles range from 0–5°. There are a spread of Fe–O bond distances ranging from 2.04–2.21 Å. In the second Fe2+ site, Fe2+ is bonded to six O2- atoms to form FeO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with five FeO6 octahedra, corners with four LiO5 square pyramids, edges with four equivalent LiO6 octahedra, and edges with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–20°. There are a spread of Fe–O bond distances ranging from 2.07–2.25 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Li1+, two Ti4+, and two equivalent Fe2+ atoms to form OLi2Ti2Fe2 octahedra that share corners with four equivalent OLi2Ti2Fe2 octahedra, a cornercorner with one OLi2TiFe2 trigonal bipyramid, and edges with twelve OLi4Ti2 octahedra. The corner-sharing octahedral tilt angles are 2°. In the second O2- site, O2- is bonded to two equivalent Li1+, one Ti4+, and two equivalent Fe2+ atoms to form distorted OLi2TiFe2 trigonal bipyramids that share corners with five OLi2Ti2Fe2 octahedra, corners with four equivalent OLi2TiFe2 trigonal bipyramids, and edges with four OLi4Ti2 octahedra. The corner-sharing octahedra tilt angles range from 11–82°. In the third O2- site, O2- is bonded to four Li1+ and two equivalent Ti4+ atoms to form OLi4Ti2 octahedra that share corners with six OLi4Ti2 octahedra, edges with eight OLi2Ti2Fe2 octahedra, and edges with two equivalent OLi2TiFe2 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 2–13°. In the fourth O2- site, O2- is bonded to two equivalent Li1+, two equivalent Ti4+, and two Fe2+ atoms to form OLi2Ti2Fe2 octahedra that share corners with six OLi2Ti2Fe2 octahedra, edges with eight OLi2Ti2Fe2 octahedra, and edges with two equivalent OLi2TiFe2 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 0–16°. In the fifth O2- site, O2- is bonded to four Li1+ and two equivalent Fe2+ atoms to form OLi4Fe2 octahedra that share corners with four equivalent OLi4Fe2 octahedra and edges with twelve OLi2Ti2Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Li1+, one Ti4+, and two equivalent Fe2+ atoms. In the seventh O2- site, O2- is bonded to three Li1+, two equivalent Ti4+, and one Fe2+ atom to form distorted OLi3Ti2Fe octahedra that share corners with six OLi4Ti2 octahedra, corners with two equivalent OLi2TiFe2 trigonal bipyramids, and edges with eight OLi2Ti2Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–17°. In the eighth O2- site, O2- is bonded to three Li1+, two equivalent Ti4+, and one Fe2+ atom to form OLi3Ti2Fe octahedra that share corners with six OLi4Ti2 octahedra, corners with two equivalent OLi2TiFe2 trigonal bipyramids, and edges with eight OLi2Ti2Fe2 octahedra. The corner-sharing octahedra tilt angles range from 1–12°.