DOI: 10.17188/1298997
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 corners with six LiO6 octahedra, edges with four LiO6 octahedra, edges with four TiO6 octahedra, and edges with four equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 4–18°. There are a spread of Li–O bond distances ranging from 2.06–2.25 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, edges with four LiO6 octahedra, edges with four TiO6 octahedra, and edges with four equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 4–18°. There are a spread of Li–O bond distances ranging from 2.05–2.24 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four equivalent LiO6 octahedra, edges with four LiO6 octahedra, edges with four equivalent TiO6 octahedra, and edges with four FeO6 octahedra. The corner-sharing octahedra tilt angles range from 7–11°. There are a spread of Li–O bond distances ranging from 2.05–2.73 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four equivalent LiO6 octahedra, edges with four LiO6 octahedra, edges with four equivalent TiO6 octahedra, and edges with four FeO6 octahedra. The corner-sharing octahedra tilt angles range from 7–11°. There are a spread of Li–O bond distances ranging from 2.05–2.73 Å. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with four equivalent TiO6 octahedra, edges with four FeO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–10°. There are a spread of Ti–O bond distances ranging from 1.82–2.33 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with four equivalent TiO6 octahedra, edges with four FeO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–10°. There are a spread of Ti–O bond distances ranging from 1.83–2.33 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 corners with six FeO6 octahedra, edges with four TiO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–20°. There are a spread of Fe–O bond distances ranging from 2.09–2.27 Å. In the second Fe2+ site, Fe2+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six FeO6 octahedra, edges with four TiO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–20°. There are a spread of Fe–O bond distances ranging from 2.09–2.26 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to four Li1+ and two equivalent Ti4+ atoms to form OLi4Ti2 octahedra that share corners with six OLi4Ti2 octahedra and edges with eight OLi3TiFe2 octahedra. The corner-sharing octahedra tilt angles range from 1–11°. In the second O2- site, O2- is bonded to four Li1+ and two equivalent Ti4+ atoms to form OLi4Ti2 octahedra that share corners with six OLi4Ti2 octahedra and edges with eight OLi3TiFe2 octahedra. The corner-sharing octahedra tilt angles range from 2–11°. In the third O2- site, O2- is bonded in a 6-coordinate geometry to three Li1+, one Ti4+, and two equivalent Fe2+ atoms. In the fourth O2- site, O2- is bonded to three Li1+, one Ti4+, and two equivalent Fe2+ atoms to form distorted OLi3TiFe2 octahedra that share corners with four equivalent OLi3TiFe2 octahedra and edges with eight OLi4Ti2 octahedra. The corner-sharing octahedra tilt angles range from 14–16°. In the fifth O2- site, O2- is bonded to three Li1+, one Ti4+, and two equivalent Fe2+ atoms to form distorted OLi3TiFe2 octahedra that share corners with four equivalent OLi3TiFe2 octahedra and edges with eight OLi4Ti2 octahedra. The corner-sharing octahedra tilt angles range from 14–16°. In the sixth O2- site, O2- is bonded in a 6-coordinate geometry to three Li1+, one Ti4+, and two equivalent Fe2+ atoms. In the seventh 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 and edges with eight OLi4Ti2 octahedra. The corner-sharing octahedra tilt angles range from 0–10°. In the eighth 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 and edges with eight OLi4Ti2 octahedra. The corner-sharing octahedra tilt angles range from 0–10°.