DOI: 10.17188/1298993
title: Materials Data on Li2TiFe2O5 by Materials Project

description: Li2TiFe2O5 is Caswellsilverite-derived structured and 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 two equivalent FeO6 octahedra, corners with four LiO6 octahedra, edges with four LiO6 octahedra, edges with four TiO6 octahedra, and edges with four FeO6 octahedra. The corner-sharing octahedra tilt angles range from 2–12°. There are a spread of Li–O bond distances ranging from 2.09–2.14 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with two equivalent TiO6 octahedra, corners with two equivalent FeO6 octahedra, edges with three TiO6 octahedra, edges with four LiO6 octahedra, and edges with five FeO6 octahedra. The corner-sharing octahedra tilt angles range from 1–10°. There are a spread of Li–O bond distances ranging from 2.06–2.34 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with four FeO6 octahedra, edges with three FeO6 octahedra, edges with four TiO6 octahedra, and edges with five LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–11°. There are a spread of Li–O bond distances ranging from 2.10–2.18 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four LiO6 octahedra, an edgeedge with one LiO6 octahedra, edges with three TiO6 octahedra, and edges with eight FeO6 octahedra. The corner-sharing octahedra tilt angles range from 6–10°. There are a spread of Li–O bond distances ranging from 2.08–2.22 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 two equivalent TiO6 octahedra, corners with four FeO6 octahedra, edges with five FeO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–6°. There are a spread of Ti–O bond distances ranging from 1.94–2.07 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with two equivalent TiO6 octahedra, corners with two equivalent FeO6 octahedra, edges with five FeO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–3°. There are a spread of Ti–O bond distances ranging from 1.90–2.14 Å. There are four inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four LiO6 octahedra, edges with two equivalent TiO6 octahedra, edges with four LiO6 octahedra, and edges with six FeO6 octahedra. The corner-sharing octahedra tilt angles range from 2–8°. There are a spread of Fe–O bond distances ranging from 2.10–2.28 Å. In the second Fe2+ site, Fe2+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with two equivalent TiO6 octahedra, corners with two equivalent FeO6 octahedra, edges with three TiO6 octahedra, edges with three FeO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–8°. There are a spread of Fe–O bond distances ranging from 2.11–2.26 Å. In the third Fe2+ site, Fe2+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with two equivalent TiO6 octahedra, corners with two equivalent FeO6 octahedra, edges with two equivalent TiO6 octahedra, edges with five LiO6 octahedra, and edges with five FeO6 octahedra. The corner-sharing octahedra tilt angles range from 2–12°. There are a spread of Fe–O bond distances ranging from 2.07–2.27 Å. In the fourth Fe2+ site, Fe2+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with four FeO6 octahedra, edges with three TiO6 octahedra, edges with four FeO6 octahedra, and edges with five LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–11°. There are a spread of Fe–O bond distances ranging from 2.11–2.18 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded to two Li1+, one Ti4+, and three Fe2+ atoms to form OLi2TiFe3 octahedra that share corners with six OLi3TiFe2 octahedra and edges with twelve OLiTiFe4 octahedra. The corner-sharing octahedra tilt angles range from 2–8°. In the second O2- site, O2- is bonded to one Li1+, one Ti4+, and four Fe2+ atoms to form OLiTiFe4 octahedra that share corners with six OLi3TiFe2 octahedra and edges with twelve OLi2TiFe3 octahedra. The corner-sharing octahedra tilt angles range from 1–7°. In the third O2- site, O2- is bonded to three Li1+, two Ti4+, and one Fe2+ atom to form OLi3Ti2Fe octahedra that share corners with six OLi3Ti2Fe octahedra and edges with twelve OLi2TiFe3 octahedra. The corner-sharing octahedra tilt angles range from 1–4°. In the fourth O2- site, O2- is bonded to one Li1+, one Ti4+, and four Fe2+ atoms to form OLiTiFe4 octahedra that share corners with six OLiTiFe4 octahedra and edges with twelve OLi2TiFe3 octahedra. The corner-sharing octahedra tilt angles range from 2–7°. In the fifth O2- site, O2- is bonded to two Li1+, one Ti4+, and three Fe2+ atoms to form a mixture of edge and corner-sharing OLi2TiFe3 octahedra. The corner-sharing octahedra tilt angles range from 2–7°. In the sixth O2- site, O2- is bonded to three Li1+, one Ti4+, and two Fe2+ atoms to form OLi3TiFe2 octahedra that share corners with six OLi3TiFe2 octahedra and edges with twelve OLi2TiFe3 octahedra. The corner-sharing octahedra tilt angles range from 0–9°. In the seventh O2- site, O2- is bonded to three Li1+, one Ti4+, and two Fe2+ atoms to form OLi3TiFe2 octahedra that share corners with six OLi3TiFe2 octahedra and edges with twelve OLiTiFe4 octahedra. The corner-sharing octahedra tilt angles range from 3–10°. In the eighth O2- site, O2- is bonded to three Li1+, one Ti4+, and two Fe2+ atoms to form OLi3TiFe2 octahedra that share corners with six OLi3TiFe2 octahedra and edges with twelve OLi2TiFe3 octahedra. The corner-sharing octahedra tilt angles range from 0–10°. In the ninth O2- site, O2- is bonded to three Li1+, one Ti4+, and two Fe2+ atoms to form OLi3TiFe2 octahedra that share corners with six OLi3TiFe2 octahedra and edges with twelve OLi2TiFe3 octahedra. The corner-sharing octahedra tilt angles range from 3–9°. In the tenth O2- site, O2- is bonded to three Li1+, two Ti4+, and one Fe2+ atom to form OLi3Ti2Fe octahedra that share corners with six OLi2TiFe3 octahedra and edges with twelve OLiTiFe4 octahedra. The corner-sharing octahedra tilt angles range from 1–5°.