Materials Data on Li2TiFe2O5 by Materials Project

Abstract

Li2TiFe2O5 is Caswellsilverite-derived structured and crystallizes in the triclinic P-1 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 a cornercorner with one FeO6 octahedra, corners with five 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 0–7°. There are a spread of Li–O bond distances ranging from 2.01–2.21 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, edges with two equivalent LiO6 octahedra, edges with three equivalent TiO6 octahedra, and edges with seven FeO6 octahedra. The corner-sharing octahedra tilt angles range from 0–11°. There are a spread of Li–O bond distances ranging from 2.00–2.21 Å. Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with three equivalent TiO6 octahedra, corners with three FeO6 octahedra, edges with five FeO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. There are a spread of Ti–O bond distances ranging from 1.86–2.43 Å. There are three 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 FeO6 octahedra, edges with four equivalent TiO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. There are a spread of Fe–O bond distances ranging from 2.13–2.17 Å. In the second Fe2+ site, Fe2+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four LiO6 octahedra, edges with two equivalent TiO6 octahedra, edges with four equivalent LiO6 octahedra, and edges with six equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 0–11°. There are a spread of Fe–O bond distances ranging from 2.11–2.20 Å. In the third Fe2+ site, Fe2+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four 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 0–10°. There are a spread of Fe–O bond distances ranging from 2.08–2.38 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Li1+, two equivalent Ti4+, and two equivalent Fe2+ atoms to form OLi2Ti2Fe2 octahedra that share corners with six OLi2Ti2Fe2 octahedra and edges with twelve OLi4TiFe octahedra. The corner-sharing octahedra tilt angles range from 0–10°. In the second O2- site, O2- is bonded to four Li1+, one Ti4+, and one Fe2+ atom to form OLi4TiFe octahedra that share corners with six OLi2Fe4 octahedra and edges with twelve OLi2Ti2Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–11°. In the third O2- site, O2- is bonded to three Li1+, one Ti4+, and two Fe2+ atoms to form OLi3TiFe2 octahedra that share corners with six OLi2Fe4 octahedra and edges with twelve OLi2Ti2Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–11°. In the fourth O2- site, O2- is bonded to two Li1+, two equivalent Ti4+, and two Fe2+ atoms to form a mixture of distorted corner and edge-sharing OLi2Ti2Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. In the fifth O2- site, O2- is bonded to one Li1+, one Ti4+, and four Fe2+ atoms to form distorted OLiTiFe4 octahedra that share corners with six OLi2Ti2Fe2 octahedra and edges with twelve OLi4TiFe octahedra. The corner-sharing octahedra tilt angles range from 0–10°. In the sixth O2- site, O2- is bonded to two equivalent Li1+ and four Fe2+ atoms to form OLi2Fe4 octahedra that share corners with six OLi2Fe4 octahedra and edges with twelve OLi3TiFe2 octahedra. The corner-sharing octahedra tilt angles range from 0–4°.