Materials Data on Li4TiFe3O8 by Materials Project

Abstract

Li4TiFe3O8 is Stannite-like 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 four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent TiO4 tetrahedra, corners with four LiO4 tetrahedra, and corners with six FeO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.94–2.06 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent TiO4 tetrahedra, corners with four LiO4 tetrahedra, and corners with six FeO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.97–2.10 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent TiO4 tetrahedra, corners with four LiO4 tetrahedra, and corners with six FeO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.93–2.05 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent TiO4 tetrahedra, corners with four LiO4 tetrahedra, and corners with six FeO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.97–2.10 Å. Ti4+ is bonded to four O2- atoms to form TiO4 tetrahedra that share corners with four FeO4 tetrahedra and corners with eight LiO4 tetrahedra. There are a spread of Ti–O bond distances ranging from 1.81–1.88 Å. There are three inequivalent Fe+2.67+ sites. In the first Fe+2.67+ site, Fe+2.67+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with two equivalent TiO4 tetrahedra, corners with two equivalent FeO4 tetrahedra, and corners with eight LiO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.98–2.10 Å. In the second Fe+2.67+ site, Fe+2.67+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with two equivalent TiO4 tetrahedra, corners with two equivalent FeO4 tetrahedra, and corners with eight LiO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.89–1.94 Å. In the third Fe+2.67+ site, Fe+2.67+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with four FeO4 tetrahedra and corners with eight LiO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.87–1.95 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to two Li1+, one Ti4+, and one Fe+2.67+ atom to form corner-sharing OLi2TiFe tetrahedra. In the second O2- site, O2- is bonded to two Li1+, one Ti4+, and one Fe+2.67+ atom to form corner-sharing OLi2TiFe tetrahedra. In the third O2- site, O2- is bonded to two Li1+ and two Fe+2.67+ atoms to form corner-sharing OLi2Fe2 tetrahedra. In the fourth O2- site, O2- is bonded to two Li1+ and two Fe+2.67+ atoms to form corner-sharing OLi2Fe2 tetrahedra. In the fifth O2- site, O2- is bonded to two Li1+ and two Fe+2.67+ atoms to form corner-sharing OLi2Fe2 tetrahedra. In the sixth O2- site, O2- is bonded to two Li1+, one Ti4+, and one Fe+2.67+ atom to form corner-sharing OLi2TiFe tetrahedra. In the seventh O2- site, O2- is bonded to two Li1+ and two Fe+2.67+ atoms to form corner-sharing OLi2Fe2 tetrahedra. In the eighth O2- site, O2- is bonded to two Li1+, one Ti4+, and one Fe+2.67+ atom to form corner-sharing OLi2TiFe tetrahedra.