Materials Data on Li2TiFeO4 by Materials Project

Abstract

Li2FeTiO4 is Caswellsilverite-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with four equivalent LiO6 octahedra, edges with four equivalent TiO6 octahedra, and edges with four equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. There are two shorter (2.01 Å) and four longer (2.13 Å) Li–O bond lengths. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four equivalent TiO6 octahedra, edges with four equivalent FeO6 octahedra, and edges with eight equivalent LiO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (1.89 Å) and four longer (2.12 Å) Ti–O bond lengths. Fe2+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four equivalent FeO6 octahedra, edges with four equivalent TiO6 octahedra, and edges with eight equivalent LiO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.12 Å) and two longer (2.13 Å) Fe–O bond lengths. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Li1+, one Ti4+, and one Fe2+ atom to form a mixture of edge and corner-sharing OLi4TiFe octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the second 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 octahedral tilt angles are 0°. Both O–Li bond lengths are 2.01 Å. In the third 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 octahedral tilt angles are 0°. In the fourth 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 octahedral tilt angles are 0°. Both O–Ti bond lengths are 2.12 Å. Both O–Fe bond lengths are 2.12 Å. In the fifth 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 octahedral tilt angles are 0°. Both O–Li bond lengths are 2.01 Å. Both O–Ti bond lengths are 2.12 Å. Both O–Fe bond lengths are 2.12 Å.