Materials Data on Li6TiFe5O12 by Materials Project
Li6TiFe5O12 is Caswellsilverite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six 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 TiO6 octahedra, corners with eight FeO6 octahedra, an edgeedge with one TiO6 octahedra, edges with two FeO6 octahedra, edges with six LiO6 octahedra, and a faceface with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 5–52°. There are a spread of Li–O bond distances ranging from 2.06–2.39 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one TiO6 octahedra, corners with eight FeO6 octahedra, an edgeedge with one TiO6 octahedra, edges with two FeO6 octahedra, edges with six LiO6 octahedra, and a faceface with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 6–52°. There are a spread of Li–O bond distances ranging from 2.10–2.35 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one TiO6 octahedra, corners with eight FeO6 octahedra, an edgeedge with one TiO6 octahedra, edges with two FeO6 octahedra, edges with six LiO6 octahedra, and a faceface with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 3–52°. There are a spread of Li–O bond distances ranging from 2.05–2.36 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one TiO6 octahedra, corners with eight FeO6 octahedra, an edgeedge with one TiO6 octahedra, edges with two FeO6 octahedra, edges with six LiO6 octahedra, and a faceface with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 3–52°. There are a spread of Li–O bond distances ranging from 2.05–2.33 Å. In the fifth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one TiO6 octahedra, corners with eight FeO6 octahedra, an edgeedge with one TiO6 octahedra, edges with two FeO6 octahedra, edges with six LiO6 octahedra, and a faceface with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 5–52°. There are a spread of Li–O bond distances ranging from 2.06–2.33 Å. In the sixth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one TiO6 octahedra, corners with eight FeO6 octahedra, an edgeedge with one TiO6 octahedra, edges with two FeO6 octahedra, edges with six LiO6 octahedra, and a faceface with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 6–52°. There are a spread of Li–O bond distances ranging from 2.11–2.40 Å. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six FeO6 octahedra. The corner-sharing octahedra tilt angles range from 3–7°. There are four shorter (1.98 Å) and two longer (2.03 Å) Ti–O bond lengths. There are five inequivalent Fe+2.80+ sites. In the first Fe+2.80+ site, Fe+2.80+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with twelve LiO6 octahedra, edges with six FeO6 octahedra, and faces with two LiO6 octahedra. The corner-sharing octahedra tilt angles range from 43–52°. There are two shorter (2.06 Å) and four longer (2.07 Å) Fe–O bond lengths. In the second Fe+2.80+ site, Fe+2.80+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six LiO6 octahedra, edges with three equivalent TiO6 octahedra, edges with three equivalent FeO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–10°. There are two shorter (2.10 Å) and four longer (2.17 Å) Fe–O bond lengths. In the third Fe+2.80+ site, Fe+2.80+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six LiO6 octahedra, edges with three equivalent TiO6 octahedra, edges with three equivalent FeO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–10°. There are a spread of Fe–O bond distances ranging from 2.04–2.06 Å. In the fourth Fe+2.80+ site, Fe+2.80+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with twelve LiO6 octahedra, edges with six FeO6 octahedra, and faces with two LiO6 octahedra. The corner-sharing octahedra tilt angles range from 43–52°. There are a spread of Fe–O bond distances ranging from 2.05–2.09 Å. In the fifth Fe+2.80+ site, Fe+2.80+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with twelve LiO6 octahedra, edges with six FeO6 octahedra, and faces with two LiO6 octahedra. The corner-sharing octahedra tilt angles range from 42–52°. There are a spread of Fe–O bond distances ranging from 2.05–2.08 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to three Li1+ and three Fe+2.80+ atoms. In the second O2- site, O2- is bonded to three Li1+, one Ti4+, and two Fe+2.80+ atoms to form a mixture of edge and corner-sharing OLi3TiFe2 octahedra. The corner-sharing octahedra tilt angles range from 2–6°. In the third O2- site, O2- is bonded in a 6-coordinate geometry to three Li1+ and three Fe+2.80+ atoms. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to three Li1+ and three Fe+2.80+ atoms. In the fifth O2- site, O2- is bonded to three Li1+, one Ti4+, and two Fe+2.80+ atoms to form a mixture of edge and corner-sharing OLi3TiFe2 octahedra. The corner-sharing octahedra tilt angles range from 2–6°. In the sixth O2- site, O2- is bonded to three Li1+, one Ti4+, and two Fe+2.80+ atoms to form a mixture of edge and corner-sharing OLi3TiFe2 octahedra. The corner-sharing octahedra tilt angles range from 2–6°. In the seventh O2- site, O2- is bonded to three Li1+, one Ti4+, and two Fe+2.80+ atoms to form a mixture of edge and corner-sharing OLi3TiFe2 octahedra. The corner-sharing octahedra tilt angles range from 2–6°. In the eighth O2- site, O2- is bonded to three Li1+, one Ti4+, and two Fe+2.80+ atoms to form a mixture of edge and corner-sharing OLi3TiFe2 octahedra. The corner-sharing octahedra tilt angles range from 2–6°. In the ninth O2- site, O2- is bonded in a 6-coordinate geometry to three Li1+ and three Fe+2.80+ atoms. In the tenth O2- site, O2- is bonded in a 6-coordinate geometry to three Li1+ and three Fe+2.80+ atoms. In the eleventh O2- site, O2- is bonded to three Li1+, one Ti4+, and two Fe+2.80+ atoms to form a mixture of edge and corner-sharing OLi3TiFe2 octahedra. The corner-sharing octahedra tilt angles range from 2–6°. In the twelfth O2- site, O2- is bonded in a 6-coordinate geometry to three Li1+ and three Fe+2.80+ atoms.