Materials Data on Li3TiMn2O6 by Materials Project
Li3TiMn2O6 is Caswellsilverite-derived structured and crystallizes in the monoclinic C2/m 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 corners with two equivalent MnO6 octahedra, corners with four equivalent TiO6 octahedra, edges with two equivalent TiO6 octahedra, edges with four equivalent MnO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–7°. There are two shorter (2.21 Å) and four longer (2.22 Å) Li–O bond lengths. 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 five equivalent MnO6 octahedra, edges with two equivalent TiO6 octahedra, edges with four equivalent MnO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–11°. There are a spread of Li–O bond distances ranging from 2.10–2.53 Å. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent TiO6 octahedra, edges with four equivalent MnO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–7°. All Ti–O bond lengths are 2.00 Å. Mn+2.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent TiO6 octahedra, edges with four equivalent MnO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–11°. There are a spread of Mn–O bond distances ranging from 2.04–2.31 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Li1+, one Ti4+, and two equivalent Mn+2.50+ atoms to form a mixture of edge and corner-sharing OLi3TiMn2 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the second O2- site, O2- is bonded to three Li1+ and three equivalent Mn+2.50+ atoms to form a mixture of edge and corner-sharing OLi3Mn3 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the third O2- site, O2- is bonded to three Li1+, two equivalent Ti4+, and one Mn+2.50+ atom to form a mixture of edge and corner-sharing OLi3Ti2Mn octahedra. The corner-sharing octahedra tilt angles range from 0–4°.