Materials Data on Li2TiMn2O5 by Materials Project

Abstract

Li2TiMn2O5 is Caswellsilverite-derived structured and crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are four 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 LiO6 octahedra, corners with four MnO6 octahedra, edges with four LiO6 octahedra, edges with four TiO6 octahedra, and edges with four MnO6 octahedra. The corner-sharing octahedra tilt angles range from 2–17°. There are a spread of Li–O bond distances ranging from 2.12–2.26 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four LiO6 octahedra, edges with two equivalent LiO6 octahedra, edges with three TiO6 octahedra, and edges with seven MnO6 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. There are a spread of Li–O bond distances ranging from 2.09–2.55 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four LiO6 octahedra, edges with two equivalent LiO6 octahedra, edges with three TiO6 octahedra, and edges with seven MnO6 octahedra. The corner-sharing octahedra tilt angles range from 6–17°. There are a spread of Li–O bond distances ranging from 2.12–2.30 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with two equivalent TiO6 octahedra, corners with two equivalent MnO6 octahedra, edges with three TiO6 octahedra, edges with four LiO6 octahedra, and edges with five MnO6 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. There are a spread of Li–O bond distances ranging from 2.09–2.58 Å. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with two equivalent TiO6 octahedra, corners with two equivalent MnO6 octahedra, edges with five MnO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–2°. There are a spread of Ti–O bond distances ranging from 1.96–2.08 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with two equivalent TiO6 octahedra, corners with two equivalent MnO6 octahedra, edges with six LiO6 octahedra, and edges with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Ti–O bond distances ranging from 1.98–2.11 Å. There are four inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with four MnO6 octahedra, edges with three TiO6 octahedra, edges with four MnO6 octahedra, and edges with five LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–15°. There are a spread of Mn–O bond distances ranging from 2.13–2.28 Å. In the second Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with two equivalent TiO6 octahedra, corners with two equivalent MnO6 octahedra, edges with two equivalent TiO6 octahedra, edges with four MnO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–17°. There are a spread of Mn–O bond distances ranging from 2.13–2.27 Å. In the third Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with four MnO6 octahedra, an edgeedge with one MnO6 octahedra, edges with four TiO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–17°. There are a spread of Mn–O bond distances ranging from 2.11–2.27 Å. In the fourth Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with two equivalent TiO6 octahedra, corners with two equivalent MnO6 octahedra, edges with two equivalent TiO6 octahedra, edges with five LiO6 octahedra, and edges with five MnO6 octahedra. The corner-sharing octahedra tilt angles range from 2–15°. There are a spread of Mn–O bond distances ranging from 2.18–2.26 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+, two Ti4+, and one Mn2+ atom to form OLi3Ti2Mn octahedra that share corners with six OLi2TiMn3 octahedra and edges with twelve OLi3Ti2Mn octahedra. The corner-sharing octahedra tilt angles range from 1–3°. In the second O2- site, O2- is bonded to two Li1+, one Ti4+, and three Mn2+ atoms to form a mixture of edge and corner-sharing OLi2TiMn3 octahedra. The corner-sharing octahedra tilt angles range from 1–11°. In the third O2- site, O2- is bonded to three Li1+, one Ti4+, and two Mn2+ atoms to form distorted OLi3TiMn2 octahedra that share corners with six OLi2TiMn3 octahedra and edges with twelve OLi3Ti2Mn octahedra. The corner-sharing octahedra tilt angles range from 1–16°. In the fourth O2- site, O2- is bonded to two Li1+, one Ti4+, and three Mn2+ atoms to form OLi2TiMn3 octahedra that share corners with six OLi2TiMn3 octahedra and edges with twelve OLi3Ti2Mn octahedra. The corner-sharing octahedra tilt angles range from 1–10°. In the fifth O2- site, O2- is bonded to two Li1+, one Ti4+, and three Mn2+ atoms to form distorted OLi2TiMn3 octahedra that share corners with six OLi2TiMn3 octahedra and edges with twelve OLi3Ti2Mn octahedra. The corner-sharing octahedra tilt angles range from 0–16°.