Materials Data on Li11TiSb5 by Materials Project

Abstract

Li11TiSb5 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are eleven inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four Sb3- atoms to form LiSb4 tetrahedra that share corners with four equivalent LiSb5 square pyramids, corners with two equivalent TiSb4 tetrahedra, corners with fourteen LiSb4 tetrahedra, edges with six LiSb4 tetrahedra, and a faceface with one LiSb5 square pyramid. There are a spread of Li–Sb bond distances ranging from 2.79–2.86 Å. In the second Li1+ site, Li1+ is bonded to four Sb3- atoms to form LiSb4 tetrahedra that share corners with two equivalent LiSb5 square pyramids, corners with three equivalent TiSb4 tetrahedra, corners with thirteen LiSb4 tetrahedra, and edges with six LiSb4 tetrahedra. There are a spread of Li–Sb bond distances ranging from 2.84–3.03 Å. In the third Li1+ site, Li1+ is bonded in a distorted rectangular see-saw-like geometry to four Sb3- atoms. There are two shorter (3.04 Å) and two longer (3.27 Å) Li–Sb bond lengths. In the fourth Li1+ site, Li1+ is bonded to four Sb3- atoms to form LiSb4 tetrahedra that share corners with four equivalent LiSb5 square pyramids, corners with sixteen LiSb4 tetrahedra, an edgeedge with one LiSb5 square pyramid, an edgeedge with one TiSb4 tetrahedra, and edges with five LiSb4 tetrahedra. There are a spread of Li–Sb bond distances ranging from 2.78–2.88 Å. In the fifth Li1+ site, Li1+ is bonded to four Sb3- atoms to form LiSb4 tetrahedra that share corners with three equivalent TiSb4 tetrahedra, corners with thirteen LiSb4 tetrahedra, edges with two equivalent LiSb5 square pyramids, and edges with six LiSb4 tetrahedra. There are a spread of Li–Sb bond distances ranging from 2.80–2.94 Å. In the sixth Li1+ site, Li1+ is bonded to four Sb3- atoms to form LiSb4 tetrahedra that share corners with three equivalent LiSb5 square pyramids, corners with two equivalent TiSb4 tetrahedra, corners with fourteen LiSb4 tetrahedra, an edgeedge with one TiSb4 tetrahedra, and edges with five LiSb4 tetrahedra. There are a spread of Li–Sb bond distances ranging from 2.79–2.87 Å. In the seventh Li1+ site, Li1+ is bonded to five Sb3- atoms to form LiSb5 square pyramids that share corners with two equivalent TiSb4 tetrahedra, corners with eighteen LiSb4 tetrahedra, edges with two equivalent LiSb5 square pyramids, edges with four LiSb4 tetrahedra, and faces with four LiSb4 tetrahedra. There are a spread of Li–Sb bond distances ranging from 3.16–3.29 Å. In the eighth Li1+ site, Li1+ is bonded to four Sb3- atoms to form LiSb4 tetrahedra that share corners with two equivalent LiSb5 square pyramids, corners with two equivalent TiSb4 tetrahedra, corners with fourteen LiSb4 tetrahedra, edges with six LiSb4 tetrahedra, and a faceface with one LiSb5 square pyramid. There are a spread of Li–Sb bond distances ranging from 2.85–2.92 Å. In the ninth Li1+ site, Li1+ is bonded to four Sb3- atoms to form LiSb4 tetrahedra that share corners with two equivalent LiSb5 square pyramids, a cornercorner with one TiSb4 tetrahedra, corners with fifteen LiSb4 tetrahedra, an edgeedge with one LiSb5 square pyramid, edges with two equivalent TiSb4 tetrahedra, and edges with four LiSb4 tetrahedra. There are one shorter (2.76 Å) and three longer (2.83 Å) Li–Sb bond lengths. In the tenth Li1+ site, Li1+ is bonded to four Sb3- atoms to form LiSb4 tetrahedra that share a cornercorner with one TiSb4 tetrahedra, corners with fifteen LiSb4 tetrahedra, edges with six LiSb4 tetrahedra, and faces with two equivalent LiSb5 square pyramids. There are a spread of Li–Sb bond distances ranging from 2.75–3.09 Å. In the eleventh Li1+ site, Li1+ is bonded to four Sb3- atoms to form LiSb4 tetrahedra that share a cornercorner with one LiSb5 square pyramid, corners with sixteen LiSb4 tetrahedra, edges with two equivalent TiSb4 tetrahedra, and edges with four LiSb4 tetrahedra. There are a spread of Li–Sb bond distances ranging from 2.83–2.88 Å. Ti4+ is bonded to four Sb3- atoms to form TiSb4 tetrahedra that share corners with two equivalent LiSb5 square pyramids, corners with two equivalent TiSb4 tetrahedra, corners with fourteen LiSb4 tetrahedra, and edges with six LiSb4 tetrahedra. There are a spread of Ti–Sb bond distances ranging from 2.64–2.77 Å. There are five inequivalent Sb3- sites. In the first Sb3- site, Sb3- is bonded in a 12-coordinate geometry to twelve Li1+ atoms. In the second Sb3- site, Sb3- is bonded in a body-centered cubic geometry to six Li1+ and two equivalent Ti4+ atoms. In the third Sb3- site, Sb3- is bonded in a 8-coordinate geometry to nine Li1+ and one Ti4+ atom. In the fourth Sb3- site, Sb3- is bonded in a body-centered cubic geometry to seven Li1+ and one Ti4+ atom. In the fifth Sb3- site, Sb3- is bonded in a 8-coordinate geometry to eleven Li1+ atoms.