DOI: 10.17188/1282856
title: Materials Data on Li11TiAs5 by Materials Project

description: Li11TiAs5 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 As3- atoms to form LiAs4 tetrahedra that share corners with four equivalent LiAs5 square pyramids, corners with two equivalent TiAs4 tetrahedra, corners with thirteen LiAs4 tetrahedra, edges with four LiAs4 tetrahedra, and a faceface with one LiAs5 square pyramid. There are a spread of Li–As bond distances ranging from 2.61–2.71 Å. In the second Li1+ site, Li1+ is bonded to four As3- atoms to form LiAs4 tetrahedra that share corners with four equivalent LiAs5 square pyramids, corners with thirteen LiAs4 tetrahedra, an edgeedge with one LiAs5 square pyramid, an edgeedge with one TiAs4 tetrahedra, and edges with five LiAs4 tetrahedra. There are a spread of Li–As bond distances ranging from 2.58–2.70 Å. In the third Li1+ site, Li1+ is bonded to four As3- atoms to form LiAs4 tetrahedra that share corners with two equivalent LiAs5 square pyramids, corners with three equivalent TiAs4 tetrahedra, corners with eleven LiAs4 tetrahedra, and edges with five LiAs4 tetrahedra. There are a spread of Li–As bond distances ranging from 2.65–2.85 Å. In the fourth Li1+ site, Li1+ is bonded in a distorted square co-planar geometry to four As3- atoms. There are two shorter (2.82 Å) and two longer (3.06 Å) Li–As bond lengths. In the fifth Li1+ site, Li1+ is bonded to four As3- atoms to form LiAs4 tetrahedra that share corners with three equivalent LiAs5 square pyramids, corners with two equivalent TiAs4 tetrahedra, corners with eleven LiAs4 tetrahedra, an edgeedge with one TiAs4 tetrahedra, and edges with five LiAs4 tetrahedra. There are a spread of Li–As bond distances ranging from 2.59–2.69 Å. In the sixth Li1+ site, Li1+ is bonded to four As3- atoms to form LiAs4 tetrahedra that share corners with three equivalent TiAs4 tetrahedra, corners with thirteen LiAs4 tetrahedra, edges with two equivalent LiAs5 square pyramids, and edges with five LiAs4 tetrahedra. There are a spread of Li–As bond distances ranging from 2.59–2.82 Å. In the seventh Li1+ site, Li1+ is bonded to four As3- atoms to form LiAs4 tetrahedra that share corners with two equivalent LiAs5 square pyramids, a cornercorner with one TiAs4 tetrahedra, corners with thirteen LiAs4 tetrahedra, an edgeedge with one LiAs5 square pyramid, edges with two equivalent TiAs4 tetrahedra, and edges with four LiAs4 tetrahedra. There are a spread of Li–As bond distances ranging from 2.56–2.65 Å. In the eighth Li1+ site, Li1+ is bonded to four As3- atoms to form LiAs4 tetrahedra that share corners with two equivalent LiAs5 square pyramids, corners with two equivalent TiAs4 tetrahedra, corners with fourteen LiAs4 tetrahedra, edges with four LiAs4 tetrahedra, and a faceface with one LiAs5 square pyramid. There are a spread of Li–As bond distances ranging from 2.67–2.74 Å. In the ninth Li1+ site, Li1+ is bonded to five As3- atoms to form distorted LiAs5 square pyramids that share corners with two equivalent TiAs4 tetrahedra, corners with eighteen LiAs4 tetrahedra, edges with two equivalent LiAs5 square pyramids, edges with four LiAs4 tetrahedra, and faces with two LiAs4 tetrahedra. There are a spread of Li–As bond distances ranging from 2.93–3.10 Å. In the tenth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four As3- atoms. There are a spread of Li–As bond distances ranging from 2.54–3.03 Å. In the eleventh Li1+ site, Li1+ is bonded to four As3- atoms to form LiAs4 tetrahedra that share a cornercorner with one LiAs5 square pyramid, corners with fourteen LiAs4 tetrahedra, edges with two equivalent TiAs4 tetrahedra, and edges with four LiAs4 tetrahedra. There are a spread of Li–As bond distances ranging from 2.63–2.70 Å. Ti4+ is bonded to four As3- atoms to form TiAs4 tetrahedra that share corners with two equivalent LiAs5 square pyramids, corners with two equivalent TiAs4 tetrahedra, corners with thirteen LiAs4 tetrahedra, and edges with six LiAs4 tetrahedra. There are a spread of Ti–As bond distances ranging from 2.43–2.57 Å. There are five inequivalent As3- sites. In the first As3- site, As3- is bonded in a 12-coordinate geometry to twelve Li1+ atoms. In the second As3- site, As3- is bonded in a body-centered cubic geometry to six Li1+ and two equivalent Ti4+ atoms. In the third As3- site, As3- is bonded in a 8-coordinate geometry to nine Li1+ and one Ti4+ atom. In the fourth As3- site, As3- is bonded in a 11-coordinate geometry to eleven Li1+ atoms. In the fifth As3- site, As3- is bonded in a body-centered cubic geometry to seven Li1+ and one Ti4+ atom.