Materials Data on Li5TiAs3 by Materials Project

Abstract

Li5TiAs3 is Fluorite-derived structured and crystallizes in the monoclinic C2/c 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 three TiAs4 tetrahedra, corners with thirteen 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 2.61–2.77 Å. In the second Li1+ site, Li1+ is bonded to four As3- atoms to form LiAs4 tetrahedra that share corners with three TiAs4 tetrahedra, corners with thirteen 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 2.61–2.77 Å. In the third Li1+ site, Li1+ is bonded to four As3- atoms to form LiAs4 tetrahedra that share corners with three TiAs4 tetrahedra, corners with thirteen 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 fourth Li1+ site, Li1+ is bonded to four As3- atoms to form LiAs4 tetrahedra that share corners with three TiAs4 tetrahedra, corners with thirteen 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 2.61–2.77 Å. In the fifth Li1+ site, Li1+ is bonded to four As3- atoms to form LiAs4 tetrahedra that share corners with three TiAs4 tetrahedra, corners with thirteen 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 two equivalent TiAs4 tetrahedra, corners with fourteen LiAs4 tetrahedra, edges with two equivalent TiAs4 tetrahedra, and edges with four LiAs4 tetrahedra. There are two shorter (2.55 Å) and two longer (2.69 Å) Li–As bond lengths. In the seventh Li1+ site, Li1+ is bonded to four As3- atoms to form LiAs4 tetrahedra that share corners with three TiAs4 tetrahedra, corners with thirteen 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 2.58–2.69 Å. In the eighth Li1+ site, Li1+ is bonded to four As3- atoms to form LiAs4 tetrahedra that share corners with three TiAs4 tetrahedra, corners with thirteen 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 2.58–2.69 Å. In the ninth Li1+ site, Li1+ is bonded to four As3- atoms to form LiAs4 tetrahedra that share corners with two equivalent TiAs4 tetrahedra, corners with fourteen LiAs4 tetrahedra, edges with two equivalent TiAs4 tetrahedra, and edges with four LiAs4 tetrahedra. There are two shorter (2.55 Å) and two longer (2.69 Å) Li–As bond lengths. In the tenth Li1+ site, Li1+ is bonded to four As3- atoms to form LiAs4 tetrahedra that share corners with three TiAs4 tetrahedra, corners with thirteen 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 2.60–2.78 Å. In the eleventh Li1+ site, Li1+ is bonded to four As3- atoms to form LiAs4 tetrahedra that share corners with two equivalent TiAs4 tetrahedra, corners with fourteen LiAs4 tetrahedra, edges with two equivalent TiAs4 tetrahedra, and edges with four LiAs4 tetrahedra. There are two shorter (2.55 Å) and two longer (2.69 Å) Li–As bond lengths. There are four inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to four As3- atoms to form TiAs4 tetrahedra that share corners with two equivalent TiAs4 tetrahedra, corners with fourteen LiAs4 tetrahedra, and edges with six LiAs4 tetrahedra. There are two shorter (2.45 Å) and two longer (2.56 Å) Ti–As bond lengths. In the second Ti4+ site, Ti4+ is bonded to four As3- atoms to form TiAs4 tetrahedra that share corners with two equivalent TiAs4 tetrahedra, corners with fourteen LiAs4 tetrahedra, and edges with six LiAs4 tetrahedra. There are two shorter (2.45 Å) and two longer (2.56 Å) Ti–As bond lengths. In the third Ti4+ site, Ti4+ is bonded to four As3- atoms to form TiAs4 tetrahedra that share corners with two equivalent TiAs4 tetrahedra, corners with fourteen LiAs4 tetrahedra, and edges with six LiAs4 tetrahedra. There are two shorter (2.45 Å) and two longer (2.56 Å) Ti–As bond lengths. In the fourth Ti4+ site, Ti4+ is bonded to four As3- atoms to form TiAs4 tetrahedra that share corners with two equivalent TiAs4 tetrahedra, corners with fourteen LiAs4 tetrahedra, and edges with six LiAs4 tetrahedra. There are two shorter (2.45 Å) and two longer (2.56 Å) Ti–As bond lengths. There are six inequivalent As3- sites. In the first As3- site, As3- is bonded in a body-centered cubic geometry to six Li1+ and two Ti4+ atoms. In the second As3- site, As3- is bonded in a body-centered cubic geometry to seven Li1+ and one Ti4+ atom. In the third As3- site, As3- is bonded in a body-centered cubic geometry to six Li1+ and two Ti4+ atoms. In the fourth As3- site, As3- is bonded in a body-centered cubic geometry to seven Li1+ and one Ti4+ atom. In the fifth As3- site, As3- is bonded in a body-centered cubic geometry to seven Li1+ and one Ti4+ atom. In the sixth As3- site, As3- is bonded in a body-centered cubic geometry to seven Li1+ and one Ti4+ atom.