Materials Data on Li5SiAs3 by Materials Project

Abstract

Li5SiAs3 is alpha bismuth trifluoride-derived structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four As3- atoms to form LiAs4 tetrahedra that share corners with two equivalent SiAs4 tetrahedra, corners with fourteen LiAs4 tetrahedra, edges with two equivalent SiAs4 tetrahedra, and edges with four LiAs4 tetrahedra. There are two shorter (2.60 Å) and two longer (2.61 Å) Li–As bond lengths. In the second Li1+ site, Li1+ is bonded to four As3- atoms to form LiAs4 tetrahedra that share corners with three equivalent SiAs4 tetrahedra, corners with thirteen LiAs4 tetrahedra, an edgeedge with one SiAs4 tetrahedra, and edges with five LiAs4 tetrahedra. There are a spread of Li–As bond distances ranging from 2.55–2.83 Å. In the third Li1+ site, Li1+ is bonded to four As3- atoms to form LiAs4 tetrahedra that share corners with three equivalent SiAs4 tetrahedra, corners with thirteen LiAs4 tetrahedra, an edgeedge with one SiAs4 tetrahedra, and edges with five LiAs4 tetrahedra. There are a spread of Li–As bond distances ranging from 2.58–2.64 Å. Si4+ is bonded to four As3- atoms to form SiAs4 tetrahedra that share corners with two equivalent SiAs4 tetrahedra, corners with fourteen LiAs4 tetrahedra, and edges with six LiAs4 tetrahedra. There are two shorter (2.35 Å) and two longer (2.66 Å) Si–As bond lengths. There are two inequivalent As3- sites. In the first As3- site, As3- is bonded in a body-centered cubic geometry to six Li1+ and two equivalent Si4+ atoms. In the second As3- site, As3- is bonded in a body-centered cubic geometry to seven Li1+ and one Si4+ atom.