Materials Data on As3W2 by Materials Project

Abstract

W2As3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent W+4.50+ sites. In the first W+4.50+ site, W+4.50+ is bonded to six As3- atoms to form a mixture of distorted face, edge, and corner-sharing WAs6 octahedra. The corner-sharing octahedra tilt angles range from 44–55°. There are a spread of W–As bond distances ranging from 2.55–2.63 Å. In the second W+4.50+ site, W+4.50+ is bonded to six As3- atoms to form a mixture of face, edge, and corner-sharing WAs6 octahedra. The corner-sharing octahedra tilt angles range from 44–55°. There are a spread of W–As bond distances ranging from 2.55–2.60 Å. There are three inequivalent As3- sites. In the first As3- site, As3- is bonded in a 5-coordinate geometry to four W+4.50+ and one As3- atom. The As–As bond length is 2.52 Å. In the second As3- site, As3- is bonded in a 4-coordinate geometry to four W+4.50+ atoms. In the third As3- site, As3- is bonded in a 5-coordinate geometry to four W+4.50+ and one As3- atom. The As–As bond length is 2.95 Å.