Materials Data on Mo2As3 by Materials Project

Abstract

Mo2As3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Mo+4.50+ sites. In the first Mo+4.50+ site, Mo+4.50+ is bonded to six As3- atoms to form a mixture of edge, face, and corner-sharing MoAs6 octahedra. The corner-sharing octahedra tilt angles range from 44–53°. There are a spread of Mo–As bond distances ranging from 2.53–2.61 Å. In the second Mo+4.50+ site, Mo+4.50+ is bonded to six As3- atoms to form a mixture of distorted edge, face, and corner-sharing MoAs6 octahedra. The corner-sharing octahedra tilt angles range from 44–53°. There are a spread of Mo–As bond distances ranging from 2.55–2.63 Å. There are three inequivalent As3- sites. In the first As3- site, As3- is bonded in a 5-coordinate geometry to four Mo+4.50+ and one As3- atom. The As–As bond length is 3.01 Å. In the second As3- site, As3- is bonded in a 4-coordinate geometry to four Mo+4.50+ atoms. In the third As3- site, As3- is bonded in a 5-coordinate geometry to four Mo+4.50+ and one As3- atom. The As–As bond length is 2.50 Å.