Materials Data on As4Se3 by Materials Project

Abstract

As4Se3 is beta Np structured and crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four 3,5,7-triselena-1,2,4,6-tetrarsatricyclo[2.2.1.0^{2,6}]heptane molecules. there are three inequivalent As+1.50+ sites. In the first As+1.50+ site, As+1.50+ is bonded in a single-bond geometry to one Se2- atom. The As–Se bond length is 2.38 Å. In the second As+1.50+ site, As+1.50+ is bonded in a distorted trigonal non-coplanar geometry to three Se2- atoms. All As–Se bond lengths are 2.41 Å. In the third As+1.50+ site, As+1.50+ is bonded in a single-bond geometry to one Se2- atom. The As–Se bond length is 2.38 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a water-like geometry to two As+1.50+ atoms. In the second Se2- site, Se2- is bonded in a water-like geometry to two As+1.50+ atoms.