Materials Data on K3AsSe4 by Materials Project

Abstract

K3AsSe4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of K–Se bond distances ranging from 3.32–3.83 Å. In the second K1+ site, K1+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of K–Se bond distances ranging from 3.32–3.76 Å. As5+ is bonded in a tetrahedral geometry to four Se2- atoms. There are three shorter (2.36 Å) and one longer (2.38 Å) As–Se bond lengths. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 1-coordinate geometry to five K1+ and one As5+ atom. In the second Se2- site, Se2- is bonded to five K1+ and one As5+ atom to form edge-sharing SeK5As octahedra. In the third Se2- site, Se2- is bonded in a 7-coordinate geometry to six K1+ and one As5+ atom.