Materials Data on K3AsSe3 by Materials Project

Abstract

K3AsSe3 crystallizes in the cubic P2_13 space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to six equivalent Se2- atoms to form a mixture of distorted edge, face, and corner-sharing KSe6 octahedra. The corner-sharing octahedra tilt angles range from 33–44°. There are three shorter (3.30 Å) and three longer (3.47 Å) K–Se bond lengths. In the second K1+ site, K1+ is bonded to six equivalent Se2- atoms to form a mixture of distorted edge, face, and corner-sharing KSe6 octahedra. The corner-sharing octahedra tilt angles range from 33–41°. There are three shorter (3.33 Å) and three longer (3.42 Å) K–Se bond lengths. In the third K1+ site, K1+ is bonded to six equivalent Se2- atoms to form a mixture of edge, face, and corner-sharing KSe6 octahedra. The corner-sharing octahedra tilt angles range from 33–63°. There are three shorter (3.52 Å) and three longer (3.75 Å) K–Se bond lengths. As3+ is bonded in a trigonal non-coplanar geometry to three equivalent Se2- atoms. All As–Se bond lengths are 2.44 Å. Se2- is bonded to six K1+ and one As3+ atom to form a mixture of distorted edge, face, and corner-sharing SeK6As pentagonal bipyramids.