Materials Data on Na3AsSe3 by Materials Project

Abstract

Na3AsSe3 crystallizes in the cubic P2_13 space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six equivalent Se2- atoms to form a mixture of distorted edge, corner, and face-sharing NaSe6 octahedra. The corner-sharing octahedra tilt angles range from 26–46°. There are three shorter (2.99 Å) and three longer (3.17 Å) Na–Se bond lengths. In the second Na1+ site, Na1+ is bonded to six equivalent Se2- atoms to form a mixture of distorted edge, corner, and face-sharing NaSe6 octahedra. The corner-sharing octahedra tilt angles range from 26–44°. There are three shorter (3.00 Å) and three longer (3.18 Å) Na–Se bond lengths. In the third Na1+ site, Na1+ is bonded to six equivalent Se2- atoms to form a mixture of edge, corner, and face-sharing NaSe6 octahedra. The corner-sharing octahedra tilt angles range from 35–59°. There are three shorter (3.11 Å) and three longer (3.33 Å) Na–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 Na1+ and one As3+ atom to form a mixture of distorted edge, corner, and face-sharing SeNa6As pentagonal bipyramids.