Materials Data on Na3AsS3 by Materials Project
Na3AsS3 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 S2- atoms to form a mixture of edge, corner, and face-sharing NaS6 octahedra. The corner-sharing octahedra tilt angles range from 34–60°. There are three shorter (3.05 Å) and three longer (3.18 Å) Na–S bond lengths. In the second Na1+ site, Na1+ is bonded to six equivalent S2- atoms to form a mixture of distorted edge, corner, and face-sharing NaS6 octahedra. The corner-sharing octahedra tilt angles range from 29–44°. There are three shorter (2.86 Å) and three longer (3.05 Å) Na–S bond lengths. In the third Na1+ site, Na1+ is bonded to six equivalent S2- atoms to form a mixture of distorted edge, corner, and face-sharing NaS6 octahedra. The corner-sharing octahedra tilt angles range from 29–42°. There are three shorter (2.86 Å) and three longer (3.05 Å) Na–S bond lengths. As3+ is bonded in a trigonal non-coplanar geometry to three equivalent S2- atoms. All As–S bond lengths are 2.29 Å. S2- is bonded to six Na1+ and one As3+ atom to form a mixture of distorted edge, corner, and face-sharing SNa6As pentagonal bipyramids.