Materials Data on Na3SbS3 by Materials Project

Abstract

Na3SbS3 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 distorted edge, corner, and face-sharing NaS6 octahedra. The corner-sharing octahedra tilt angles range from 27–43°. There are three shorter (2.87 Å) and three longer (3.11 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 27–44°. There are three shorter (2.88 Å) and three longer (3.08 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 38–56°. There are three shorter (3.05 Å) and three longer (3.16 Å) Na–S bond lengths. Sb3+ is bonded in a distorted trigonal non-coplanar geometry to three equivalent S2- atoms. All Sb–S bond lengths are 2.47 Å. S2- is bonded to six Na1+ and one Sb3+ atom to form a mixture of distorted edge, corner, and face-sharing SNa6Sb pentagonal bipyramids.