Materials Data on Na3BS3 by Materials Project

Abstract

Na3BS3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six S2- atoms to form a mixture of distorted edge, face, and corner-sharing NaS6 octahedra. The corner-sharing octahedra tilt angles range from 19–60°. There are a spread of Na–S bond distances ranging from 2.82–3.07 Å. In the second Na1+ site, Na1+ is bonded to six S2- atoms to form a mixture of edge, face, and corner-sharing NaS6 octahedra. The corner-sharing octahedra tilt angles range from 29–57°. There are a spread of Na–S bond distances ranging from 2.79–3.30 Å. B3+ is bonded in a trigonal planar geometry to three S2- atoms. There is two shorter (1.84 Å) and one longer (1.86 Å) B–S bond length. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to six Na1+ and one B3+ atom. In the second S2- site, S2- is bonded in a 1-coordinate geometry to six Na1+ and one B3+ atom.