Materials Data on Na2PS3 by Materials Project

Abstract

Na2PS3 crystallizes in the monoclinic C2/m 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 edge and corner-sharing NaS6 octahedra. The corner-sharing octahedra tilt angles range from 13–14°. There are a spread of Na–S bond distances ranging from 2.88–2.94 Å. In the second Na1+ site, Na1+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing NaS6 octahedra. The corner-sharing octahedra tilt angles range from 13–14°. There are a spread of Na–S bond distances ranging from 2.90–3.00 Å. P4+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. All P–S bond lengths are 2.04 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to four Na1+ and one P4+ atom to form a mixture of distorted edge and corner-sharing SNa4P trigonal bipyramids. In the second S2- site, S2- is bonded to four Na1+ and one P4+ atom to form a mixture of distorted edge and corner-sharing SNa4P square pyramids.