Materials Data on Na(V3S4)2 by Materials Project

Abstract

Na(V3S4)2 crystallizes in the trigonal P-3 space group. The structure is three-dimensional. Na1+ is bonded in a distorted hexagonal planar geometry to six equivalent S2- atoms. All Na–S bond lengths are 3.03 Å. V+2.50+ is bonded to six S2- atoms to form a mixture of corner, edge, and face-sharing VS6 octahedra. The corner-sharing octahedra tilt angles range from 44–55°. There are a spread of V–S bond distances ranging from 2.33–2.58 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to one Na1+ and four equivalent V+2.50+ atoms. In the second S2- site, S2- is bonded to six equivalent V+2.50+ atoms to form distorted face-sharing SV6 pentagonal pyramids.