Materials Data on Na3(CuS)4 by Materials Project
Na3Cu4S4 crystallizes in the orthorhombic Pbam 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 corner, edge, and face-sharing NaS6 octahedra. The corner-sharing octahedra tilt angles range from 39–57°. There are a spread of Na–S bond distances ranging from 2.84–3.10 Å. In the second Na1+ site, Na1+ is bonded to six S2- atoms to form a mixture of corner and edge-sharing NaS6 octahedra. The corner-sharing octahedra tilt angles range from 39–45°. There are four shorter (2.89 Å) and two longer (3.02 Å) Na–S bond lengths. There are two inequivalent Cu+1.25+ sites. In the first Cu+1.25+ site, Cu+1.25+ is bonded in a trigonal planar geometry to three S2- atoms. There are two shorter (2.25 Å) and one longer (2.30 Å) Cu–S bond lengths. In the second Cu+1.25+ site, Cu+1.25+ is bonded in a distorted trigonal planar geometry to three S2- atoms. All Cu–S bond lengths are 2.31 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 8-coordinate geometry to five Na1+ and three Cu+1.25+ atoms. In the second S2- site, S2- is bonded in a 7-coordinate geometry to four Na1+ and three Cu+1.25+ atoms.