Materials Data on Na2Cu4S3 by Materials Project
Na2Cu4S3 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 face, edge, and corner-sharing NaS6 octahedra. The corner-sharing octahedra tilt angles range from 38–62°. There are a spread of Na–S bond distances ranging from 2.79–3.01 Å. In the second Na1+ site, Na1+ is bonded to six S2- atoms to form a mixture of distorted face, edge, and corner-sharing NaS6 octahedra. The corner-sharing octahedra tilt angles range from 38–62°. There are a spread of Na–S bond distances ranging from 2.92–3.09 Å. There are four inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a distorted trigonal planar geometry to three S2- atoms. There are one shorter (2.27 Å) and two longer (2.44 Å) Cu–S bond lengths. In the second Cu1+ site, Cu1+ is bonded in a trigonal planar geometry to three S2- atoms. There are one shorter (2.32 Å) and two longer (2.33 Å) Cu–S bond lengths. In the third Cu1+ site, Cu1+ is bonded in a trigonal planar geometry to three S2- atoms. There are two shorter (2.26 Å) and one longer (2.37 Å) Cu–S bond lengths. In the fourth Cu1+ site, Cu1+ is bonded in a distorted trigonal planar geometry to three S2- atoms. There are one shorter (2.30 Å) and two longer (2.42 Å) Cu–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 7-coordinate geometry to four Na1+ and three Cu1+ atoms. In the second S2- site, S2- is bonded in a 9-coordinate geometry to three Na1+ and six Cu1+ atoms. In the third S2- site, S2- is bonded in a 8-coordinate geometry to five Na1+ and three Cu1+ atoms.