Materials Data on Na2Si2S5 by Materials Project

Abstract

Na2Si2S5 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Na–S bond distances ranging from 2.96–3.39 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Na–S bond distances ranging from 2.88–3.45 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four S2- atoms to form corner-sharing SiS4 tetrahedra. There are a spread of Si–S bond distances ranging from 2.06–2.17 Å. In the second Si4+ site, Si4+ is bonded to four S2- atoms to form corner-sharing SiS4 tetrahedra. There are a spread of Si–S bond distances ranging from 2.08–2.17 Å. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted water-like geometry to two Na1+ and two Si4+ atoms. In the second S2- site, S2- is bonded in a water-like geometry to two equivalent Si4+ atoms. In the third S2- site, S2- is bonded in a 5-coordinate geometry to four Na1+ and one Si4+ atom. In the fourth S2- site, S2- is bonded to three Na1+ and one Si4+ atom to form distorted corner-sharing SNa3Si tetrahedra. In the fifth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na1+ and two equivalent Si4+ atoms.