Materials Data on Na2Ge2S5 by Materials Project

Abstract

Na2Ge2S5 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 2.98–3.38 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 2.93–3.44 Å. There are two inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to four S2- atoms to form corner-sharing GeS4 tetrahedra. There are a spread of Ge–S bond distances ranging from 2.15–2.27 Å. In the second Ge4+ site, Ge4+ is bonded to four S2- atoms to form corner-sharing GeS4 tetrahedra. There are a spread of Ge–S bond distances ranging from 2.17–2.27 Å. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na1+ and two equivalent Ge4+ atoms. In the second S2- site, S2- is bonded in a 2-coordinate geometry to two Na1+ and two Ge4+ atoms. In the third S2- site, S2- is bonded in a water-like geometry to two equivalent Ge4+ atoms. In the fourth S2- site, S2- is bonded to four Na1+ and one Ge4+ atom to form distorted SNa4Ge square pyramids that share corners with six equivalent SNa3Ge trigonal pyramids and edges with two equivalent SNa4Ge square pyramids. In the fifth S2- site, S2- is bonded to three Na1+ and one Ge4+ atom to form distorted SNa3Ge trigonal pyramids that share corners with six equivalent SNa4Ge square pyramids and corners with two equivalent SNa3Ge trigonal pyramids.