Materials Data on Na2ZnS2 by Materials Project

Abstract

Na2ZnS2 crystallizes in the orthorhombic Pbca 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 2.77–3.37 Å. In the second Na1+ site, Na1+ is bonded in a distorted rectangular see-saw-like geometry to four S2- atoms. There are a spread of Na–S bond distances ranging from 2.72–3.05 Å. Zn2+ is bonded to four S2- atoms to form a mixture of distorted edge and corner-sharing ZnS4 trigonal pyramids. There are a spread of Zn–S bond distances ranging from 2.25–2.92 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to five Na1+ and one Zn2+ atom. In the second S2- site, S2- is bonded in a 7-coordinate geometry to five Na1+ and three equivalent Zn2+ atoms.