Materials Data on Na2Zn2S3 by Materials Project

Abstract

Na2Zn2S3 is Aluminum carbonitride-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Na1+ is bonded in a 3-coordinate geometry to four S2- atoms. There are a spread of Na–S bond distances ranging from 2.76–3.26 Å. Zn2+ is bonded to four S2- atoms to form a mixture of edge and corner-sharing ZnS4 tetrahedra. There are a spread of Zn–S bond distances ranging from 2.34–2.40 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent Na1+ and three equivalent Zn2+ atoms. In the second S2- site, S2- is bonded to four equivalent Na1+ and two equivalent Zn2+ atoms to form corner-sharing SNa4Zn2 octahedra. The corner-sharing octahedral tilt angles are 53°.