Materials Data on Na2Zn2S3 by Materials Project

Abstract

Na2Zn2S3 is Hausmannite-derived structured and crystallizes in the tetragonal P4_32_12 space group. The structure is three-dimensional. Na1+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of Na–S bond distances ranging from 2.76–3.01 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 2.32–2.49 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to three equivalent Na1+ and three equivalent Zn2+ atoms to form distorted SNa3Zn3 octahedra that share corners with six equivalent SNa2Zn2 trigonal pyramids and edges with six equivalent SNa3Zn3 octahedra. In the second S2- site, S2- is bonded to two equivalent Na1+ and two equivalent Zn2+ atoms to form distorted corner-sharing SNa2Zn2 trigonal pyramids. The corner-sharing octahedra tilt angles range from 47–67°.