Materials Data on Na2Zn3S4 by Materials Project

Abstract

Na2Zn3S4 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Na1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Na–S bond distances ranging from 2.80–3.46 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four S2- atoms to form corner-sharing ZnS4 tetrahedra. There are a spread of Zn–S bond distances ranging from 2.34–2.49 Å. In the second Zn2+ site, Zn2+ is bonded in a distorted linear geometry to four equivalent S2- atoms. There are two shorter (2.18 Å) and two longer (3.16 Å) Zn–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to three equivalent Na1+ and three Zn2+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to three equivalent Na1+ and three equivalent Zn2+ atoms.