Materials Data on Na2Zn(SnS3)2 by Materials Project

Abstract

Na2Zn(SnS3)2 is Chalcostibite-derived structured and crystallizes in the orthorhombic Fdd2 space group. The structure is three-dimensional. Na1+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of Na–S bond distances ranging from 2.85–3.39 Å. Zn2+ is bonded to four S2- atoms to form ZnS4 tetrahedra that share corners with four equivalent SnS4 tetrahedra. There are two shorter (2.37 Å) and two longer (2.38 Å) Zn–S bond lengths. Sn4+ is bonded to four S2- atoms to form SnS4 tetrahedra that share corners with two equivalent ZnS4 tetrahedra and corners with two equivalent SnS4 tetrahedra. There are a spread of Sn–S bond distances ranging from 2.39–2.48 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Na1+, one Zn2+, and one Sn4+ atom. In the second S2- site, S2- is bonded in a trigonal non-coplanar geometry to one Na1+ and two equivalent Sn4+ atoms. In the third S2- site, S2- is bonded to two equivalent Na1+, one Zn2+, and one Sn4+ atom to form distorted corner-sharing SNa2ZnSn tetrahedra.