Materials Data on Na2Zn2S3 by Materials Project

Abstract

Na2Zn2S3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 4-coordinate geometry to five S2- atoms. There are a spread of Na–S bond distances ranging from 2.72–3.39 Å. In the second Na1+ site, Na1+ is bonded to six S2- atoms to form NaS6 octahedra that share corners with eight ZnS4 tetrahedra, edges with three equivalent NaS6 octahedra, and edges with four ZnS4 tetrahedra. There are a spread of Na–S bond distances ranging from 2.90–2.96 Å. In the third Na1+ site, Na1+ is bonded to six S2- atoms to form NaS6 octahedra that share corners with six ZnS4 tetrahedra, edges with five NaS6 octahedra, and edges with six ZnS4 tetrahedra. There are a spread of Na–S bond distances ranging from 2.88–2.99 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four S2- atoms to form ZnS4 tetrahedra that share corners with three NaS6 octahedra, corners with five ZnS4 tetrahedra, edges with three NaS6 octahedra, and an edgeedge with one ZnS4 tetrahedra. The corner-sharing octahedra tilt angles range from 21–49°. There are a spread of Zn–S bond distances ranging from 2.37–2.42 Å. In the second Zn2+ site, Zn2+ is bonded to four S2- atoms to form ZnS4 tetrahedra that share corners with four NaS6 octahedra, corners with three equivalent ZnS4 tetrahedra, edges with two NaS6 octahedra, and edges with two ZnS4 tetrahedra. The corner-sharing octahedra tilt angles range from 25–54°. There are a spread of Zn–S bond distances ranging from 2.35–2.45 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to four Na1+ and three Zn2+ atoms. In the second S2- site, S2- is bonded to three Na1+ and three Zn2+ atoms to form a mixture of distorted edge and corner-sharing SNa3Zn3 pentagonal pyramids. In the third S2- site, S2- is bonded to four Na1+ and two Zn2+ atoms to form a mixture of distorted edge, face, and corner-sharing SNa4Zn2 pentagonal pyramids.