Materials Data on Na2ZnS2 by Materials Project
Na2ZnS2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of Na–S bond distances ranging from 2.79–3.35 Å. In the second Na1+ site, Na1+ is bonded to four equivalent S2- atoms to form distorted NaS4 tetrahedra that share corners with four equivalent NaS4 tetrahedra, corners with four equivalent ZnS4 tetrahedra, and edges with four equivalent NaS4 tetrahedra. There are a spread of Na–S bond distances ranging from 2.83–2.87 Å. Zn2+ is bonded to four S2- atoms to form ZnS4 tetrahedra that share corners with four equivalent NaS4 tetrahedra, corners with four equivalent ZnS4 tetrahedra, and an edgeedge with one ZnS4 tetrahedra. There are a spread of Zn–S bond distances ranging from 2.30–2.45 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to three equivalent Na1+ and three equivalent Zn2+ atoms. In the second S2- site, S2- is bonded to six Na1+ and one Zn2+ atom to form a mixture of distorted edge and corner-sharing SNa6Zn pentagonal bipyramids.