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DOE OSTI2020

Materials Data on Na2Zn2S3 by Materials Project

Na2Zn2S3 is Aluminum carbonitride-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Na1+ is bonded in a 3-coordinate geometry to four S2- atoms. There are a spread of Na–S bond distances ranging from 2.76–3.26 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 2.34–2.40 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent Na1+ and three equivalent Zn2+ atoms. In the second S2- site, S2- is bonded to four equivalent Na1+ and two equivalent Zn2+ atoms to form corner-sharing SNa4Zn2 octahedra. The corner-sharing octahedral tilt angles are 53°.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Na2Zn2S3 by Materials Project

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.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Na2Zn2S3 by Materials Project

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°.

36 MATERIALS SCIENCE↗