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.
- Research Organization:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Contributing Organization:
- MIT; UC Berkeley; Duke; U Louvain
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- OSTI ID:
- 1355017
- Report Number(s):
- mp-1024067
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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