U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Na2Zn2S3 by Materials Project
Abstract
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°.
- Publication Date:
- Other Number(s):
- mp-1094106
- DOE Contract Number:
- AC02-05CH11231
- Research Org.:
- LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
- Collaborations:
- The Materials Project; MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE; Na-S-Zn; Na2Zn2S3; crystal structure
- OSTI Identifier:
- 1751180
- DOI:
- https://doi.org/10.17188/1751180
Citation Formats
Materials Data on Na2Zn2S3 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1751180.
Materials Data on Na2Zn2S3 by Materials Project. United States. doi:https://doi.org/10.17188/1751180
2020.
"Materials Data on Na2Zn2S3 by Materials Project". United States. doi:https://doi.org/10.17188/1751180. https://www.osti.gov/servlets/purl/1751180. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1751180,
title = {Materials Data on Na2Zn2S3 by Materials Project},
abstractNote = {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°.},
doi = {10.17188/1751180},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}