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Title: Materials Data on Na2ZnS2 by Materials Project

Abstract

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.

Authors:
Publication Date:
Other Number(s):
mp-1024067
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Research Org.:
Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
Collaborations:
MIT; UC Berkeley; Duke; U Louvain
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; Na2ZnS2; Na-S-Zn
OSTI Identifier:
1355017
DOI:
https://doi.org/10.17188/1355017

Citation Formats

The Materials Project. Materials Data on Na2ZnS2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1355017.
The Materials Project. Materials Data on Na2ZnS2 by Materials Project. United States. doi:https://doi.org/10.17188/1355017
The Materials Project. 2020. "Materials Data on Na2ZnS2 by Materials Project". United States. doi:https://doi.org/10.17188/1355017. https://www.osti.gov/servlets/purl/1355017. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1355017,
title = {Materials Data on Na2ZnS2 by Materials Project},
author = {The Materials Project},
abstractNote = {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.},
doi = {10.17188/1355017},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}