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Title: Materials Data on Na6ZnS4 by Materials Project

Abstract

Na6ZnS4 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to four S2- atoms to form distorted NaS4 tetrahedra that share corners with two equivalent ZnS4 tetrahedra, corners with eight equivalent NaS4 tetrahedra, and an edgeedge with one ZnS4 tetrahedra. There are a spread of Na–S bond distances ranging from 2.76–2.91 Å. In the second 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 2.83–3.17 Å. Zn2+ is bonded to four S2- atoms to form ZnS4 tetrahedra that share corners with six equivalent NaS4 tetrahedra and edges with three equivalent NaS4 tetrahedra. There are three shorter (2.38 Å) and one longer (2.39 Å) Zn–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 8-coordinate geometry to seven Na1+ and one Zn2+ atom. In the second S2- site, S2- is bonded in a 7-coordinate geometry to six Na1+ and one Zn2+ atom.

Publication Date:
Other Number(s):
mp-8389
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
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)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; Na6ZnS4; Na-S-Zn
OSTI Identifier:
1308069
DOI:
https://doi.org/10.17188/1308069

Citation Formats

The Materials Project. Materials Data on Na6ZnS4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1308069.
The Materials Project. Materials Data on Na6ZnS4 by Materials Project. United States. doi:https://doi.org/10.17188/1308069
The Materials Project. 2020. "Materials Data on Na6ZnS4 by Materials Project". United States. doi:https://doi.org/10.17188/1308069. https://www.osti.gov/servlets/purl/1308069. Pub date:Tue Jul 14 00:00:00 EDT 2020
@article{osti_1308069,
title = {Materials Data on Na6ZnS4 by Materials Project},
author = {The Materials Project},
abstractNote = {Na6ZnS4 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to four S2- atoms to form distorted NaS4 tetrahedra that share corners with two equivalent ZnS4 tetrahedra, corners with eight equivalent NaS4 tetrahedra, and an edgeedge with one ZnS4 tetrahedra. There are a spread of Na–S bond distances ranging from 2.76–2.91 Å. In the second 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 2.83–3.17 Å. Zn2+ is bonded to four S2- atoms to form ZnS4 tetrahedra that share corners with six equivalent NaS4 tetrahedra and edges with three equivalent NaS4 tetrahedra. There are three shorter (2.38 Å) and one longer (2.39 Å) Zn–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 8-coordinate geometry to seven Na1+ and one Zn2+ atom. In the second S2- site, S2- is bonded in a 7-coordinate geometry to six Na1+ and one Zn2+ atom.},
doi = {10.17188/1308069},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}