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Title: 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; 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; Na2Zn2S3; Na-S-Zn
OSTI Identifier:
1751180
DOI:
https://doi.org/10.17188/1751180

Citation Formats

The Materials Project. Materials Data on Na2Zn2S3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1751180.
The Materials Project. Materials Data on Na2Zn2S3 by Materials Project. United States. doi:https://doi.org/10.17188/1751180
The Materials Project. 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},
author = {The 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}
}