skip to main content
DOE Data Explorer title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Materials Data on Na2S by Materials Project

Abstract

Na2S is Cotunnite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to four equivalent S2- atoms to form NaS4 tetrahedra that share corners with eight equivalent NaS5 square pyramids, corners with eight equivalent NaS4 tetrahedra, edges with six equivalent NaS5 square pyramids, and edges with two equivalent NaS4 tetrahedra. There are a spread of Na–S bond distances ranging from 2.75–2.84 Å. In the second Na1+ site, Na1+ is bonded to five equivalent S2- atoms to form distorted NaS5 square pyramids that share corners with eight equivalent NaS5 square pyramids, corners with eight equivalent NaS4 tetrahedra, edges with six equivalent NaS5 square pyramids, and edges with six equivalent NaS4 tetrahedra. There are a spread of Na–S bond distances ranging from 2.90–3.26 Å. S2- is bonded in a 9-coordinate geometry to nine Na1+ atoms.

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-556978
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; Na2S; Na-S
OSTI Identifier:
1269634
DOI:
10.17188/1269634

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Na2S by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1269634.
Persson, Kristin, & Project, Materials. Materials Data on Na2S by Materials Project. United States. doi:10.17188/1269634.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Na2S by Materials Project". United States. doi:10.17188/1269634. https://www.osti.gov/servlets/purl/1269634. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1269634,
title = {Materials Data on Na2S by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Na2S is Cotunnite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to four equivalent S2- atoms to form NaS4 tetrahedra that share corners with eight equivalent NaS5 square pyramids, corners with eight equivalent NaS4 tetrahedra, edges with six equivalent NaS5 square pyramids, and edges with two equivalent NaS4 tetrahedra. There are a spread of Na–S bond distances ranging from 2.75–2.84 Å. In the second Na1+ site, Na1+ is bonded to five equivalent S2- atoms to form distorted NaS5 square pyramids that share corners with eight equivalent NaS5 square pyramids, corners with eight equivalent NaS4 tetrahedra, edges with six equivalent NaS5 square pyramids, and edges with six equivalent NaS4 tetrahedra. There are a spread of Na–S bond distances ranging from 2.90–3.26 Å. S2- is bonded in a 9-coordinate geometry to nine Na1+ atoms.},
doi = {10.17188/1269634},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

Dataset:

Save / Share: