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Title: Materials Data on Na2S by Materials Project

Abstract

Na2S crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to five equivalent S2- atoms to form distorted NaS5 trigonal bipyramids that share corners with twelve equivalent NaS6 octahedra, corners with eight equivalent NaS5 trigonal bipyramids, edges with six equivalent NaS5 trigonal bipyramids, and faces with six equivalent NaS6 octahedra. The corner-sharing octahedra tilt angles range from 32–58°. There are three shorter (2.69 Å) and two longer (3.32 Å) Na–S bond lengths. In the second Na1+ site, Na1+ is bonded to six equivalent S2- atoms to form NaS6 octahedra that share corners with twelve equivalent NaS6 octahedra, corners with twelve equivalent NaS5 trigonal bipyramids, edges with six equivalent NaS6 octahedra, faces with two equivalent NaS6 octahedra, and faces with six equivalent NaS5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 50°. All Na–S bond lengths are 3.16 Å. S2- is bonded in a 3-coordinate geometry to eleven Na1+ atoms.

Publication Date:
Other Number(s):
mp-8374
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:
1308059
DOI:
https://doi.org/10.17188/1308059

Citation Formats

The Materials Project. Materials Data on Na2S by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1308059.
The Materials Project. Materials Data on Na2S by Materials Project. United States. doi:https://doi.org/10.17188/1308059
The Materials Project. 2020. "Materials Data on Na2S by Materials Project". United States. doi:https://doi.org/10.17188/1308059. https://www.osti.gov/servlets/purl/1308059. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1308059,
title = {Materials Data on Na2S by Materials Project},
author = {The Materials Project},
abstractNote = {Na2S crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to five equivalent S2- atoms to form distorted NaS5 trigonal bipyramids that share corners with twelve equivalent NaS6 octahedra, corners with eight equivalent NaS5 trigonal bipyramids, edges with six equivalent NaS5 trigonal bipyramids, and faces with six equivalent NaS6 octahedra. The corner-sharing octahedra tilt angles range from 32–58°. There are three shorter (2.69 Å) and two longer (3.32 Å) Na–S bond lengths. In the second Na1+ site, Na1+ is bonded to six equivalent S2- atoms to form NaS6 octahedra that share corners with twelve equivalent NaS6 octahedra, corners with twelve equivalent NaS5 trigonal bipyramids, edges with six equivalent NaS6 octahedra, faces with two equivalent NaS6 octahedra, and faces with six equivalent NaS5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 50°. All Na–S bond lengths are 3.16 Å. S2- is bonded in a 3-coordinate geometry to eleven Na1+ atoms.},
doi = {10.17188/1308059},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}