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Title: Materials Data on NaY3SiS7 by Materials Project

Abstract

NaY3SiS7 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. Na1+ is bonded to six equivalent S2- atoms to form face-sharing NaS6 octahedra. There are three shorter (2.70 Å) and three longer (2.72 Å) Na–S bond lengths. Y3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Y–S bond distances ranging from 2.79–3.21 Å. Si4+ is bonded in a tetrahedral geometry to four S2- atoms. There are one shorter (2.12 Å) and three longer (2.15 Å) Si–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to two equivalent Na1+ and four equivalent Y3+ atoms. In the second S2- site, S2- is bonded in a 4-coordinate geometry to three equivalent Y3+ and one Si4+ atom. In the third S2- site, S2- is bonded in a distorted tetrahedral geometry to three equivalent Y3+ and one Si4+ atom.

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-7220
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; NaY3SiS7; Na-S-Si-Y
OSTI Identifier:
1287423
DOI:
10.17188/1287423

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on NaY3SiS7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1287423.
Persson, Kristin, & Project, Materials. Materials Data on NaY3SiS7 by Materials Project. United States. doi:10.17188/1287423.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on NaY3SiS7 by Materials Project". United States. doi:10.17188/1287423. https://www.osti.gov/servlets/purl/1287423. Pub date:Fri Jul 24 00:00:00 EDT 2020
@article{osti_1287423,
title = {Materials Data on NaY3SiS7 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {NaY3SiS7 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. Na1+ is bonded to six equivalent S2- atoms to form face-sharing NaS6 octahedra. There are three shorter (2.70 Å) and three longer (2.72 Å) Na–S bond lengths. Y3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Y–S bond distances ranging from 2.79–3.21 Å. Si4+ is bonded in a tetrahedral geometry to four S2- atoms. There are one shorter (2.12 Å) and three longer (2.15 Å) Si–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to two equivalent Na1+ and four equivalent Y3+ atoms. In the second S2- site, S2- is bonded in a 4-coordinate geometry to three equivalent Y3+ and one Si4+ atom. In the third S2- site, S2- is bonded in a distorted tetrahedral geometry to three equivalent Y3+ and one Si4+ atom.},
doi = {10.17188/1287423},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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