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Title: Materials Data on Nd5S9 by Materials Project

Abstract

Nd5S9 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are five inequivalent Nd+2.80+ sites. In the first Nd+2.80+ site, Nd+2.80+ is bonded in a 8-coordinate geometry to eight S+1.56- atoms. There are a spread of Nd–S bond distances ranging from 2.85–3.00 Å. In the second Nd+2.80+ site, Nd+2.80+ is bonded in a 9-coordinate geometry to nine S+1.56- atoms. There are a spread of Nd–S bond distances ranging from 2.89–3.05 Å. In the third Nd+2.80+ site, Nd+2.80+ is bonded in a 8-coordinate geometry to eight S+1.56- atoms. There are a spread of Nd–S bond distances ranging from 2.85–3.02 Å. In the fourth Nd+2.80+ site, Nd+2.80+ is bonded in a 8-coordinate geometry to eight S+1.56- atoms. There are a spread of Nd–S bond distances ranging from 2.84–3.11 Å. In the fifth Nd+2.80+ site, Nd+2.80+ is bonded in a 8-coordinate geometry to eight S+1.56- atoms. There are a spread of Nd–S bond distances ranging from 2.85–3.12 Å. There are ten inequivalent S+1.56- sites. In the first S+1.56- site, S+1.56- is bonded in a 4-coordinate geometry to four Nd+2.80+ atoms. In the second S+1.56- site, S+1.56- is bonded in a 4-coordinate geometry to four Nd+2.80+ atoms. In the third S+1.56-more » site, S+1.56- is bonded in a 8-coordinate geometry to four Nd+2.80+ and four S+1.56- atoms. There are a spread of S–S bond distances ranging from 2.49–2.77 Å. In the fourth S+1.56- site, S+1.56- is bonded to five Nd+2.80+ atoms to form a mixture of distorted edge and corner-sharing SNd5 trigonal bipyramids. In the fifth S+1.56- site, S+1.56- is bonded in a 5-coordinate geometry to five Nd+2.80+ atoms. In the sixth S+1.56- site, S+1.56- is bonded in a 5-coordinate geometry to five Nd+2.80+ atoms. In the seventh S+1.56- site, S+1.56- is bonded to five Nd+2.80+ atoms to form a mixture of distorted edge and corner-sharing SNd5 trigonal bipyramids. In the eighth S+1.56- site, S+1.56- is bonded to five Nd+2.80+ atoms to form a mixture of distorted edge and corner-sharing SNd5 trigonal bipyramids. In the ninth S+1.56- site, S+1.56- is bonded in a 6-coordinate geometry to four Nd+2.80+ and two equivalent S+1.56- atoms. In the tenth S+1.56- site, S+1.56- is bonded in a 5-coordinate geometry to four Nd+2.80+ and one S+1.56- atom.« less

Publication Date:
Other Number(s):
mp-1220359
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; Nd5S9; Nd-S
OSTI Identifier:
1654428
DOI:
https://doi.org/10.17188/1654428

Citation Formats

The Materials Project. Materials Data on Nd5S9 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1654428.
The Materials Project. Materials Data on Nd5S9 by Materials Project. United States. doi:https://doi.org/10.17188/1654428
The Materials Project. 2020. "Materials Data on Nd5S9 by Materials Project". United States. doi:https://doi.org/10.17188/1654428. https://www.osti.gov/servlets/purl/1654428. Pub date:Fri May 01 00:00:00 EDT 2020
@article{osti_1654428,
title = {Materials Data on Nd5S9 by Materials Project},
author = {The Materials Project},
abstractNote = {Nd5S9 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are five inequivalent Nd+2.80+ sites. In the first Nd+2.80+ site, Nd+2.80+ is bonded in a 8-coordinate geometry to eight S+1.56- atoms. There are a spread of Nd–S bond distances ranging from 2.85–3.00 Å. In the second Nd+2.80+ site, Nd+2.80+ is bonded in a 9-coordinate geometry to nine S+1.56- atoms. There are a spread of Nd–S bond distances ranging from 2.89–3.05 Å. In the third Nd+2.80+ site, Nd+2.80+ is bonded in a 8-coordinate geometry to eight S+1.56- atoms. There are a spread of Nd–S bond distances ranging from 2.85–3.02 Å. In the fourth Nd+2.80+ site, Nd+2.80+ is bonded in a 8-coordinate geometry to eight S+1.56- atoms. There are a spread of Nd–S bond distances ranging from 2.84–3.11 Å. In the fifth Nd+2.80+ site, Nd+2.80+ is bonded in a 8-coordinate geometry to eight S+1.56- atoms. There are a spread of Nd–S bond distances ranging from 2.85–3.12 Å. There are ten inequivalent S+1.56- sites. In the first S+1.56- site, S+1.56- is bonded in a 4-coordinate geometry to four Nd+2.80+ atoms. In the second S+1.56- site, S+1.56- is bonded in a 4-coordinate geometry to four Nd+2.80+ atoms. In the third S+1.56- site, S+1.56- is bonded in a 8-coordinate geometry to four Nd+2.80+ and four S+1.56- atoms. There are a spread of S–S bond distances ranging from 2.49–2.77 Å. In the fourth S+1.56- site, S+1.56- is bonded to five Nd+2.80+ atoms to form a mixture of distorted edge and corner-sharing SNd5 trigonal bipyramids. In the fifth S+1.56- site, S+1.56- is bonded in a 5-coordinate geometry to five Nd+2.80+ atoms. In the sixth S+1.56- site, S+1.56- is bonded in a 5-coordinate geometry to five Nd+2.80+ atoms. In the seventh S+1.56- site, S+1.56- is bonded to five Nd+2.80+ atoms to form a mixture of distorted edge and corner-sharing SNd5 trigonal bipyramids. In the eighth S+1.56- site, S+1.56- is bonded to five Nd+2.80+ atoms to form a mixture of distorted edge and corner-sharing SNd5 trigonal bipyramids. In the ninth S+1.56- site, S+1.56- is bonded in a 6-coordinate geometry to four Nd+2.80+ and two equivalent S+1.56- atoms. In the tenth S+1.56- site, S+1.56- is bonded in a 5-coordinate geometry to four Nd+2.80+ and one S+1.56- atom.},
doi = {10.17188/1654428},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}