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Title: Materials Data on Nd2S3 by Materials Project

Abstract

Nd2S3 crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. there are three inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Nd–S bond distances ranging from 2.83–3.22 Å. In the second Nd3+ site, Nd3+ is bonded to eight S2- atoms to form a mixture of distorted edge, corner, and face-sharing NdS8 hexagonal bipyramids. There are a spread of Nd–S bond distances ranging from 2.86–3.05 Å. In the third Nd3+ site, Nd3+ is bonded to eight S2- atoms to form a mixture of distorted edge, corner, and face-sharing NdS8 hexagonal bipyramids. There are a spread of Nd–S bond distances ranging from 2.88–3.11 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to five Nd3+ atoms to form a mixture of distorted edge, corner, and face-sharing SNd5 trigonal bipyramids. In the second S2- site, S2- is bonded in a 6-coordinate geometry to six Nd3+ atoms. In the third S2- site, S2- is bonded to five Nd3+ atoms to form a mixture of distorted edge, corner, and face-sharing SNd5 square pyramids.

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-32586
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; Nd2S3; Nd-S
OSTI Identifier:
1206317
DOI:
10.17188/1206317

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Nd2S3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1206317.
Persson, Kristin, & Project, Materials. Materials Data on Nd2S3 by Materials Project. United States. doi:10.17188/1206317.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Nd2S3 by Materials Project". United States. doi:10.17188/1206317. https://www.osti.gov/servlets/purl/1206317. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1206317,
title = {Materials Data on Nd2S3 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Nd2S3 crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. there are three inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Nd–S bond distances ranging from 2.83–3.22 Å. In the second Nd3+ site, Nd3+ is bonded to eight S2- atoms to form a mixture of distorted edge, corner, and face-sharing NdS8 hexagonal bipyramids. There are a spread of Nd–S bond distances ranging from 2.86–3.05 Å. In the third Nd3+ site, Nd3+ is bonded to eight S2- atoms to form a mixture of distorted edge, corner, and face-sharing NdS8 hexagonal bipyramids. There are a spread of Nd–S bond distances ranging from 2.88–3.11 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to five Nd3+ atoms to form a mixture of distorted edge, corner, and face-sharing SNd5 trigonal bipyramids. In the second S2- site, S2- is bonded in a 6-coordinate geometry to six Nd3+ atoms. In the third S2- site, S2- is bonded to five Nd3+ atoms to form a mixture of distorted edge, corner, and face-sharing SNd5 square pyramids.},
doi = {10.17188/1206317},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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