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Title: Materials Data on Nd3Si2S8Br by Materials Project

Abstract

Nd3Si2S8Br crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 9-coordinate geometry to eight S2- and one Br1- atom. There are a spread of Nd–S bond distances ranging from 2.92–3.07 Å. The Nd–Br bond length is 3.42 Å. In the second Nd3+ site, Nd3+ is bonded in a 9-coordinate geometry to eight S2- and one Br1- atom. There are a spread of Nd–S bond distances ranging from 2.89–3.34 Å. The Nd–Br bond length is 3.04 Å. Si4+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of Si–S bond distances ranging from 2.12–2.14 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to three Nd3+ and one Si4+ atom. In the second S2- site, S2- is bonded in a 1-coordinate geometry to three Nd3+ and one Si4+ atom. In the third S2- site, S2- is bonded in a 4-coordinate geometry to three equivalent Nd3+ and one Si4+ atom. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to three Nd3+ and one Si4+ atom.more » Br1- is bonded in a 1-coordinate geometry to three Nd3+ atoms.« less

Publication Date:
Other Number(s):
mp-559237
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; Nd3Si2S8Br; Br-Nd-S-Si
OSTI Identifier:
1270736
DOI:
https://doi.org/10.17188/1270736

Citation Formats

The Materials Project. Materials Data on Nd3Si2S8Br by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1270736.
The Materials Project. Materials Data on Nd3Si2S8Br by Materials Project. United States. doi:https://doi.org/10.17188/1270736
The Materials Project. 2020. "Materials Data on Nd3Si2S8Br by Materials Project". United States. doi:https://doi.org/10.17188/1270736. https://www.osti.gov/servlets/purl/1270736. Pub date:Wed Jul 22 00:00:00 EDT 2020
@article{osti_1270736,
title = {Materials Data on Nd3Si2S8Br by Materials Project},
author = {The Materials Project},
abstractNote = {Nd3Si2S8Br crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 9-coordinate geometry to eight S2- and one Br1- atom. There are a spread of Nd–S bond distances ranging from 2.92–3.07 Å. The Nd–Br bond length is 3.42 Å. In the second Nd3+ site, Nd3+ is bonded in a 9-coordinate geometry to eight S2- and one Br1- atom. There are a spread of Nd–S bond distances ranging from 2.89–3.34 Å. The Nd–Br bond length is 3.04 Å. Si4+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of Si–S bond distances ranging from 2.12–2.14 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to three Nd3+ and one Si4+ atom. In the second S2- site, S2- is bonded in a 1-coordinate geometry to three Nd3+ and one Si4+ atom. In the third S2- site, S2- is bonded in a 4-coordinate geometry to three equivalent Nd3+ and one Si4+ atom. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to three Nd3+ and one Si4+ atom. Br1- is bonded in a 1-coordinate geometry to three Nd3+ atoms.},
doi = {10.17188/1270736},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}