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Title: Materials Data on Nd4(SiS4)3 by Materials Project

Abstract

Nd4(SiS4)3 crystallizes in the trigonal R3c 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 nine S2- atoms. There are a spread of Nd–S bond distances ranging from 2.89–3.38 Å. In the second Nd3+ site, Nd3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Nd–S bond distances ranging from 2.86–3.05 Å. Si4+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of Si–S bond distances ranging from 2.12–2.17 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Nd3+ and one Si4+ atom. In the second S2- site, S2- is bonded to three Nd3+ and one Si4+ atom to form a mixture of distorted corner and edge-sharing SNd3Si tetrahedra. In the third S2- site, S2- is bonded in a 1-coordinate geometry to three Nd3+ and one Si4+ atom. In the fourth S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Nd3+ and one Si4+ atom.

Authors:
Publication Date:
Other Number(s):
mp-1202775
DOE Contract Number:  
AC02-05CH11231; EDCBEE
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)
Collaborations:
MIT; UC Berkeley; Duke; U Louvain
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; Nd4(SiS4)3; Nd-S-Si
OSTI Identifier:
1685145
DOI:
https://doi.org/10.17188/1685145

Citation Formats

The Materials Project. Materials Data on Nd4(SiS4)3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1685145.
The Materials Project. Materials Data on Nd4(SiS4)3 by Materials Project. United States. doi:https://doi.org/10.17188/1685145
The Materials Project. 2020. "Materials Data on Nd4(SiS4)3 by Materials Project". United States. doi:https://doi.org/10.17188/1685145. https://www.osti.gov/servlets/purl/1685145. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1685145,
title = {Materials Data on Nd4(SiS4)3 by Materials Project},
author = {The Materials Project},
abstractNote = {Nd4(SiS4)3 crystallizes in the trigonal R3c 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 nine S2- atoms. There are a spread of Nd–S bond distances ranging from 2.89–3.38 Å. In the second Nd3+ site, Nd3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Nd–S bond distances ranging from 2.86–3.05 Å. Si4+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of Si–S bond distances ranging from 2.12–2.17 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Nd3+ and one Si4+ atom. In the second S2- site, S2- is bonded to three Nd3+ and one Si4+ atom to form a mixture of distorted corner and edge-sharing SNd3Si tetrahedra. In the third S2- site, S2- is bonded in a 1-coordinate geometry to three Nd3+ and one Si4+ atom. In the fourth S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Nd3+ and one Si4+ atom.},
doi = {10.17188/1685145},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}