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Title: Materials Data on Nd4S3NCl3 by Materials Project

Abstract

Nd4NS3Cl3 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are two inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 1-coordinate geometry to one N3-, three equivalent S2-, and three equivalent Cl1- atoms. The Nd–N bond length is 2.37 Å. All Nd–S bond lengths are 2.80 Å. All Nd–Cl bond lengths are 3.32 Å. In the second Nd3+ site, Nd3+ is bonded in a 1-coordinate geometry to one N3-, four equivalent S2-, and three equivalent Cl1- atoms. The Nd–N bond length is 2.29 Å. There are two shorter (2.88 Å) and two longer (3.23 Å) Nd–S bond lengths. There are one shorter (2.92 Å) and two longer (2.98 Å) Nd–Cl bond lengths. N3- is bonded in a tetrahedral geometry to four Nd3+ atoms. S2- is bonded in a 5-coordinate geometry to five Nd3+ atoms. Cl1- is bonded in a 4-coordinate geometry to four Nd3+ atoms.

Publication Date:
Other Number(s):
mp-559514
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; Nd4S3NCl3; Cl-N-Nd-S
OSTI Identifier:
1270895
DOI:
https://doi.org/10.17188/1270895

Citation Formats

The Materials Project. Materials Data on Nd4S3NCl3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1270895.
The Materials Project. Materials Data on Nd4S3NCl3 by Materials Project. United States. doi:https://doi.org/10.17188/1270895
The Materials Project. 2020. "Materials Data on Nd4S3NCl3 by Materials Project". United States. doi:https://doi.org/10.17188/1270895. https://www.osti.gov/servlets/purl/1270895. Pub date:Thu Jul 23 00:00:00 EDT 2020
@article{osti_1270895,
title = {Materials Data on Nd4S3NCl3 by Materials Project},
author = {The Materials Project},
abstractNote = {Nd4NS3Cl3 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are two inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 1-coordinate geometry to one N3-, three equivalent S2-, and three equivalent Cl1- atoms. The Nd–N bond length is 2.37 Å. All Nd–S bond lengths are 2.80 Å. All Nd–Cl bond lengths are 3.32 Å. In the second Nd3+ site, Nd3+ is bonded in a 1-coordinate geometry to one N3-, four equivalent S2-, and three equivalent Cl1- atoms. The Nd–N bond length is 2.29 Å. There are two shorter (2.88 Å) and two longer (3.23 Å) Nd–S bond lengths. There are one shorter (2.92 Å) and two longer (2.98 Å) Nd–Cl bond lengths. N3- is bonded in a tetrahedral geometry to four Nd3+ atoms. S2- is bonded in a 5-coordinate geometry to five Nd3+ atoms. Cl1- is bonded in a 4-coordinate geometry to four Nd3+ atoms.},
doi = {10.17188/1270895},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}