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Title: Materials Data on BaCSNCl by Materials Project

Abstract

BaCNSCl crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to two equivalent N3-, three equivalent S2-, and four equivalent Cl1- atoms. Both Ba–N bond lengths are 2.90 Å. There are two shorter (3.43 Å) and one longer (3.57 Å) Ba–S bond lengths. There are a spread of Ba–Cl bond distances ranging from 3.20–3.26 Å. C4+ is bonded in a distorted linear geometry to one N3- and one S2- atom. The C–N bond length is 1.19 Å. The C–S bond length is 1.63 Å. N3- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one C4+ atom. S2- is bonded in a 1-coordinate geometry to three equivalent Ba2+ and one C4+ atom. Cl1- is bonded to four equivalent Ba2+ atoms to form a mixture of distorted edge and corner-sharing ClBa4 tetrahedra.

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-556856
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; BaCSNCl; Ba-C-Cl-N-S
OSTI Identifier:
1269576
DOI:
10.17188/1269576

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on BaCSNCl by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1269576.
Persson, Kristin, & Project, Materials. Materials Data on BaCSNCl by Materials Project. United States. doi:10.17188/1269576.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on BaCSNCl by Materials Project". United States. doi:10.17188/1269576. https://www.osti.gov/servlets/purl/1269576. Pub date:Thu Jul 16 00:00:00 EDT 2020
@article{osti_1269576,
title = {Materials Data on BaCSNCl by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {BaCNSCl crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to two equivalent N3-, three equivalent S2-, and four equivalent Cl1- atoms. Both Ba–N bond lengths are 2.90 Å. There are two shorter (3.43 Å) and one longer (3.57 Å) Ba–S bond lengths. There are a spread of Ba–Cl bond distances ranging from 3.20–3.26 Å. C4+ is bonded in a distorted linear geometry to one N3- and one S2- atom. The C–N bond length is 1.19 Å. The C–S bond length is 1.63 Å. N3- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one C4+ atom. S2- is bonded in a 1-coordinate geometry to three equivalent Ba2+ and one C4+ atom. Cl1- is bonded to four equivalent Ba2+ atoms to form a mixture of distorted edge and corner-sharing ClBa4 tetrahedra.},
doi = {10.17188/1269576},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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