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Title: Materials Data on BaH6C2SNO5 by Materials Project

Abstract

BaCH6O5CNS crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of two thiocyanic acid molecules and one BaCH6O5 sheet oriented in the (0, 0, 1) direction. In the BaCH6O5 sheet, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.75–3.09 Å. C+3.50+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both C–O bond lengths are 1.27 Å. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In themore » sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one C+3.50+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one C+3.50+ atom. In the third O2- site, O2- is bonded in a water-like geometry to two equivalent Ba2+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a water-like geometry to two equivalent Ba2+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a water-like geometry to two equivalent Ba2+ and two H1+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-1202239
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; BaH6C2SNO5; Ba-C-H-N-O-S
OSTI Identifier:
1698687
DOI:
https://doi.org/10.17188/1698687

Citation Formats

The Materials Project. Materials Data on BaH6C2SNO5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1698687.
The Materials Project. Materials Data on BaH6C2SNO5 by Materials Project. United States. doi:https://doi.org/10.17188/1698687
The Materials Project. 2020. "Materials Data on BaH6C2SNO5 by Materials Project". United States. doi:https://doi.org/10.17188/1698687. https://www.osti.gov/servlets/purl/1698687. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1698687,
title = {Materials Data on BaH6C2SNO5 by Materials Project},
author = {The Materials Project},
abstractNote = {BaCH6O5CNS crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of two thiocyanic acid molecules and one BaCH6O5 sheet oriented in the (0, 0, 1) direction. In the BaCH6O5 sheet, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.75–3.09 Å. C+3.50+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both C–O bond lengths are 1.27 Å. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one C+3.50+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one C+3.50+ atom. In the third O2- site, O2- is bonded in a water-like geometry to two equivalent Ba2+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a water-like geometry to two equivalent Ba2+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a water-like geometry to two equivalent Ba2+ and two H1+ atoms.},
doi = {10.17188/1698687},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}