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Title: Materials Data on BaH2C4S4N2(O3F4)3 by Materials Project

Abstract

BaN2H2S4O9(CF3)4 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of sixteen fluoroform molecules and two BaN2H2S4O9 sheets oriented in the (0, 1, 0) direction. In each BaN2H2S4O9 sheet, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.76–2.94 Å. There are two inequivalent N5+ sites. In the first N5+ site, N5+ is bonded in a bent 120 degrees geometry to two S atoms. There is one shorter (1.58 Å) and one longer (1.59 Å) N–S bond length. In the second N5+ site, N5+ is bonded in a bent 120 degrees geometry to two S atoms. There is one shorter (1.58 Å) and one longer (1.59 Å) N–S bond length. There are two 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 0.97 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. There are four inequivalent S sites. In the first S site, S is bonded in a 3-coordinate geometry to one N5+ andmore » two O2- atoms. There is one shorter (1.45 Å) and one longer (1.46 Å) S–O bond length. In the second S site, S is bonded in a 3-coordinate geometry to one N5+ and two O2- atoms. Both S–O bond lengths are 1.45 Å. In the third S site, S is bonded in a 3-coordinate geometry to one N5+ and two O2- atoms. There is one shorter (1.45 Å) and one longer (1.46 Å) S–O bond length. In the fourth S site, S is bonded in a 3-coordinate geometry to one N5+ and two O2- atoms. Both S–O bond lengths are 1.45 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one S atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one S atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one S atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one S atom. In the fifth O2- site, O2- is bonded in a water-like geometry to one Ba2+ and two H1+ atoms. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one S atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one S atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one S atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to one Ba2+ and one S atom.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-554761
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; BaH2C4S4N2(O3F4)3; Ba-C-F-H-N-O-S
OSTI Identifier:
1268086
DOI:
10.17188/1268086

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on BaH2C4S4N2(O3F4)3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1268086.
Persson, Kristin, & Project, Materials. Materials Data on BaH2C4S4N2(O3F4)3 by Materials Project. United States. doi:10.17188/1268086.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on BaH2C4S4N2(O3F4)3 by Materials Project". United States. doi:10.17188/1268086. https://www.osti.gov/servlets/purl/1268086. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1268086,
title = {Materials Data on BaH2C4S4N2(O3F4)3 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {BaN2H2S4O9(CF3)4 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of sixteen fluoroform molecules and two BaN2H2S4O9 sheets oriented in the (0, 1, 0) direction. In each BaN2H2S4O9 sheet, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.76–2.94 Å. There are two inequivalent N5+ sites. In the first N5+ site, N5+ is bonded in a bent 120 degrees geometry to two S atoms. There is one shorter (1.58 Å) and one longer (1.59 Å) N–S bond length. In the second N5+ site, N5+ is bonded in a bent 120 degrees geometry to two S atoms. There is one shorter (1.58 Å) and one longer (1.59 Å) N–S bond length. There are two 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 0.97 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. There are four inequivalent S sites. In the first S site, S is bonded in a 3-coordinate geometry to one N5+ and two O2- atoms. There is one shorter (1.45 Å) and one longer (1.46 Å) S–O bond length. In the second S site, S is bonded in a 3-coordinate geometry to one N5+ and two O2- atoms. Both S–O bond lengths are 1.45 Å. In the third S site, S is bonded in a 3-coordinate geometry to one N5+ and two O2- atoms. There is one shorter (1.45 Å) and one longer (1.46 Å) S–O bond length. In the fourth S site, S is bonded in a 3-coordinate geometry to one N5+ and two O2- atoms. Both S–O bond lengths are 1.45 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one S atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one S atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one S atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one S atom. In the fifth O2- site, O2- is bonded in a water-like geometry to one Ba2+ and two H1+ atoms. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one S atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one S atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one S atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to one Ba2+ and one S atom.},
doi = {10.17188/1268086},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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