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Title: Materials Data on BaH16C4S4(NO5)2 by Materials Project

Abstract

BaC4H16S4(NO5)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ba2+ is bonded in a 10-coordinate geometry to one N3- and nine O2- atoms. The Ba–N bond length is 3.06 Å. There are a spread of Ba–O bond distances ranging from 2.80–3.26 Å. There are four inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal non-coplanar geometry to three H1+ and one S2- atom. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. The C–S bond length is 1.77 Å. In the second C4+ site, C4+ is bonded in a trigonal non-coplanar geometry to three H1+ and one S2- atom. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. The C–S bond length is 1.77 Å. In the third C4+ site, C4+ is bonded in a trigonal non-coplanar geometry to three H1+ and one S2- atom. All C–H bond lengths are 1.09 Å. The C–S bond length is 1.78 Å. In the fourth C4+ site, C4+ is bonded in a trigonal non-coplanar geometry to three H1+ and one S2- atom. All C–H bond lengths are 1.09 Å. The C–S bond length is 1.77more » Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted bent 120 degrees geometry to one Ba2+ and two S2- atoms. There is one shorter (1.60 Å) and one longer (1.62 Å) N–S bond length. In the second N3- site, N3- is bonded in a bent 120 degrees geometry to two S2- atoms. There is one shorter (1.59 Å) and one longer (1.60 Å) N–S bond length. There are sixteen inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C4+ atom. 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 C4+ atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C4+ atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C4+ atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C4+ atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C4+ atom. In the eighth 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 ninth 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 tenth H1+ site, H1+ is bonded in a single-bond geometry to one C4+ atom. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one C4+ atom. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one C4+ atom. In the thirteenth H1+ site, H1+ is bonded in a single-bond geometry to one C4+ atom. In the fourteenth H1+ site, H1+ is bonded in a single-bond geometry to one C4+ atom. In the fifteenth H1+ site, H1+ is bonded in a single-bond geometry to one C4+ atom. In the sixteenth 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 four inequivalent S2- sites. In the first S2- site, S2- is bonded to one C4+, one N3-, and two O2- atoms to form distorted corner-sharing SCNO2 tetrahedra. There is one shorter (1.46 Å) and one longer (1.47 Å) S–O bond length. In the second S2- site, S2- is bonded to one C4+, one N3-, and two O2- atoms to form distorted corner-sharing SCNO2 tetrahedra. Both S–O bond lengths are 1.47 Å. In the third S2- site, S2- is bonded to one C4+, one N3-, and two O2- atoms to form distorted corner-sharing SCNO2 tetrahedra. There is one shorter (1.46 Å) and one longer (1.47 Å) S–O bond length. In the fourth S2- site, S2- is bonded to one C4+, one N3-, and two O2- atoms to form distorted corner-sharing SCNO2 tetrahedra. Both S–O bond lengths are 1.47 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one S2- atom. In the second O2- site, O2- is bonded in a water-like geometry to one Ba2+ and two H1+ atoms. In the third O2- site, O2- is bonded in a single-bond geometry to one Ba2+ and one S2- atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one S2- atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the seventh O2- site, O2- is bonded in a water-like geometry to two equivalent Ba2+ and two H1+ atoms. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one S2- atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to one Ba2+ and one S2- atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one S2- atom.« less

Publication Date:
Other Number(s):
mp-556567
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; BaH16C4S4(NO5)2; Ba-C-H-N-O-S
OSTI Identifier:
1269422
DOI:
https://doi.org/10.17188/1269422

Citation Formats

The Materials Project. Materials Data on BaH16C4S4(NO5)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1269422.
The Materials Project. Materials Data on BaH16C4S4(NO5)2 by Materials Project. United States. doi:https://doi.org/10.17188/1269422
The Materials Project. 2020. "Materials Data on BaH16C4S4(NO5)2 by Materials Project". United States. doi:https://doi.org/10.17188/1269422. https://www.osti.gov/servlets/purl/1269422. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1269422,
title = {Materials Data on BaH16C4S4(NO5)2 by Materials Project},
author = {The Materials Project},
abstractNote = {BaC4H16S4(NO5)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ba2+ is bonded in a 10-coordinate geometry to one N3- and nine O2- atoms. The Ba–N bond length is 3.06 Å. There are a spread of Ba–O bond distances ranging from 2.80–3.26 Å. There are four inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal non-coplanar geometry to three H1+ and one S2- atom. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. The C–S bond length is 1.77 Å. In the second C4+ site, C4+ is bonded in a trigonal non-coplanar geometry to three H1+ and one S2- atom. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. The C–S bond length is 1.77 Å. In the third C4+ site, C4+ is bonded in a trigonal non-coplanar geometry to three H1+ and one S2- atom. All C–H bond lengths are 1.09 Å. The C–S bond length is 1.78 Å. In the fourth C4+ site, C4+ is bonded in a trigonal non-coplanar geometry to three H1+ and one S2- atom. All C–H bond lengths are 1.09 Å. The C–S bond length is 1.77 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted bent 120 degrees geometry to one Ba2+ and two S2- atoms. There is one shorter (1.60 Å) and one longer (1.62 Å) N–S bond length. In the second N3- site, N3- is bonded in a bent 120 degrees geometry to two S2- atoms. There is one shorter (1.59 Å) and one longer (1.60 Å) N–S bond length. There are sixteen inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C4+ atom. 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 C4+ atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C4+ atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C4+ atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C4+ atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C4+ atom. In the eighth 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 ninth 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 tenth H1+ site, H1+ is bonded in a single-bond geometry to one C4+ atom. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one C4+ atom. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one C4+ atom. In the thirteenth H1+ site, H1+ is bonded in a single-bond geometry to one C4+ atom. In the fourteenth H1+ site, H1+ is bonded in a single-bond geometry to one C4+ atom. In the fifteenth H1+ site, H1+ is bonded in a single-bond geometry to one C4+ atom. In the sixteenth 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 four inequivalent S2- sites. In the first S2- site, S2- is bonded to one C4+, one N3-, and two O2- atoms to form distorted corner-sharing SCNO2 tetrahedra. There is one shorter (1.46 Å) and one longer (1.47 Å) S–O bond length. In the second S2- site, S2- is bonded to one C4+, one N3-, and two O2- atoms to form distorted corner-sharing SCNO2 tetrahedra. Both S–O bond lengths are 1.47 Å. In the third S2- site, S2- is bonded to one C4+, one N3-, and two O2- atoms to form distorted corner-sharing SCNO2 tetrahedra. There is one shorter (1.46 Å) and one longer (1.47 Å) S–O bond length. In the fourth S2- site, S2- is bonded to one C4+, one N3-, and two O2- atoms to form distorted corner-sharing SCNO2 tetrahedra. Both S–O bond lengths are 1.47 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one S2- atom. In the second O2- site, O2- is bonded in a water-like geometry to one Ba2+ and two H1+ atoms. In the third O2- site, O2- is bonded in a single-bond geometry to one Ba2+ and one S2- atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one S2- atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the seventh O2- site, O2- is bonded in a water-like geometry to two equivalent Ba2+ and two H1+ atoms. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one S2- atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to one Ba2+ and one S2- atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one S2- atom.},
doi = {10.17188/1269422},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}