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Title: Materials Data on BeH24C8S4(ClO2)2 by Materials Project

Abstract

BeC2H6(SO)4(CH3)6Cl2 is Magnesium tetraboride-derived structured and crystallizes in the orthorhombic Pbca space group. The structure is zero-dimensional and consists of sixteen hydrochloric acid molecules, forty-eight methane molecules, and eight BeC2H6(SO)4 clusters. In each BeC2H6(SO)4 cluster, Be2+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.63 Å) and two longer (1.64 Å) Be–O bond length. There are two inequivalent C1- sites. In the first C1- site, C1- is bonded in a trigonal non-coplanar geometry to three H1+ and one S2- atom. All C–H bond lengths are 1.10 Å. The C–S bond length is 1.79 Å. In the second C1- site, C1- is bonded in a distorted trigonal non-coplanar geometry to three H1+ and one S2- atom. All C–H bond lengths are 1.10 Å. The C–S bond length is 1.78 Å. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C1- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C1- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C1- atom. In the fourth H1+ site, H1+ is bonded in a single-bondmore » geometry to one C1- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C1- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C1- atom. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted single-bond geometry to one O2- atom. The S–O bond length is 1.56 Å. In the second S2- site, S2- is bonded in a distorted single-bond geometry to one O2- atom. The S–O bond length is 1.55 Å. In the third S2- site, S2- is bonded in a distorted single-bond geometry to two C1- and one O2- atom. The S–O bond length is 1.55 Å. In the fourth S2- site, S2- is bonded in a distorted single-bond geometry to one O2- atom. The S–O bond length is 1.56 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Be2+ and one S2- atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Be2+ and one S2- atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Be2+ and one S2- atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Be2+ and one S2- atom.« less

Publication Date:
Other Number(s):
mp-1199791
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; BeH24C8S4(ClO2)2; Be-C-Cl-H-O-S
OSTI Identifier:
1652152
DOI:
https://doi.org/10.17188/1652152

Citation Formats

The Materials Project. Materials Data on BeH24C8S4(ClO2)2 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1652152.
The Materials Project. Materials Data on BeH24C8S4(ClO2)2 by Materials Project. United States. doi:https://doi.org/10.17188/1652152
The Materials Project. 2019. "Materials Data on BeH24C8S4(ClO2)2 by Materials Project". United States. doi:https://doi.org/10.17188/1652152. https://www.osti.gov/servlets/purl/1652152. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1652152,
title = {Materials Data on BeH24C8S4(ClO2)2 by Materials Project},
author = {The Materials Project},
abstractNote = {BeC2H6(SO)4(CH3)6Cl2 is Magnesium tetraboride-derived structured and crystallizes in the orthorhombic Pbca space group. The structure is zero-dimensional and consists of sixteen hydrochloric acid molecules, forty-eight methane molecules, and eight BeC2H6(SO)4 clusters. In each BeC2H6(SO)4 cluster, Be2+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.63 Å) and two longer (1.64 Å) Be–O bond length. There are two inequivalent C1- sites. In the first C1- site, C1- is bonded in a trigonal non-coplanar geometry to three H1+ and one S2- atom. All C–H bond lengths are 1.10 Å. The C–S bond length is 1.79 Å. In the second C1- site, C1- is bonded in a distorted trigonal non-coplanar geometry to three H1+ and one S2- atom. All C–H bond lengths are 1.10 Å. The C–S bond length is 1.78 Å. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C1- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C1- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C1- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C1- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C1- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C1- atom. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted single-bond geometry to one O2- atom. The S–O bond length is 1.56 Å. In the second S2- site, S2- is bonded in a distorted single-bond geometry to one O2- atom. The S–O bond length is 1.55 Å. In the third S2- site, S2- is bonded in a distorted single-bond geometry to two C1- and one O2- atom. The S–O bond length is 1.55 Å. In the fourth S2- site, S2- is bonded in a distorted single-bond geometry to one O2- atom. The S–O bond length is 1.56 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Be2+ and one S2- atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Be2+ and one S2- atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Be2+ and one S2- atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Be2+ and one S2- atom.},
doi = {10.17188/1652152},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}