Materials Data on BeH24C8S4(ClO2)2 by Materials Project

Dataset · Sat Jan 12 04:00:00 EST 2019

DOI:https://doi.org/10.17188/1652152· OSTI ID:1652152

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.

• Research Organization: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
• Sponsoring Organization: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
• Contributing Organization: The Materials Project; MIT; UC Berkeley; Duke; U Louvain
• DOE Contract Number: AC02-05CH11231
• OSTI ID: 1652152
• Report Number(s): mp-1199791
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Be-C-Cl-H-O-S
BeH24C8S4(ClO2)2
crystal structure