Materials Data on BH9(CO)3 by Materials Project

Dataset · Fri Jul 24 00:00:00 EDT 2020

DOI:https://doi.org/10.17188/1270368· OSTI ID:1270368

The Materials Project

B(OCH3)3 crystallizes in the hexagonal P6_3/m space group. The structure is zero-dimensional and consists of two trimethyl borate molecules. B3+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All B–O bond lengths are 1.38 Å. C2- is bonded in a tetrahedral geometry to three H1+ and one O2- atom. All C–H bond lengths are 1.10 Å. The C–O bond length is 1.44 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. O2- is bonded in a bent 120 degrees geometry to one B3+ and one C2- atom.

• Research Organization: Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
• Sponsoring Organization: USDOE Office of Science (SC), Basic Energy Sciences (BES)
• Contributing Organization: MIT; UC Berkeley; Duke; U Louvain
• DOE Contract Number: AC02-05CH11231; EDCBEE
• OSTI ID: 1270368
• Report Number(s): mp-558506
• Resource Relation: Related Information: https://materialsproject.org/citing
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
crystal structure
BH9(CO)3
B-C-H-O