Materials Data on BH2CO by Materials Project

Dataset · Sun May 03 00:00:00 EDT 2020

DOI:https://doi.org/10.17188/1284985· OSTI ID:1284985

The Materials Project

BCH2O crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of eight (hydroxymethyl)borane molecules. B3+ is bonded in a trigonal non-coplanar geometry to one C3- and two H1+ atoms. The B–C bond length is 1.49 Å. Both B–H bond lengths are 1.21 Å. C3- is bonded in a linear geometry to one B3+ and one O2- atom. The C–O bond length is 1.15 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one B3+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one B3+ atom. O2- is bonded in a single-bond geometry to one C3- 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: 1284985
• Report Number(s): mp-696298
• Resource Relation: Related Information: https://materialsproject.org/citing
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
crystal structure
BH2CO
B-C-H-O