The Structure of Boron Monoxide

Perras, Frédéric A.; Thomas, Henry; Heintz, Patrick; Behera, Ranjan; Yu, Jiaqi; Viswanathan, Gayatri; Jing, Dapeng; Southern, Scott A.; Kovnir, Kirill; Stanley, Levi; Huang, Wenyu

doi:10.1021/jacs.3c02070

The Structure of Boron Monoxide

Journal Article · Wed Jun 28 00:00:00 EDT 2023 · Journal of the American Chemical Society

DOI:https://doi.org/10.1021/jacs.3c02070· OSTI ID:1992674

^[1]; Thomas, Henry ^[2]; Heintz, Patrick ^[2]; Behera, Ranjan ^[2]; Yu, Jiaqi ^[2]; ^[1]; ^[2]; ^[3]; ^[1]; ^[2]; ^[1]

Ames Laboratory, and Iowa State University, Ames, IA (United States)
Iowa State University, Ames, IA (United States)
Ames Laboratory (AMES), Ames, IA (United States)

Boron monoxide (BO), prepared by the thermal condensation of tetrahydroxydiboron, was first reported in 1955; however, its structure could not be determined. With the recent attention on boron-based two-dimensional materials, such as borophene and hexagonal boron nitride, there is renewed interest in BO. A large number of stable BO structures have been computationally identified, but none are supported by experiments. The consensus is that the material likely forms a boroxine-based two-dimensional material. Herein, we apply advanced ¹¹B NMR experiments to determine the relative orientations of B(B)O₂ centers in BO. We find that the material is composed of D_2h-symmetric O₂B–BO₂ units that organize to form larger B₄O₂ rings. Further, powder diffraction experiments additionally reveal that these units organize to form two-dimensional layers with a random stacking pattern. This observation is in agreement with earlier density functional theory (DFT) studies that showed B₄O₂-based structures to be the most stable.

View Accepted Manuscript (DOE)

Research Organization:: Ames Laboratory (AMES), Ames, IA (United States); Argonne National Laboratory (ANL), Argonne, IL (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES). Materials Sciences & Engineering Division (MSE)

Grant/Contract Number:: AC02-07CH11358; AC02-06CH11357

OSTI ID:: 1992674

Report Number(s):: IS-J 11,098

Journal Information:: Journal of the American Chemical Society, Journal Name: Journal of the American Chemical Society Journal Issue: 27 Vol. 145; ISSN 0002-7863

Publisher:: American Chemical Society (ACS)Copyright Statement

Country of Publication:: United States

Language:: English

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37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
Boron
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Chemical structure
Diffraction
Layers
Materials
NMR crystallography
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Solid-state NMR
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