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DOE OSTI · 1992674

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
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Abstract

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 11 B NMR experiments to determine the relative orientations of B(B)O 2 centers in BO. We find that the material is composed of D 2h -symmetric O 2 B–BO 2 units that organize to form larger B 4 O 2 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 B 4 O 2 -based structures to be the most stable.

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37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRYBoronBoron monoxideChemical structureDiffractionLayersMaterialsNMR crystallographyQuadrupolar nucleiSolid-state NMRTwo-dimensional materials

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Perras, Frédéric A., Thomas, Henry, Heintz, Patrick, Behera, Ranjan, Yu, Jiaqi, Viswanathan, Gayatri, Jing, Dapeng, Southern, Scott A., Kovnir, Kirill, Stanley, Levi, Huang, Wenyu. 2023-06-28. The Structure of Boron Monoxide. https://doi.org/10.1021/jacs.3c02070

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