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.