Prediction of a new ground state of superhard compound B6O at ambient conditions

Huafeng Dong, Artem R. Oganov, Qinggao Wang, Sheng Nan Wang, Zhenhai Wang, Jin Zhang, M. Mahdi Davari Esfahani, Xiang Feng Zhou, Fugen Wu, Qiang Zhu

Research output: Contribution to journalArticlepeer-review

28 Citations (Scopus)


Boron suboxide B6O, the hardest known oxide, has an Rm crystal structure (α-B6O) that can be described as an oxygen-stuffed structure of α-boron, or, equivalently, as a cubic close packing of B 12 icosahedra with two oxygen atoms occupying all octahedral voids in it. Here we show a new ground state of this compound at ambient conditions, Cmcm-B6O (β-B6O), which in all quantum-mechanical treatments that we tested comes out to be slightly but consistently more stable. Increasing pressure and temperature further stabilizes it with respect to the known α-B6O structure. β-B6O also has a slightly higher hardness and may be synthesized using different experimental protocols. We suggest that β-B6O is present in mixture with α-B6O, and its presence accounts for previously unexplained bands in the experimental Raman spectrum.

Original languageEnglish
Article number31288
JournalScientific Reports
Publication statusPublished - 8 Aug 2016


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