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Mahdi Davari Esfahani, Qiang Zhu, Qinggao Wang, Sheng-Nan Wang, Xiang-Feng Zhou, Zhenhai Wang","submitted_at":"2016-04-03T02:32:24Z","abstract_excerpt":"Boron suboxide B6O, the hardest known oxide, has an R-3m crystal structure ({\\alpha}-B6O) that can be described as an oxygen-intercalated structure of {\\alpha}-boron, or, equivalently, as a cubic close packing of B12 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 (\\b{eta}-B6O), which in all quantum-mechanical treatments that we tested (GGA, LDA, and hybrid functional HSE06) comes out to be slightly but consistently more stable. 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