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• W3009794600 abstract "We present the high-pressure synthesis and crystal structure of a novel titanium hydride complex, BaCa2Ti2H14, with 9-fold coordination. It comprises a unique dinuclear [Ti2H14]6- complex that consists of a pair of Ti4+ ions each coordinated by nine hydrides in the monocapped square antiprism, distinguished from the known 9-fold coordination in the mononuclear tricapped trigonal prism of [MH9]x-. The dinuclear hydride complex is stabilized by three-center two-electron bonding at the four bridging Ti-H-Ti bonds to compensate for the lack of valence electrons in the Ti4+ ions. Optical measurements show that BaCa2Ti2H14 is a band insulator with a wide band gap of 2.25 eV. Density functional theory calculations reveal that the top of the valence band is dominated by H-1s-derived states, as expected from the 9-fold coordination, which would present a playground for electronic properties such as high-Tc superconductivity when doped with hole carriers or under high pressure." @default.
• W3009794600 created "2020-03-13" @default.
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• W3009794600 date "2020-03-06" @default.
• W3009794600 modified "2023-10-02" @default.
• W3009794600 title "Titanium Hydride Complex BaCa₂Ti₂H₁₄ with 9-Fold Coordination" @default.
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• W3009794600 doi "https://doi.org/10.1021/acs.inorgchem.9b02810" @default.
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