Ayu Nur Ika Puji, Takeiri Fumitaka, Ogawa Takafumi, Kuwabara Akihide, Hagihala Masato, Saito Takashi, Kamiyama Takashi, Kobayashi Genki
Neutron Science Laboratory (KENS), Institute of Materials Structure Science, High Energy Accelerator Research Organization (KEK), 203-1 Shirakata, Tokai, Ibaraki 319-1106, Japan.
SOKENDAI (The Graduate University for Advanced Studies), Shonan Village, Hayama, Kanagawa 240-0193, Japan.
Dalton Trans. 2023 Oct 31;52(42):15420-15425. doi: 10.1039/d3dt01555f.
New solid compounds AGaOH (A = Sr, Ba; ∼0.15, ∼0.3), which are the first oxyhydrides containing gallium ions, have been synthesized by high-pressure synthesis. Powder X-ray and neutron diffraction experiments revealed that the series adopts an anti-perovskite structure consisting of hydride-anion-centered HA octahedra with tetrahedral GaO polyanions, wherein the A- and H-sites show partial defect. Formation energy calculations from the raw materials support that stoichiometric BaGaOH is thermodynamically stable with a wide band gap. Annealing the A = Ba powder under flowing Ar and O gas suggests topochemical H desorption and O/H exchange reactions, respectively.
