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Updated: Jul 25, 2025

Author Spotlight: Accelerating Discovery in Microporous Material Chemistry
Published on: October 6, 2023
A new family of anti-perovskite oxyhydrides with tetrahedral GaO4 polyanions
Nur Ika Puji Ayu1,2, Fumitaka Takeiri2,3,4,5, Takafumi Ogawa6
1Neutron Science Laboratory (KENS), Institute of Materials Structure Science, High Energy Accelerator Research Organization (KEK), 203-1 Shirakata, Tokai, Ibaraki 319-1106, Japan.
Abstract:
New solid compounds A3-GaO4H1- (A = Sr, Ba; x ∼0.15, y ∼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 HA6 octahedra with tetrahedral GaO4 polyanions, wherein the A- and H-sites show partial defect. Formation energy calculations from the raw materials support that stoichiometric Ba3GaO4H is thermodynamically stable with a wide band gap. Annealing the A = Ba powder under flowing Ar and O2 gas suggests topochemical H- desorption and O2-/H- exchange reactions, respectively.
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