A new family of anti-perovskite oxyhydrides with tetrahedral GaO4 polyanions

Penulis: Ayu, Nur Ika PujiTakeiri, FumitakaOgawa, TakafumiKuwabara, AkihideHagihala, Masato
Informasi
JurnalDalton Transactions
PenerbitRoyal Society of Chemistry
Volume & EdisiVol. 52,Edisi 42
Halaman15420 - 15425
Tahun Publikasi2023
ISSN14779226
Jenis SumberScopus
Abstrak
New solid compounds A3−xGaO4H1−y (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. © 2023 The Royal Society of Chemistry.
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