Issue 42, 2023

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

Abstract

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.

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

Supplementary files

Article information

Article type
Paper
Submitted
23 5 2023
Accepted
10 6 2023
First published
13 6 2023

Dalton Trans., 2023,52, 15420-15425

Author version available

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

N. I. P. Ayu, F. Takeiri, T. Ogawa, A. Kuwabara, M. Hagihala, T. Saito, T. Kamiyama and G. Kobayashi, Dalton Trans., 2023, 52, 15420 DOI: 10.1039/D3DT01555F

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