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

Nur Ika Puji Ayu; Fumitaka Takeiri; Takafumi Ogawa; Akihide Kuwabara; Masato Hagihala; Takashi Saito; Takashi Kamiyama; Genki Kobayashi

doi:10.1039/D3DT01555F

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

Nur Ika Puji Ayu,^ab Fumitaka Takeiri,

*^bcde Takafumi Ogawa,

^f Akihide Kuwabara,

^f Masato Hagihala,

^ab Takashi Saito,

^ab Takashi Kamiyama

^abgh and Genki Kobayashi

*^bce

Author affiliations

* Corresponding authors

^a Neutron Science Laboratory (KENS), Institute of Materials Structure Science, High Energy Accelerator Research Organization (KEK), 203-1 Shirakata, Tokai, Ibaraki 319-1106, Japan

^b SOKENDAI (The Graduate University for Advanced Studies), Shonan Village, Hayama, Kanagawa 240-0193, Japan

^c Department of Materials Molecular Science, Institute for Molecular Science, 38 Nishigonaka, Myodaiji, Okazaki, Aichi 444-8585, Japan

^d PRESTO, Japan Science and Technology Agency (JST), Kawaguchi, Saitama 332-0012, Japan

^e Solid State Chemistry Laboratory, Cluster for Pioneering Research (CPR), RIKEN, Wako 351-0198, Japan
E-mail: fumitaka.takeiri@riken.jp, genki.kobayashi@riken.jp

^f Nanostructures Research Laboratory, Japan Fine Ceramics Center, 2-4-1 Mutsuno, Atsuta-ku, Nagoya 456-8587, Japan

^g Institute of High Energy Physics, Chinese Academy of Sciences, Beijing, China

^h China Spallation Neutron Source Science Center, Dongguan, China

Abstract

New solid compounds A_3−xGaO₄H_1−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.

This article is part of the themed collection: New Talent: Asia Pacific

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Article information

DOI: https://doi.org/10.1039/D3DT01555F
Article type: Paper
Submitted: 23 5 2023
Accepted: 10 6 2023
First published: 13 6 2023

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Dalton Trans., 2023,52, 15420-15425

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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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