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Compounds with fluorite-type Bi2O2 layers display various properties due to stereoactive Bi-ions. Bi2O2-based oxyhalides are promising visible-light photocatalysts, where several strategies have been demonstrated to control the valence band maximum, while the conduction band minimum (CBM) is hardly changed. Here we show that the insertion of an MO2 slab (M = Y, La, Bi) into a Bi2O2 layer in Bi2MO4Cl allows bond breaking in the Bi?O network, resulting in chain-like structures with controlled CBMs. In Bi2YO4Cl having undistorted tetragonal Bi2MO4 layers, the interaction of Bi-6pz and O-2px,y orbitals controlling the CBM is prohibited by mirror symmetry at the Bi site, giving a CBM of ? 0.36 V. Removal of the mirror symmetry in monoclinically-distorted double-chained Bi2LaO4Cl and single-chained Bi2BiO4Cl, however, enables antibonding interaction and raises the CBMs to ?0.57 V and ? 0.94 V, respectively. Bi2YO4Cl exhibits superior photoconductivity and photocatalytic activity for water splitting. This study suggests a new strategy to manipulate Bi2O2-based layers toward desired photocatalysis and other functions.
Nakada, A.
, Kato, D.
, Takahira, H.
, Yabuuchi, M.
, Higashi, M.
, Suzuki, H.
, Kirsanova, M.
, Kakudou, N.
, Tassel, C.
, Yamamoto, T.
, Brown, C.
, Saeki, A.
, Abakumov, A.
, Kageyama, H.
and Abe, R.
(2021),
Conduction Band Control of Oxyhalides with a Triple-Fluorite Layer for Visible Light Photocatalysis, Journal of the American Chemical Society, [online], https://doi.org/10.1021/jacs.0c10288, https://tsapps.nist.gov/publication/get_pdf.cfm?pub_id=930641
(Accessed October 20, 2025)