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We unveil the structure and investigate the visible light water-splitting of the photocatalyst α-LaOInS 2 , the second polymorph in this composition. This remarkable oxysulfide exhibits rare mixed anion InS 5 O octahedra leading to both O-2p and S-3p hybridized with indium states in the vicinity of the Fermi level. Ab initio structure prediction shows the stability of such heteroleptic environments and points to other hypothetical polymorphs.

Structure of the water-splitting photocatalyst oxysulfide α-LaOInS2 and ab initio prediction of new polymorphs

Structure of the water-splitting photocatalyst oxysulfide α-LaOInS₂ and ab initio prediction of new polymorphs