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

Chem Commun (Camb). 2020 Feb 7;56(11):1645-1648. doi: 10.1039/c9cc09797j. Epub 2020 Jan 15.

Abstract

We unveil the structure and investigate the visible light water-splitting of the photocatalyst α-LaOInS2, the second polymorph in this composition. This remarkable oxysulfide exhibits rare mixed anion InS5O 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.