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

Abstract

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.