Structural, Electronic, and Optical Properties of K2Sn3O7 with an Offset Hollandite Structure

Abstract

We present the compound K2Sn3O7, a Sn4+-containing oxide with a unique structure type among oxides. The compound is orthorhombic and reminiscent of an offset hollandite, where open channels hold a row of four K+ per channel per cell. UV–visible spectroscopy indicates a wide band gap semiconductor, which is confirmed by first-principles electronic-structure calculations of band structures, densities of states, and optical properties. The continued discovery of new structure types in ternary tin oxides should remain a priority for the identification of prospective ion conductors and transparent conducting compounds.