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

Rebecca D. McAuliffe, Christopher A. Miller, Xiao Zhang, Benjamin S. Hulbert, Ashfia Huq, Clarina Dela Cruz, André Schleife, Daniel P. Shoemaker

Research output: Contribution to journalArticlepeer-review

5 Scopus citations

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.

Original languageEnglish
Pages (from-to)2914-2918
Number of pages5
JournalInorganic Chemistry
Volume56
Issue number5
DOIs
StatePublished - Mar 6 2017

Funding

We thank the Illinois Department of Materials Science and Engineering for financial support. Characterization was performed at the Frederick Seitz Materials Research Laboratory at the Univ. of Illinois. Neutron diffraction was performed at the Spallation Neutron Source and the High Flux Isotope Reactor, Department of Energy, Office of Science User Facilities operated by the Oak Ridge National Laboratory. Computational work was supported by the National Science Foundation under Grant No. DMR-1555153. This research is part of the Blue Waters sustained-petascale computing project, which is supported by the National Science Foundation (Award Nos. OCI-0725070 and ACI-1238993) and the state of Illinois. Blue Waters is a joint effort of the Univ. of Illinois at Urbana−Champaign and its National Center for Supercomputing Applications.

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