Site Dependency of the High Conductivity of Ga2In6Sn2O16: The Role of the 7-Coordinate Site

Karl Rickert, Ashfia Huq, Saul H. Lapidus, Allison Wustrow, Donald E. Ellis, Kenneth R. Poeppelmeier*

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

5 Scopus citations


The 6-coordinated cation site is the fundamental building block of the most effective transparent conducting oxides. Ga2In6Sn2O16, however, maintains 4-, 6-, 7-, and 8-coordinated cation sites and still exhibits desirable transparency and high conductivity. To investigate the potential impact of these alternative sites, we partially replace the Sn in Ga2In6Sn2O16 with Ti, Zr, or Hf and use a combined approach of density functional theory-based calculations, X-ray diffraction, and neutron diffraction to establish that the substitution occurs preferentially on the 7-coordinate site. In contrast to Sn, the empty d orbitals of Ti, Zr, and Hf promote spd covalency with the surrounding oxygen, which decreases the conductivity. Pairing the substitutional site preference with the magnitude of this decrease demonstrates that the 7-coordinate site is the major contributor to conductivity. The optical band gaps, in contrast, are shown to be site-independent and composition-dependent. After all 7-coordinate Sn has been replaced, the continued substitution of Sn results in the formation of a 7-coordinate In antisite or replacement of 6-coordinate Sn, depending on the identity of the d0 substitute.

Original languageEnglish (US)
Pages (from-to)8084-8093
Number of pages10
JournalChemistry of Materials
Issue number23
StatePublished - Nov 11 2015

ASJC Scopus subject areas

  • General Chemistry
  • General Chemical Engineering
  • Materials Chemistry


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