Integrating computational and experimental approaches to address stability and functionality has been successfully demonstrated in ternary materials and can be expanded to more complex systems, such as the anion-deficient, fluorite-related family that is particularly prominent in transparent conductors (TCs). We have demonstrated that binary cosubstitutions, for example Zn and Ge substitution into In2O3 (ZIGO), can produce never before observed fluorite and bixbyite related structure. The fluorite-related aristotype is a rich phase space for new structures, as the possible anion deficiencies produce a complex cation topological network, with varied local structures whose impact on TC properties is not well understood. Indeed, thus far, in fluorite-based materials only 6-coordinate cation sites have received any widespread attention in the TC field. We have taken the first steps in investigating the impact of alternative local structures on TC properties. Our initial investigations utilize Ga3-xIn5+xSn2O16 (0.3 ≤ x ≤ 1.6), which has its own complex local structures which span four differently coordinated sites. The combination of x-ray, neutron, and electron diffraction studies has allowed a deeper understanding of the optimal experimental synthetic conditions and properties.

Site identity and importance in fluorite-related transparent conductors

253rd National Meeting (2017)

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