A new structure family of oxide-ion conductors Ca0.8Y2.4Sn0.8O6 discovered by a combined technique of the bond-valence method and experiments. Issue 22 (23rd May 2018)

• Record Type: Journal Article
• Authors: Inoue, Ryota; Fujii, Kotaro; Shiraiwa, Masahiro; Niwa, Eiki; Yashima, Masatomo
• Is Part Of: Dalton transactions. Volume 47:Issue 22(2018)
• Page Start: 7515
• Page End: 7521
• Publication Date: 2018-05-23
• Subjects: Chemistry, Inorganic -- Periodicals; Chemistry, Physical and theoretical -- Periodicals; Chemistry, Inorganic -- Periodicals; 546.05
• DOI: 10.1039/c8dt01024b
• Languages: English
• ISSNs: 1477-9226

Abstract

Abstract : Mg3 TeO6 -type Ca0.8 Y2.4 Sn0.8 O6 was found as a new structure family of oxide-ion conductors by BVE calculations followed by experiments. Abstract : Mg3 TeO6 -type Ca0.8 Y2.4 Sn0.8 O6 has been found as a new structure family of oxide-ion conductors. From bond-valence-based energy (BVE) calculations for 147 compositions, which contain tin (Sn) as an essential element, Mg3 TeO6 -type Ca0.8 Y2.4 Sn0.8 O6 was found to have a low energy barrier for oxide-ion migration. Ca0.8 Y2.4 Sn0.8 O6 was synthesized by the solid-state reaction, and its electrical conductivity and crystal structure were investigated. The total electrical conductivity at various partial oxygen pressures and band gap estimated from the UV-vis spectrum suggested that Ca0.8 Y2.4 Sn0.8 O6 is a pure oxide-ion conductor. The activation energy for the oxide-ion conductivity of Ca0.8 Y2.4 Sn0.8 O6 was 1.39(4) eV. Synchrotron X-ray powder diffraction data of Ca0.8 Y2.4 Sn0.8 O6 at 300 and 1273 K were successfully analyzed with the Mg3 TeO6 -type structure. The BVE calculation using the refined crystal structure of Ca0.8 Y2.4 Sn0.8 O6 at 1273 K strongly suggested three dimensional oxide-ion diffusion.