Discovery of a Rare-Earth-Free Oxide-Ion Conductor Ca3Ga4O9 by Screening through Bond Valence-Based Energy Calculations, Synthesis, and Characterization of Structural and Transport Properties

2019 ◽  
Vol 58 (14) ◽  
pp. 9460-9468 ◽  
Author(s):  
Yuta Yasui ◽  
Eiki Niwa ◽  
Masahiro Matsui ◽  
Kotaro Fujii ◽  
Masatomo Yashima
Keyword(s):  
Rare Earth ◽  
Transport Properties ◽  
Bond Valence ◽  
Synthesis And Characterization ◽  
Ion Conductor ◽  
Energy Calculations ◽  
Oxide Ion Conductor ◽  
Oxide Ion

Bond valence sum: a new soft chemical constraint forRMCProfile

2009 ◽  
Vol 42 (2) ◽  
pp. 179-184 ◽  
Author(s):  
Stefan T. Norberg ◽  
Matthew G. Tucker ◽  
Stephen Hull
Keyword(s):  
Neutron Scattering ◽  
Bond Valence ◽  
Scattering Data ◽  
Chemical Information ◽  
Ion Conductor ◽  
Oxide Ion Conductor ◽  
Fitting Procedure ◽  
Bond Valence Sum ◽  
Scattering Lengths ◽  
Oxide Ion

The implementation of a new soft chemical constraint for the reverse Monte Carlo (RMC) programRMCProfile, based on bond valence sum (BVS) calculations, is described and its advantages for the analysis of `total scattering' diffraction data collected from disordered crystalline systems discussed. The inclusion of the BVS formalism proves particularly valuable in the early stages of the RMC fitting procedure, by avoiding the formation of regions containing chemically unreasonable local configurations which can become frozen in. Furthermore, this approach provides the fitting procedure with additional chemical information to differentiate between cation species that share the same crystallographic sites within the averaged unit cell and possess similar neutron scattering lengths. These issues are illustrated using total neutron scattering data collected at room temperature on the oxide-ion conductor Zr2Y2O7and the nonlinear optical material KTiOPO4.

Activities of rare-earth-containing oxides as electrodes for oxide ion conductor

1993 ◽  
Vol 193 (1-2) ◽  
pp. 59-61 ◽  
Author(s):  
Koichi Eguchi ◽  
Takanori Inoue ◽  
Toshihiko Setoguchi ◽  
Hiromichi Arai
Keyword(s):  
Rare Earth ◽  
Ion Conductor ◽  
Oxide Ion Conductor ◽  
Oxide Ion
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