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Bond valence sum: a new soft chemical constraint for RMCProfile

Stefan T. Norberg (Institutionen för kemi- och bioteknik, Oorganisk miljökemi) ; Matthew Tucker ; Stephen Hull
Journal of Applied Crystallography (0021-8898). Vol. 42 (2009), 2, p. 179-184.
[Artikel, refereegranskad vetenskaplig]

The implementation of a new soft chemical constraint for the reverse Monte Carlo (RMC) program RMCProfile, 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 Zr2Y2O7 and the nonlinear optical material KTiOPO4.

Nyckelord: Reverse Monte Carlo, Bond Valence Sum Calculation, Pair Distribution Function, Powder Diffraction Data, Total Scattering, Refinement



Denna post skapades 2009-09-07. Senast ändrad 2009-10-09.
CPL Pubid: 97568

 

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Institutioner (Chalmers)

Institutionen för kemi- och bioteknik, Oorganisk miljökemi (2005-2014)

Ämnesområden

Oorganisk kemi

Chalmers infrastruktur