Modelling the NaPbM2F9 (M = Fe, V) Fluoride Glass Structures


Armel Le Bail
Laboratoire des Fluorures, Université du Maine, Avenue Olivier Messiaen, 72085 Le Mans cedex 9, France.


Abstract

Fluoride glasses with nominal composition NaPbM2F9 (M = Fe, V, assuming isomorphous replacement) have been structurally modelled through the simultaneous simulation of their neutron and X-ray diffraction patterns by Reverse Monte Carlo (RMC) and by a Rietveld for disordered materials (RDM) method. Models and methods are discussed and compared. Originality lies in the glass network expected to be based on interconnected [MF6] octahedra.

Introduction
Motivations and experimental
RMC modelling
RDM modelling
Solid state chemistry considerations
Comparing RMC and RDM methods
Conclusion
References
Supplementary material (data, VRML 3D views and PC softwares)


RMC Modelling Internet Conference 1997