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.


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.

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

RMC Modelling Internet Conference 1997