> Is anyone aware of papers or published results which use Rigid-body > constraints of GSAS to refine the structures of perovskites (or any 3D > network structures)?
not using Rietveld/GSAS, but see the work of Tucker, Keen, Dove. THey have implemented Dove's Rigid Unit Mode analysis in a Monte Carlo code to study silicas but its precise strength is that it handles the structure as a network of corner-shared rigid tetrahedra with low energy rotational modes and it conserves the network. It works on crystalline or amorphous networks and will generically work for octahedra too though I don't know if that is implemented or not.
to get started try:
Dove MT, Trachenko KO, Tucker MG, et al.
Rigid unit modes in framework structures: Theory, experiment and applications
REVIEWS IN MINERALOGY & GEOCHEMISTRY 39: 1-33 2000
8. Tucker MG, Squires MP, Dove MT, et al.
Dynamic structural disorder in cristobalite: neutron total scattering measurement and reverse Monte Carlo modelling
JOURNAL OF PHYSICS-CONDENSED MATTER 13 (3): 403-423 JAN 22 2001
9. Tucker MG, Dove MT, Keen DA
Simultaneous analysis of changes in long-range and short-range structural order at the displacive phase transition in quartz
JOURNAL OF PHYSICS-CONDENSED MATTER 12 (48): L723-L730 DEC 4 2000
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-- Prof. Simon Billinge Department of Physics and Astronomy 4268 Biomed. Phys. Sciences Building Michigan State University East Lansing, MI 48824 tel: +1-517-355-9200 x2202 fax: +1-517-353-4500 email: [EMAIL PROTECTED] home: http://www.totalscattering.org/
