Mineral structure representation and WWW lecture notes

Alan Hewat, ILL Grenoble ( (no email) )
Thu, 14 May 1998 16:54:46 +0200

I have come across a very nice WWW lecture on high pressure
mineral structures, many obtained by powder diffraction on:
http://www.gl.ciw.edu/~finger/kiel.html by Larry Finger.

In particular, his 3D VRML representation of "fingerite"
Cu11O2(VO4)6 inspired me to make it easier to change the
colour of co-ordination polyhedrae to reflect valence state
and/or co-ordination in our own VRML generator used in
ICSD for WWW (http://www.ill.fr/dif/icsd ).

For example, if you search for V6O13 you can now set the three
different V co-ordination polyhedrae to (r,g,b) green, yellow
and red with instructions V1-O 0,1,0 V2-O 1,1,0 V3-O 1,0,0
This was always possible, but more difficult.

Change the maximum bond length to 2.2 instead of 2.8 to
understand more about V co-ordination in the V6O13 structure.
Unfortunately "fingerite" is not in the 4% demo database available
from outside ILL/ESRF, but 16 other Finger structures and are.

Alan Hewat, ILL Grenoble, FRANCE <hewat@ill.fr> tel (33) 4.76.20.72.13
ftp://ftp.ill.fr/pub/dif fax (33) 4.76.48.39.06 http://www.ill.fr/dif/