Very basic xtallography questions

gmol at my-deja.com gmol at my-deja.com
Sat Jan 8 14:25:15 EST 2000


Hi all,
I am a humble programmer with a chemistry background who has gotten
stuck into a crystallography project (something I know very little
about).  I have found a couple of really good on-line sites like Bob's
Rock Shop that explains basics very well, but I am having trouble with a
couple of concepts (I am going to mix them in with my questions, which I
know may be have catagoreical mistakes)

1) To artifically "build" a crystal, all you need is the unit cell and
space group (right?). Is there anyway you can determine the crystal
faces (that is what atoms sit in a face) given the unit cell and
symmetry group?

2)Is there any easy way to determine cleavage planes given an arbitrary
sized crystal (that is data structure that containes the poisions of all
the atoms), or is it "hard"  (you have to do some sort of brute force
search of all the bonds and see if you can find planes of weakness by
summing bond energies in a given plane and checking against a threshold
value...)


Feel free to point me somewhere (and please be kind in the response, I
don't claim to know anything about the subject, but we get stuck in
unfavourable situations sometimes..).  It would be nice if I could be
pointed to some xtallography programs that do things liek build up a
crystal (I haerd of Crystal Builder for Mac, is this any good?)..

-Many Thanks, and please email too if possible


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