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A Priori Prediction of Crystal Structures

Published online by Cambridge University Press:  15 February 2011

I. D. Brown
I. D. Brown*
Affiliation:
Brockhouse Institute for Materials Science, McMaster University, Hamilton, Ontario, CanadaL8S 4M1, idbrown@mcmaster.ca
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Abstract

The arrangement of atoms in a crystal is determined by two factors, the bonding preferences of individual atoms (giving rise to short range order), and the translational symmetry operations of the space group (giving rise to long range order). Chemical rules can be used to determine which atoms are bonded, and hence the maximum possible symmetry of the formula unit. Space group theory is then used to find the space groups that are compatible with this symmetry. In favourable cases, using the principle of maximum symmetry, the structure can be completely determined, but in all cases the analysis yields insights into the restrictions that determine what crystal structures might be possible.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 453: Symposium R – Solid State Chemistry of Inorganic Materials , 1996 , 185
Copyright
Copyright © Materials Research Society 1997

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References

REFERENCES

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