The art and science of crystal chemistry lies in the interpretation of three-dimensional electron and nuclear density data from diffraction experiments in terms of interatomic bonding and forces. With the exception of meticulous high-resolution studies (e.g. Downs 1983, Downs et al. 1985, Zuo et al. 1999), these density data reveal little more than the possible atomic species and their distributions within the unit cell. Other parameterizations of crystal structures, including atomic radii, bond distances, packing indices, polyhedral representations, and distortion indices, are model-dependent. These secondary parameters have proven essential to understanding structural systematics, but they are all...

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