Molecular crystal global phase diagrams. II. Reference lattices

Abstract

In the first part of this series [Keith et al. (2004). Cryst. Growth Des. 4, 1009-1012; Mettes et al. (2004). Acta Cryst. A60, 621-636], a method was developed for constructing global phase diagrams (GPDs) for molecular crystals in which crystal structure is presented as a function of intermolecular potential parameters. In that work, a face-centered-cubic center-of-mass lattice was arbitrarily adopted as a reference state. In part two of the series, experimental crystal structures composed of tetrahedral point group molecules are classified to determine what fraction of structures are amenable to inclusion in the GPDs and the number of reference lattices necessary to span the observed structures. It is found that 60% of crystal structures composed of molecules with T_d point-group symmetry are amenable and that eight reference lattices are sufficient to span the observed structures. Similar results are expected for other cubic point groups.

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