Playing the Quantum Chemical Slot Machine: An Exploration of ABX2 Compounds.

The structures and electronic properties of a number of real and hypothetical ABX2 compounds sharing (or evolving from) a single P4/mmm structural type are examined. These include the known CaCuO2 and SrFeO2 phases. A number of variations of Ihis P4/mmm ABX2 framework, some obvious, some exotic, all with a chemical motivation, were investigated: A = alkali metal, alkaline earth metal or La, B = Ti, Fe, Cu, or Pt, and X = C, O, S, C2, H2, or F. Careful attention was given to the d-orbital splitting patterns and magnetic states (ferromagnetic or antiferromagnetic) of these compounds, as well as their stability gauged by phonon dispersions and energetics. The most interesting as yet unmade compounds that emerged were (a) a carbide SrFe(C2)2, containing C2 units with a C-C distance 011.267 Å, (b) an AeTiO2 series, with Ti-Ti bonding, part σ, part π, luned by the Ae2+ cation size, and (c) NaPtF2, for which a second structure was found, containing a hexagonal layering of (PIF2) molecules. [ABSTRACT FROM AUTHOR]