Rational design of new inorganic compounds with the ZrSiCuAs structure type using 2D building blocks

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Abstract
We have used the concept of 2D building blocks and optimization methods to design (i.e., predict) the composition and the structure of four hypothetical compounds: BaFZnP, BaFZnSb, BaFMnP and SrFZnP. With a high temperature ceramic method and/or a metathesis reaction we have then succeeded to synthesize these compounds. The structure refinement from X-ray powder diffraction patterns have confirmed the structure predictions and showed their good accuracy. The structure of the four compounds (ZrSiCuAs type) results from the alternated stacking of fluorite [AeF] (Ae = Sr, Ba) and anti-fluorite [MPn] (M = Zn, Mn; Pn = P, Sb) 2D building blocks. As shown by band structure calculations these 2D blocks behave as a charge reservoir [AeF]+ and a charge acceptor [MPn]−. The charge transfer between these blocks insures the cohesion of the structure.