Modeling of a Cubic Antiferromagnetic Cuprate Super-Cage

Hans Hermann Otto

Materialwissenschaftliche Kristallographie, TU Clausthal, Clausthal-Zellerfeld, Germany.

DOI: 10.4236/wjcmp.2015.53018                

Abstract

Convex polyhedral cuprate clusters are being formed through lateral frustration when the a and c lattice parameters of the tetragonal ACuO₂ infinite layer structure will become identical by substitution of a large cation (A = Ba²⁺). However, the corner-shared CuO₂ plaquettes of the infinite network suffer a topotactic rearrangement forming edge-connected units, for instance Cu₁₈O₂₄ cages (polyhedron notation [4⁶4¹²3⁸]) with <90° ferromagnetic super-exchange interaction as found in cubic BaCuO2. Cage formation via a hypothetical tetragonal BaCuO₂ compound (space group P4/ nmm) will be discussed. The possibility to construct a cuprate super-cage with m3m symmetry (polyhedron notation [4⁶4¹²4²⁴3⁸]) is being reported. This super-cage still consists of edge-connected CuO₂ plaquettes when fully decorated with copper ions, but with different curvatures, arranged in circles of 9.39 ? of diameter with 139.2° Cu-O-Cu antiferromagnetic super-exchange interaction. On the one hand, the realization of such a quite stable cuprate super-cage as a candidate for high-T_c superconductivity depends on whether a template of suitable size such as the cation or C(CH₃)₄ enables its formation, and on the other hand the cage can further be stabilized by highly charged cations located along the [111] direction. Synthesis options will be proposed based on suggested cage formation pathways. An X-ray powder pattern was calculated for a less dense cluster structure of Im3m space group with a lattice parameter of a = 14.938 ? and two formula units of Cu₄₆O₅₁ to facilitate future identification. Characteristic X-ray scattering features as identification tool were obtained when the electron distribution of the hollow polyhedron was approximated with electron density in a spherical shell.

Keywords

Super-Cage, Convex Polyhedra, Cuprate, BaCuO₂, T-CuO, Superconductivity, Bond Strength, Frustration, X-Ray Pattern

Conflicts of Interest

The authors declare no conflicts of interest.

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