ChemInform Abstract: Prediction and Synthesis of Strain Tolerant RbCuTe Crystals Based on Rotation of One‐Dimensional Nano Ribbons within a Three‐Dimensional Inorganic Network.

Abstract

Crystals of RbCuTe are synthesized by vacuum annealing of the elements (sealed silica tube, 650 C, 12 h). The new compound is characterized by single crystal XRD and DFT calculations. RbCuTe crystallizes with the MgSrSi-type structure in the space group Pnma. The structure consists of ribbons of copper and telluride atoms placed antipolar to one another throughout the lattice with rubidium atoms acting as a matrix. The CuTe nanoribbons can utilize their rotational degrees of freedom within the three-dimensional Rb-lattice to circumvent fast increase in stress as a result of strain that characterizes conventional solids. First-principles calculations show that the application of up to about 30% uniaxial strain on the ground-state structure of RbCuTe results in a buildup of internal stress not exceeding 0.5 GPa. -(VERMEER, M. J. D.; ZHANG, X.; TRIMARCHI, G.; DONAKOWSKI, M. D.; CHUPAS, P. J.; POEPPELMEIER, K. R.; ZUNGER*, A.; J. Am. Chem. Soc. 137 (2015) 35, 11383-11390, http://dx.doi.org/10.1021/jacs.5b06182 ; Inst. Renewable Sustainable Energy, Univ. Colo., Boulder, CO 80309, USA; Eng.) -W. Pewestorf 52-013