Single Crystals of EuScCuSe₃: Synthesis, Experimental and DFT Investigations.

ABSTRACT: EuScCuSe₃ was synthesized from the elements for the first time by the method of cesium-iodide flux. The crystal belongs to the orthorhombic system (Cmcm) with the unit cell parameters a = 3.9883(3) Å, b = 13.2776(9) Å, c = 10.1728(7) Å, V = 538.70(7) ų. Density functional (DFT) methods were used to study the crystal structure stability of EuScCuSe₃ in the experimentally obtained Cmcm and the previously proposed Pnma space groups. It was shown that analysis of elastic properties as Raman and infrared spectroscopy are powerless for this particular task. The instability of EuScCuSe₃ in space group Pnma space group is shown on the basis of phonon dispersion curve simulation. The EuScCuSe_3<

SUBMITTER: Grigoriev MV 

PROVIDER: S-EPMC9962736 | biostudies-literature | 2023 Feb

REPOSITORIES: biostudies-literature