Synthesis and crystallographic characterization of Cu[SeCN]

Copper(I)seleonocyante, Cu[SeCN], is known as a hole-transport layer (THL) material and finds application in transistors and organic light-emitting diodes. Previous works also include a prediction of the crystal structure of Cu[SeCN] by density functional theory analysis. Presumably, as-synthesized Cu[SeCN] forms its alpha-modification and, if deposited as a layer, it forms its beta-modification. However, these statements are based only on the qualitative comparison of the collected and predicted diffraction patterns. Here, we present the complete structural refinement of the crystal structure of alpha-Cu[SeCN] from powder X-ray diffraction data. alpha-Cu[SeCN] crystallizes in the alpha-Cu[SCN] type in the orthorhombic space group Pbca (& numero; 61) with lattice parameters a = 7.6625(1), b = 6.9628(1), c = 11.2821(2) & Aring;, V = 601.93(1) & Aring;3, and 8 formula units in the unit cell. Moreover, we report on the vibrational (IR/Raman) spectroscopy corroborated by structure optimization and simulation of the spectra by DFT methods, as well as thermal analysis on the basis of differential scanning calorimetry and variable-temperature powder X-ray diffraction.