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Z. Naturforsch. 2014,
69b, 17 – 24
doi:10.5560/ZNB.2014-3220
Single-Crystal Structures and Vibrational Spectra of Li[SCN] and Li[SCN] · 2 H2O
1 Baker Laboratory, Department of Chemistry and Chemical Biology, Cornell University, Ithaca, NY 14853-1301, U. S. A.
2 Max-Planck-Institut für Festkörperforschung, Heisenbergstraße 1, D-70569 Stuttgart, Germany
3 Institut für Anorganische Chemie, Universität Stuttgart, Pfaffenwaldring 55, D-70569 Stuttgart, Germany
Reprint requests to Dr. Olaf Reckeweg. Fax: +1-607-255-4137. E-mail:
olaf.reykjavik@gmx.de
Received July 23, 2013 / published online December 30, 2013
The crystal structure of Li[SCN] · 2 H2O has been determined by single-crystal X-ray diffraction on commercially available material. Crystals of this compound are colorless, transparent and hygroscopic. Li[SCN] · 2H2O adopts the orthorhombic space group Pnma with the cell parameters a = 572.1(3), b = 809.3(4) and c = 966.9(4) pm and Z = 4. Li[SCN] was obtained by dehydration of the afore-mentioned dihydrate and also crystallizes orthorhombically in Pnma with the lattice parameters a = 1215.1(3), b = 373.6(1) and c = 529.9(2) pm (Z = 4). Both compounds contain Li+ cations in
sixfold coordination. Four water molecules and two nitrogen-attached thiocyanate anions [SCN]− arrange as trans-octahedra [Li(OH2)4(NCS)2]− in the case of Li[SCN] · 2 H2O. Anhydrous Li[SCN] displays fac-octahedra [Li(NCS)3(SCN)3]5− with six thiocyanate anions grafting via both nitrogen and sulfur atoms, three each. Infrared and Raman spectra of both compounds were recorded and a DSC/TG measurement was performed on Li[SCN] · 2 H2O.
Key words: Lithium, [SCN]− Anion, Thiocyanates, DSC/TG Measurements, Vibrational Spectra