Sc2(MoO4)3 and Sc2(WO 4)3: Halide flux growth of single crystals and 45Sc Solid-state NMR
Balamurugan S, Rodewald UC, Harmening T, Van Wüllen L, Mohr D, Eckert H, Pöttgen R
Research article (journal)Abstract
Single crystals of Sc2(TO4)3 with T = Mo and W were synthesized from Sc2O3, MoO3, and WO3 at 1223 K in NaCl / KCl as solvent. Both structures were refined from X-ray diffractometer data: Pbcn, a = 1325.1(1), b = 954.9(1), c = 964.4(1) pm, wR2 = 0.0425, 2097 F2, 79 variables for Sc2(MoO4)3 and a = 1332.9(9), b = 959.4(7), c = 967.9(2) pm, wR2 = 0.0384, 1971 F2, 79 variables for Sc2(WO4)3. The structures consist of a three-dimensional network of corner-sharing ScO6/2 octahedra and two crystallographically independent TO4/2 tetrahedra. 45Sc MAS NMR spectra show sharp single resonances in accordance with the crystallographic data. The quadrupolar interaction parameters obtained from a simulation of the full 45Sc MAS NMR spectra are found to be in good agreement with those obtained from DFT calculations of the electric field gradient.
Details about the publication
Authors from the University of Münster
| Eckert, Hellmut | Professorship of physical chemistry (Prof. Eckert) |
| Mohr, Daniel | Institute of Physical Chemistry |
| Pöttgen, Rainer | Professorship of Inorganic Chemistry (Prof. Pöttgen) |