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Sc5Pd4Si6 – Crystal structure and 29Si / 45Sc solid state MAS NMR spectroscopic investigations


The silicide Sc5Pd4Si6 was synthesized from the elements by arc-melting. Its structure was refined from single crystal X-ray diffractometer data: Immm, Li5Cu3.75P6 type, a = 397.12(6), b = 945.4(1), c = 1314.4(2) pm, wR2 = 0.0245, 578 F2 values and 29 parameters. The palladium atoms have slightly distorted tetrahedral silicon coordination and a condensation of these PdSi4 tetrahedra leads to a two-dimensional substructure which is condensed via Si2 pairs (234 pm Si–Si), forming the [Pd4Si6]– polyanionic network. The Sc5Pd4Si6 structure contains three crystallographically independent scandium sites with coordinations Sc1@Pd4Si8Sc6, Sc2@Pd6Si6Sc3 and Sc3@Pd4Si6Sc4. Sc5Pd4Si6 is a Pauli paramagnet with a low susceptibility of 2.9(5)  10–5 emu mol–1 at room temperature. The 29Si MAS-NMR spectrum confirms the presence of two crystallographically distinct sites in a 2:1 ratio. Likewise, the three crystallographic scandium sites are well-differentiated by three 45Sc MAS NMR signals in the expected 2:2:1 ratio. Unambiguous assignments could be made based on the comparison of the nuclear electric quadrupolar coupling parameters with predicted values from WIEN2k calculations.

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Publication details

The article was received on 22 May 2018, accepted on 01 Aug 2018 and first published on 01 Aug 2018

Article type: Paper
DOI: 10.1039/C8DT02083C
Citation: Dalton Trans., 2018, Accepted Manuscript
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    Sc5Pd4Si6 – Crystal structure and 29Si / 45Sc solid state MAS NMR spectroscopic investigations

    R. Pöttgen, H. Eckert, C. Doerenkamp, S. Haverkamp, L. Schubert and L. Heletta, Dalton Trans., 2018, Accepted Manuscript , DOI: 10.1039/C8DT02083C

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