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Refinement of the crystal structure of Li4P2S6 using NMR crystallography

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Abstract

The structure of Li4P2S6 was solved, based on a combination of X-ray powder diffraction data, quantum chemical calculations and solid state nuclear magnetic resonance (NMR). Two-dimensional 31P single quantum/double quantum correlation spectra yielded important constraints regarding the space group symmetry allowing the crystal structure to be solved by the Rietveld method. Li4P2S6 crystallizes in a trigonal space group with a = 10.51452(6) Å; c = 6.59149(8) Å. The structure contains two distinct P2S64− ions in a 2 : 1 ratio: in the first one the two P atoms of the hexahypothiophosphate unit are crystallographically distinct, whereas in the second one they are crystallographically identical.

Graphical abstract: Refinement of the crystal structure of Li4P2S6 using NMR crystallography

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Publication details

The article was received on 27 Jun 2018, accepted on 06 Aug 2018 and first published on 08 Aug 2018


Article type: Paper
DOI: 10.1039/C8DT02619J
Citation: Dalton Trans., 2018, Advance Article
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    Refinement of the crystal structure of Li4P2S6 using NMR crystallography

    S. Neuberger, S. P. Culver, H. Eckert, W. G. Zeier and J. Schmedt auf der Günne, Dalton Trans., 2018, Advance Article , DOI: 10.1039/C8DT02619J

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