Issue 33, 2018

Refinement of the crystal structure of Li4P2S6 using NMR crystallography

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

Supplementary files

Article information

Article type
Paper
Submitted
27 jun 2018
Accepted
06 aug 2018
First published
08 aug 2018

Dalton Trans., 2018,47, 11691-11695

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, 47, 11691 DOI: 10.1039/C8DT02619J

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