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Gunther Brunklaus, Jerry C. C. Chan, Hellmut Eckert

Solid State NMR Connectivity Studies in Dipolarly Coupled Inorganic Networks: Site Assignments in the Solid Electrolyte Material (CuI)₈P₁₂

The local structure of the fast solid ion conductor Cu₂P₃I₂ = (CuI)₈P₁₂ is investigated using one- and two-dimensional ³¹P and ⁶⁵Cu magic-angle spinning NMR techniques. Peak assignments are proposed on the basis of anisotropic and isotropic spin-spin interactions recovered via radio frequency driven dipolar recoupling (RFDR) and total through bond correlation spectroscopy (TOBSY) methods. Especially the previously proposed R30₆¹⁴ pulse symmetry (R-TOBSY), which exploits scalar spin-spin interactions for coherence transfer, offers outstanding spectral selectivity with respect to ¹J coupling. Using sufficiently short mixing times it is thus possible to correlate selectively those ³¹P spins that are directly bonded, thereby providing detailed insights into phosphorus-phosphorus connectivities in the network. The final assignment of the nine resolved ³¹P resonances to the twelve crystallographically distinct phosphorus sites suggests a significant relationship between ³¹P chemical shifts and the detailed pyramidal P(P_1/3)₃ bonding geometry.

Zeitschrift für Physikalische Chemie, Oldenbourg Wissenschaftsverlag

Print ISSN: 0942-9352
Volume: 217, 12/2003
Pages: 1627

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