title: Site discrimination in the crystalline borophosphate Na5B2P3O13 using advanced solid-state NMR techniques.
abstract: A comprehensive solid-state NMR investigation on crystalline Na(5)B(2)P(3)O(13) is presented. Triple-quantum magic angle spinning (TQMAS) and rotational echo double resonance (REDOR) studies are used for accurate determinations of the (11)B, (23)Na and (31)P interaction parameters. Based on these results and complementary quantum mechanical calculations, plausible site assignments can be derived. Generally, the results show that detailed, quantitative information about structures in borophosphate compounds can be obtained by investigating both the local site environments characterized by chemical shift and quadrupolar interaction parameters and the correlated dipolar interactions to atoms in the second coordination sphere.
authors.affiliation: Institut für Physikalische Chemie, Westfälische Wilhelms-Universität Münster, Corrensstrasse 30, D-48149 Münster, Germany.
authors.forename: Wenzel
authors.initials: W
authors.lastname: Strojek
authors.forename: Constanze Miriam
authors.initials: CM
authors.lastname: Fehse
authors.forename: Hellmut
authors.initials: H
authors.lastname: Eckert
authors.forename: Bastian
authors.initials: B
authors.lastname: Ewald
authors.forename: Rüdiger
authors.initials: R
authors.lastname: Kniep