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Brouwer, D. H., Cadars, S., Hotke, K., Van Huizen, J. & Van Huizen, N. (2017) Structure determination of a partially ordered layered silicate material with an NMR crystallography approach. Acta Crystallogr. Sect. C-Struct. Chem. 73 184–190. 
Added by: Richard Baschera (2017-04-28 13:01:15)   Last edited by: Richard Baschera (2017-04-28 13:15:06)
Type de référence: Article
DOI: 10.1107/S2053229616019550
Numéro d'identification (ISBN etc.): 2053-2296
Clé BibTeX: Brouwer2017
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Mots-clés: ab-initio, computational chemistry, disorder, disordered materials, frameworks, layered silicates, NMR crystallography, powder X-ray diffraction, sequence, solid-state NMR
Créateurs: Brouwer, Cadars, Hotke, Van Huizen, Van Huizen
Collection: Acta Crystallogr. Sect. C-Struct. Chem.
Consultations : 2/652
Indice de consultation : 4%
Indice de popularité : 1%
Structure determination of layered materials can present challenges for conventional diffraction methods due to the fact that such materials often lack full three-dimensional periodicity since adjacent layers may not stack in an orderly and regular fashion. In such cases, NMR crystallography strategies involving a combination of solid-state NMR spectroscopy, powder X-ray diffraction, and computational chemistry methods can often reveal structural details that cannot be acquired from diffraction alone. We present here the structure determination of a surfactant-templated layered silicate material that lacks full three-dimensional crystallinity using such an NMR crystallography approach. Through a combination of powder X-ray diffraction and advanced 29 Si solid-state NMR spectroscopy, it is revealed that the structure of the silicate layer of this layered silicate material templated with cetyltrimethylammonium surfactant cations is isostructural with the silicate layer of a previously reported material referred to as ilerite, octosilicate, or RUB-18. High-field H-1 NMR spectroscopy reveals differences between the materials in terms of the ordering of silanol groups on the surfaces of the layers, as well as the contents of the inter-layer space.
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