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• W2068761261 abstract "An algorithm is presented for solving the structures of silicate network materials such as zeolites or layered silicates from solid-state 29Si double-quantum NMR data for situations in which the crystallographic space group is not known. The algorithm is explained and illustrated in detail using a hypothetical two-dimensional network structure as a working example. The algorithm involves an atom-by-atom structure building process in which candidate partial structures are evaluated according to their agreement with SiOSi connectivity information, symmetry restraints, and fits to 29Si double quantum NMR curves followed by minimization of a cost function that incorporates connectivity, symmetry, and quality of fit to the double quantum curves. The two-dimensional network material is successfully reconstructed from hypothetical NMR data that can be reasonably expected to be obtained for real samples. This advance in “NMR crystallography” is expected to be important for structure determination of partially ordered silicate materials for which diffraction provides very limited structural information." @default.
• W2068761261 created "2016-06-24" @default.
• W2068761261 creator A5020431627 @default.
• W2068761261 date "2013-04-01" @default.
• W2068761261 modified "2023-10-16" @default.
• W2068761261 title "Structure solution of network materials by solid-state NMR without knowledge of the crystallographic space group" @default.
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• W2068761261 doi "https://doi.org/10.1016/j.ssnmr.2013.01.003" @default.
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