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Elucidation of correlated disorder in zeolite IM‐18
Author(s) -
Wang Xiaoge,
Shen Yihan,
Liu Rongli,
Liu Xiaolong,
Lin Cong,
Shi Dier,
Chen Yanping,
Liao Fuhui,
Lin Jianhua,
Sun Junliang
Publication year - 2019
Publication title -
acta crystallographica section b
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.604
H-Index - 33
ISSN - 2052-5206
DOI - 10.1107/s2052520619003172
Subject(s) - crystallite , zigzag , supercell , crystallography , materials science , diffraction , single crystal , scattering , chemistry , physics , mathematics , optics , geometry , thunderstorm , meteorology
Classical crystallography is based on the translational periodicity of crystals and the analysis of discrete Bragg reflections. However, it is inadequate for determining disordered structures, of which the diffuse scattering is vital to evaluate the disorder level. The correlated disorder of IM‐18 presents as zigzag chains arranged in translational periodicity and the double four‐ring units randomly distributed along two dimensions. Supercell models regulated by multiple probabilities were systematically built to simulate the single‐crystal and powder X‐ray diffraction patterns in order to ascertain the specific disorder configuration in the single‐crystal or polycrystalline samples of IM‐18. The presence of defects in the polycrystalline sample was proved by combining 29 Si magic angle spinning (MAS) NMR and 1 H– 1 H double quantum MAS NMR spectra, and was quantitatively explored by the simulation method. The method could also elucidate other disordered structures in polycrystalline or single‐crystal samples, despite the presence of defects or multidimensional disorder.