A three-dimensional framework aluminophosphate (CH3NH3)+[Al3P3O13H]−

Chippindale, Ann M.; Powell, A.; Jones, R. H.; Thomas, John Meurig; Cheetham, A. K.; Huo, Qisheng; Xu, Ruren

doi:10.1107/s0108270194003537

Cited by 29 publications

(65 citation statements)

References 6 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…JDF-2 has the formula Al 3 P 3 O 12 (CH 3 NH 3 OH) (Chippindale et al, 1994;Gai-Boyes et al, 1992). Its structure comprises an AlPO 4 framework with the AEN topology, with HO À bridging Al1 and Al2 (which are, consequently, five-coordinate) and methylammonium (MAH + ) located within the twodimensional network of pores.…”

Section: Introductionmentioning

confidence: 99%

The ambient hydration of the aluminophosphate JDF-2 to AlPO-53(A): insights from NMR crystallography

et al. 2017

View full text Add to dashboard Cite

The aluminophosphate (AlPO) JDF-2 is prepared hydrothermally with methylammonium hydroxide (MAH·HO, MAH = CHNH), giving rise to a microporous AEN-type framework with occluded MAH cations and extra-framework (Al-bound) HO anions. Despite the presence of these species within its pores, JDF-2 can hydrate upon exposure to atmospheric moisture to give AlPO-53(A), an isostructural material whose crystal structure contains one molecule of HO per formula unit. This hydration can be reversed by mild heating (such as the frictional heating from magic angle spinning). Previous work has shown good agreement between the NMR parameters obtained experimentally and those calculated from the (optimized) crystal structure of JDF-2. However, several discrepancies are apparent between the experimental NMR parameters for AlPO-53(A) and those calculated from the (optimized) crystal structure (e.g. four C resonances are observed, rather than the expected two). The unexpected resonances appear and disappear reversibly with the respective addition and removal of HO, so clearly arise from AlPO-53(A). We investigate the ambient hydration of JDF-2 using quantitative P MAS NMR to follow the transformation over the course of ∼3 months. The structures of JDF-2 and AlPO-53(A) are also investigated using a combination of multinuclear solid-state NMR spectroscopy to characterize the samples, and first-principles density functional theory (DFT) calculations to evaluate a range of possible structural models in terms of calculated NMR parameters and energetics. The published structure of JDF-2 is shown to be a good representation of the dehydrated material, but modification of the published structure of AlPO-53(A) is required to provide calculated NMR parameters that are in better agreement with experiment. This modification includes reorientation of all the MAH cations and partial occupancy of the HO sites.

show abstract

Section: Introductionmentioning

confidence: 99%

The ambient hydration of the aluminophosphate JDF-2 to AlPO-53(A): insights from NMR crystallography

et al. 2017

View full text Add to dashboard Cite

show abstract

“…Since Bibby and Dale (1) prepared silica-sodalite in ethylene glycol or propanol solvent, several zeolites or aluminophosphate molecular sieves with known or novel structures (2)(3)(4)(5) have been synthesized in organic media, such as AlPO -5, AlPO -11 (2), and AlPO -17 (3), which have known structures, whereas JDF-2 (4) and JWD-12 (5) adopt novel structures. Structurally, most AlPO -n phases are exclusively composed of PO and AlO primary building units although a few contain AlO and AlO units.…”

Section: Introductionmentioning

confidence: 99%

Nonaqueous Synthesis and Characterization of a New 2-Dimensional Layered Aluminophosphate [Al3P4O16]3−· 3[CH3CH2NH3]+

Gao

Chen

et al. 1997

Journal of Solid State Chemistry

View full text Add to dashboard Cite

“…With this exception, the cell size of the optimised structures obtained using SEDC schemes do appear to be in better agreement with the diffraction measurements, and this is reflected in greater similarity between experimental and simulated diffraction patterns shown in Figure 3. 40 It is possible that the small contractions that appear to be observed in most cases could be the result of "overbinding",…”

mentioning

confidence: 99%

Calculating NMR parameters in aluminophosphates: evaluation of dispersion correction schemes

Sneddon

Dawson

Pickard³

et al. 2014

Phys. Chem. Chem. Phys.

View full text Add to dashboard Cite

Periodic density functional theory (DFT) calculations have recently emerged as a popular tool for assigning solid-state nuclear magnetic resonance (NMR) spectra.However, in order for the calculations to yield accurate results, accurate structural models are also required. In many cases the structural model (often derived from crystallographic diffraction) must be optimised (i.e., to an energy minimum) using DFT prior to the calculation of NMR parameters. However, DFT does not reproduce weak long-range "dispersion" interactions well, and optimisation using some functionals can expand the crystallographic unit cell, particularly when dispersion interactions are important in defining the structure. Recently, dispersion-corrected DFT (DFT-D) has been extended to periodic calculations, to compensate for these missing interactions. Here, we investigate whether dispersion corrections are important for aluminophosphate zeolites (AlPOs) by

show abstract

A three-dimensional framework aluminophosphate (CH3NH3)+[Al3P3O13H]−

Cited by 29 publications

References 6 publications

The ambient hydration of the aluminophosphate JDF-2 to AlPO-53(A): insights from NMR crystallography

The ambient hydration of the aluminophosphate JDF-2 to AlPO-53(A): insights from NMR crystallography

Nonaqueous Synthesis and Characterization of a New 2-Dimensional Layered Aluminophosphate [Al3P4O16]3−· 3[CH3CH2NH3]+

Calculating NMR parameters in aluminophosphates: evaluation of dispersion correction schemes

Contact Info

Product

Resources

About