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NMR Characterization and Rietveld Refinement of the Structure of Rehydrated AlPO4-34

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2000
Authors
Tuel, Alain
Caldarelli, Stefano
Meden, Anton
McCusker, Lynne B.
Baerlocher, Christian Baerlocher
Ristic, Alenka
Rajić, Nevenka
Mali, Gregor
Kaučič, Venčeslav
Article (Published version)
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Abstract
The triclinic form of AlPO4-34, a microporous aluminophosphate with the chabazite (CHA) topology, adopts a rhombohedral symmetry upon calcination. The framework structure of this phase remains intact under ambient conditions, but it distorts dramatically, though reversibly, in the presence of water. Following these structural changes in situ by X-ray diffraction revealed that there are actually two stable rehydrated phases, which differ from each other by one water molecule in the channel. Both of these phases have triclinic unit cells that are closely related to that of the calcined rhombohedral phase. The structure of the low-temperature (10 °C), fully rehydrated phase (phase B) was elucidated by combining high-resolution synchrotron powder diffraction with solid-state NMR techniques. Coordination of three of the six Al atoms to water molecules causes the deformation of the framework and the reduction of the symmetry. Rietveld refinement of the structure of phase B in the triclinic s...pace group P1 (a = 9.026, b = 9.338, c = 9.508 Å, α = 95.1°, β = 104.1°, and γ = 96.6°) converged with RF = 0.079 and RWP = 0.176 (Rexp = 0.087). Framework connectivities derived from the structure were used to assign 31P NMR lines as well as part of the 27Al NMR signal.

Source:
The Journal of Physical Chemistry B, 2000, 104, 5697-5705
Publisher:
  • American Chemical Society
Funding / projects:
  • Ministry of Science and Technology of the Republic of Slovenia
  • Swiss National Science Foundation

DOI: 10.1021/jp000455a

ISSN: 1520-6106

Scopus: 2-s2.0-0033683436
[ Google Scholar ]
86
URI
http://TechnoRep.tmf.bg.ac.rs/handle/123456789/6400
Collections
  • Radovi istraživača / Researchers’ publications (TMF)
Institution/Community
Tehnološko-metalurški fakultet
TY  - JOUR
AU  - Tuel, Alain
AU  - Caldarelli, Stefano
AU  - Meden, Anton
AU  - McCusker, Lynne B.
AU  - Baerlocher, Christian Baerlocher
AU  - Ristic, Alenka
AU  - Rajić, Nevenka
AU  - Mali, Gregor
AU  - Kaučič, Venčeslav
PY  - 2000
UR  - http://TechnoRep.tmf.bg.ac.rs/handle/123456789/6400
AB  - The triclinic form of AlPO4-34, a microporous aluminophosphate with the chabazite (CHA) topology, adopts a rhombohedral symmetry upon calcination. The framework structure of this phase remains intact under ambient conditions, but it distorts dramatically, though reversibly, in the presence of water. Following these structural changes in situ by X-ray diffraction revealed that there are actually two stable rehydrated phases, which differ from each other by one water molecule in the channel. Both of these phases have triclinic unit cells that are closely related to that of the calcined rhombohedral phase. The structure of the low-temperature (10 °C), fully rehydrated phase (phase B) was elucidated by combining high-resolution synchrotron powder diffraction with solid-state NMR techniques. Coordination of three of the six Al atoms to water molecules causes the deformation of the framework and the reduction of the symmetry. Rietveld refinement of the structure of phase B in the triclinic space group P1 (a = 9.026, b = 9.338, c = 9.508 Å, α = 95.1°, β = 104.1°, and γ = 96.6°) converged with RF = 0.079 and RWP = 0.176 (Rexp = 0.087). Framework connectivities derived from the structure were used to assign 31P NMR lines as well as part of the 27Al NMR signal.
PB  - American Chemical Society
T2  - The Journal of Physical Chemistry B
T1  - NMR Characterization and Rietveld Refinement of the Structure of Rehydrated AlPO4-34
EP  - 5705
SP  - 5697
VL  - 104
DO  - 10.1021/jp000455a
ER  - 
@article{
author = "Tuel, Alain and Caldarelli, Stefano and Meden, Anton and McCusker, Lynne B. and Baerlocher, Christian Baerlocher and Ristic, Alenka and Rajić, Nevenka and Mali, Gregor and Kaučič, Venčeslav",
year = "2000",
abstract = "The triclinic form of AlPO4-34, a microporous aluminophosphate with the chabazite (CHA) topology, adopts a rhombohedral symmetry upon calcination. The framework structure of this phase remains intact under ambient conditions, but it distorts dramatically, though reversibly, in the presence of water. Following these structural changes in situ by X-ray diffraction revealed that there are actually two stable rehydrated phases, which differ from each other by one water molecule in the channel. Both of these phases have triclinic unit cells that are closely related to that of the calcined rhombohedral phase. The structure of the low-temperature (10 °C), fully rehydrated phase (phase B) was elucidated by combining high-resolution synchrotron powder diffraction with solid-state NMR techniques. Coordination of three of the six Al atoms to water molecules causes the deformation of the framework and the reduction of the symmetry. Rietveld refinement of the structure of phase B in the triclinic space group P1 (a = 9.026, b = 9.338, c = 9.508 Å, α = 95.1°, β = 104.1°, and γ = 96.6°) converged with RF = 0.079 and RWP = 0.176 (Rexp = 0.087). Framework connectivities derived from the structure were used to assign 31P NMR lines as well as part of the 27Al NMR signal.",
publisher = "American Chemical Society",
journal = "The Journal of Physical Chemistry B",
title = "NMR Characterization and Rietveld Refinement of the Structure of Rehydrated AlPO4-34",
pages = "5705-5697",
volume = "104",
doi = "10.1021/jp000455a"
}
Tuel, A., Caldarelli, S., Meden, A., McCusker, L. B., Baerlocher, C. B., Ristic, A., Rajić, N., Mali, G.,& Kaučič, V.. (2000). NMR Characterization and Rietveld Refinement of the Structure of Rehydrated AlPO4-34. in The Journal of Physical Chemistry B
American Chemical Society., 104, 5697-5705.
https://doi.org/10.1021/jp000455a
Tuel A, Caldarelli S, Meden A, McCusker LB, Baerlocher CB, Ristic A, Rajić N, Mali G, Kaučič V. NMR Characterization and Rietveld Refinement of the Structure of Rehydrated AlPO4-34. in The Journal of Physical Chemistry B. 2000;104:5697-5705.
doi:10.1021/jp000455a .
Tuel, Alain, Caldarelli, Stefano, Meden, Anton, McCusker, Lynne B., Baerlocher, Christian Baerlocher, Ristic, Alenka, Rajić, Nevenka, Mali, Gregor, Kaučič, Venčeslav, "NMR Characterization and Rietveld Refinement of the Structure of Rehydrated AlPO4-34" in The Journal of Physical Chemistry B, 104 (2000):5697-5705,
https://doi.org/10.1021/jp000455a . .

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