Database of Zeolite Structures
 
Framework Type CHA
31P MAS NMR spectrum of calcined and hydrated AlPO-34


Note: Toggle plots by clicking on the legend


Peak
T site
Q-type
Chemical Shift
Relative
Peak Width
Peak Shape
Assigment
(topological)
(ppm)
Peak Area
(ppm)
(x)L (1-x)G
P5
T1
Q4(4Al)
-28.17
1.000
1.52
0.505
P3/P4
T1
Q4(4Al)
-26.71
1.000
1.44
0.505
P4/P3
T1
Q4(4Al)
-26.04
1.000
1.22
0.505
P2
T1
Q4(4Al)
-24.55
1.000
1.56
0.505
P6
T1
Q4(4Al)
-22.46
1.000
1.98
0.505
P1
T1
Q4(4Al)
-21.21
1.000
1.78
0.505



References
Spectrum

  Authors: Tuel, A., Caldarelli, S., Meden, A., McCusker, L.B., Baerlocher, C., Ristic, A., Rajic, N., Mali, G., Kaucic, V.
  Title: NMR characterization and rietveld refinement of the structure of rehydrated AlPO4-34
  Reference: J. Phys. Chem. B, 104, 5697-5705 (2000)
DOI: 10.1021/jp000455a
  Figure: Figure 5a  

Peak Assignment

  Authors: Tuel, A., Caldarelli, S., Meden, A., McCusker, L.B., Baerlocher, C., Ristic, A., Rajic, N., Mali, G., Kaucic, V.
  Title: NMR characterization and rietveld refinement of the structure of rehydrated AlPO4-34
  Reference: J. Phys. Chem. B, 104, 5697-5705 (2000)
DOI: 10.1021/jp000455a
  Method: average bond angles, 2D correlation NMR
  Figure: Tables 2 and 5  

Crystal Structure

  Authors: Tuel, A., Caldarelli, S., Meden, A., McCusker, L.B., Baerlocher, C., Ristic, A., Rajic, N., Mali, G., Kaucic, V.
  Title: NMR characterization and rietveld refinement of the structure of rehydrated AlPO4-34
  Reference: J. Phys. Chem. B, 104, 5697-5705 (2000)
DOI: 10.1021/jp000455a

Digitization and Modeling of Spectrum

  To reference this collection of solid-state NMR spectra, we suggest:
  Authors: Brouwer, D.H. and White, A.L.
  Title: A comprehensive collection of solid-state 31P NMR spectra of aluminophosphate zeolites.
  Reference: Microporous Mesoporous Mat., 337, 111934 (2022)
DOI: 10.1016/j.micromeso.2022.111934
Spectrum information

  Obs. freq. 161.2 MHz (Field = 9.3 Tesla)
  Pulse sequence single pulse
  MAS frequency 14 kHz
  Spectrum Digitized and processed by Brouwer Lab, Redeemer University
  Data processing Spectrum digitized with WebPlotDigitizer and deconvoluted with Mathematica notebook
 
  CommentPeak assignments are those reported by Tuel et al, but should probably be considered tentative since they are based on local geometry around P atoms determined from PXRD

Chemical Formula

  [Al - P - O]-CHA

Downloads

  Download digitized spectrum in JCAMP-DX format
(This file includes also the data listed on this page)
  Download all lines from the above plot in .csv format
(This file contains only the plotted data)