Structure elucidation of a novel aluminium methylphosphonate, Al3(CH3PO3)2O(OH)3, through a combination of X-ray powder diffraction, solid-state NMR spectroscopy and computational energy minimisation methods

M Edgar; VJ Carter; P Grewal; LJ Sawers; E Sastre; David Prestwich Tunstall; PA Cox; Philip Lightfoot; Paul Anthony Wright

doi:10.1021/cm011296q

Structure elucidation of a novel aluminium methylphosphonate, Al₃(CH₃PO₃)₂O(OH)₃, through a combination of X-ray powder diffraction, solid-state NMR spectroscopy and computational energy minimisation methods

M Edgar, VJ Carter, P Grewal, LJ Sawers, E Sastre, David Prestwich Tunstall, PA Cox, Philip Lightfoot, Paul Anthony Wright

Research output: Contribution to journal › Article › peer-review

Abstract

A novel aluminum methylphosphonate, formula Al-3(CH3PO3)(2).O.(OH)(3), has been prepared hydrothermally. Its structure was solved by a combination of 1-D MAS NMR and 2-D five-quantum MAS NMR spectroscopies, computational energy minimization using density functional theory (DFT), and direct methods crystallographic programs tailored to X-ray powder diffraction. The structure, which crystallizes in Pmnb [a = 19.7105(1) Angstrom, b = 10.1385(5) Angstrom, c = 5.1408(3) Angstrom], is made up of aluminophosphonate layers lined on both sides with methyl groups. Aluminum adopts two crystallographic sites in the structure, which exhibit octahedral and distorted trigonal bipyramidal geometries. These give characteristic NMR signals (delta(iso) = 10.8 and 3.1 ppm, respectively), and their environment is accurately simulated by computational modeling.

Original language	English
Pages (from-to)	3432-3439
Number of pages	8
Journal	Chemistry of Materials
Volume	14
DOIs	https://doi.org/10.1021/cm011296q
Publication status	Published - Aug 2002

Keywords

QUANTUM MAS NMR
ALMEPO-BETA
UNIDIMENSIONAL CHANNELS
QUADRUPOLAR NUCLEI
AB-INITIO
PHOSPHONATES
SIMULATION
CHEMISTRY
DYNAMICS
ALPHA

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Edgar, M., Carter, VJ., Grewal, P., Sawers, LJ., Sastre, E., Tunstall, D. P., Cox, PA., Lightfoot, P., & Wright, P. A. (2002). Structure elucidation of a novel aluminium methylphosphonate, Al₃(CH₃PO₃)₂O(OH)₃, through a combination of X-ray powder diffraction, solid-state NMR spectroscopy and computational energy minimisation methods. Chemistry of Materials, 14, 3432-3439. https://doi.org/10.1021/cm011296q

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title = "Structure elucidation of a novel aluminium methylphosphonate, Al3(CH3PO3)2O(OH)3, through a combination of X-ray powder diffraction, solid-state NMR spectroscopy and computational energy minimisation methods",

abstract = "A novel aluminum methylphosphonate, formula Al-3(CH3PO3)(2).O.(OH)(3), has been prepared hydrothermally. Its structure was solved by a combination of 1-D MAS NMR and 2-D five-quantum MAS NMR spectroscopies, computational energy minimization using density functional theory (DFT), and direct methods crystallographic programs tailored to X-ray powder diffraction. The structure, which crystallizes in Pmnb [a = 19.7105(1) Angstrom, b = 10.1385(5) Angstrom, c = 5.1408(3) Angstrom], is made up of aluminophosphonate layers lined on both sides with methyl groups. Aluminum adopts two crystallographic sites in the structure, which exhibit octahedral and distorted trigonal bipyramidal geometries. These give characteristic NMR signals (delta(iso) = 10.8 and 3.1 ppm, respectively), and their environment is accurately simulated by computational modeling.",

keywords = "QUANTUM MAS NMR, ALMEPO-BETA, UNIDIMENSIONAL CHANNELS, QUADRUPOLAR NUCLEI, AB-INITIO, PHOSPHONATES, SIMULATION, CHEMISTRY, DYNAMICS, ALPHA",

author = "M Edgar and VJ Carter and P Grewal and LJ Sawers and E Sastre and Tunstall, {David Prestwich} and PA Cox and Philip Lightfoot and Wright, {Paul Anthony}",

year = "2002",

month = aug,

doi = "10.1021/cm011296q",

language = "English",

volume = "14",

pages = "3432--3439",

journal = "Chemistry of Materials",

issn = "0897-4756",

publisher = "American Chemical Society (ACS)",

}

Edgar, M, Carter, VJ, Grewal, P, Sawers, LJ, Sastre, E, Tunstall, DP, Cox, PA, Lightfoot, P & Wright, PA 2002, 'Structure elucidation of a novel aluminium methylphosphonate, Al₃(CH₃PO₃)₂O(OH)₃, through a combination of X-ray powder diffraction, solid-state NMR spectroscopy and computational energy minimisation methods', Chemistry of Materials, vol. 14, pp. 3432-3439. https://doi.org/10.1021/cm011296q

Structure elucidation of a novel aluminium methylphosphonate, Al₃(CH₃PO₃)₂O(OH)₃, through a combination of X-ray powder diffraction, solid-state NMR spectroscopy and computational energy minimisation methods. / Edgar, M; Carter, VJ; Grewal, P et al.
In: Chemistry of Materials, Vol. 14, 08.2002, p. 3432-3439.

Research output: Contribution to journal › Article › peer-review

TY - JOUR

T1 - Structure elucidation of a novel aluminium methylphosphonate, Al3(CH3PO3)2O(OH)3, through a combination of X-ray powder diffraction, solid-state NMR spectroscopy and computational energy minimisation methods

AU - Edgar, M

AU - Carter, VJ

AU - Grewal, P

AU - Sawers, LJ

AU - Sastre, E

AU - Tunstall, David Prestwich

AU - Cox, PA

AU - Lightfoot, Philip

AU - Wright, Paul Anthony

PY - 2002/8

Y1 - 2002/8

N2 - A novel aluminum methylphosphonate, formula Al-3(CH3PO3)(2).O.(OH)(3), has been prepared hydrothermally. Its structure was solved by a combination of 1-D MAS NMR and 2-D five-quantum MAS NMR spectroscopies, computational energy minimization using density functional theory (DFT), and direct methods crystallographic programs tailored to X-ray powder diffraction. The structure, which crystallizes in Pmnb [a = 19.7105(1) Angstrom, b = 10.1385(5) Angstrom, c = 5.1408(3) Angstrom], is made up of aluminophosphonate layers lined on both sides with methyl groups. Aluminum adopts two crystallographic sites in the structure, which exhibit octahedral and distorted trigonal bipyramidal geometries. These give characteristic NMR signals (delta(iso) = 10.8 and 3.1 ppm, respectively), and their environment is accurately simulated by computational modeling.

AB - A novel aluminum methylphosphonate, formula Al-3(CH3PO3)(2).O.(OH)(3), has been prepared hydrothermally. Its structure was solved by a combination of 1-D MAS NMR and 2-D five-quantum MAS NMR spectroscopies, computational energy minimization using density functional theory (DFT), and direct methods crystallographic programs tailored to X-ray powder diffraction. The structure, which crystallizes in Pmnb [a = 19.7105(1) Angstrom, b = 10.1385(5) Angstrom, c = 5.1408(3) Angstrom], is made up of aluminophosphonate layers lined on both sides with methyl groups. Aluminum adopts two crystallographic sites in the structure, which exhibit octahedral and distorted trigonal bipyramidal geometries. These give characteristic NMR signals (delta(iso) = 10.8 and 3.1 ppm, respectively), and their environment is accurately simulated by computational modeling.

KW - QUANTUM MAS NMR

KW - ALMEPO-BETA

KW - UNIDIMENSIONAL CHANNELS

KW - QUADRUPOLAR NUCLEI

KW - AB-INITIO

KW - PHOSPHONATES

KW - SIMULATION

KW - CHEMISTRY

KW - DYNAMICS

KW - ALPHA

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DO - 10.1021/cm011296q

M3 - Article

SN - 0897-4756

VL - 14

SP - 3432

EP - 3439

JO - Chemistry of Materials

JF - Chemistry of Materials

ER -