Crystal Structure Studies on the Garnet Y3Al5O12 by 27Al Single-Crystal NMR Spectroscopy

Thomas Vosegaard; Inger P. Byriel; Dorota A. Pawlak; Krzysztof Wozniak; Hans J. Jakobsen

doi:10.1021/ja980443r

Crystal Structure Studies on the Garnet Y₃Al₅O₁₂ by ²⁷Al Single-Crystal NMR Spectroscopy

Thomas Vosegaard, Inger P. Byriel, Dorota A. Pawlak, Krzysztof Wozniak, Hans J. Jakobsen^*

^*Corresponding author for this work

Department of Chemistry

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Abstract

The capability of single-crystal NMR to extract crystal structure information is demonstrated by a ²⁷Al single-crystal NMR study of the garnet Y₃Al₅O₁₂ (YAG). By rotation of a YAG single crystal about three perpendicular axes 93 ²⁷Al spectra have been acquired, resulting in the observation of 3132 resonance frequencies. These have been assigned to three tetrahedral and four octahedral aluminum sites. A thorough analysis of the magnitudes and relative orientations of the quadrupole coupling tensors for these seven aluminum sites indicates the presence of a combination of symmetry elements that is unique to cubic crystal structures. Upper limits for the magnitudes of the anisotropic chemical shielding interaction are also determined for the seven aluminum sites and show that the geometrical arrangements of oxygen ions in the first coordination sphere of all aluminum sites must be nearly regular tetrahedra and octahedra, respectively.

Original language	English
Journal	Journal of the American Chemical Society
Volume	120
Issue	31
Pages (from-to)	7900-7904
Number of pages	5
ISSN	0002-7863
DOIs	https://doi.org/10.1021/ja980443r
Publication status	Published - 1998

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@article{a0517db61b8545d1ab928c7a589382dc,

title = "Crystal Structure Studies on the Garnet Y3Al5O12 by 27Al Single-Crystal NMR Spectroscopy",

abstract = "The capability of single-crystal NMR to extract crystal structure information is demonstrated by a 27Al single-crystal NMR study of the garnet Y3Al5O12 (YAG). By rotation of a YAG single crystal about three perpendicular axes 93 27Al spectra have been acquired, resulting in the observation of 3132 resonance frequencies. These have been assigned to three tetrahedral and four octahedral aluminum sites. A thorough analysis of the magnitudes and relative orientations of the quadrupole coupling tensors for these seven aluminum sites indicates the presence of a combination of symmetry elements that is unique to cubic crystal structures. Upper limits for the magnitudes of the anisotropic chemical shielding interaction are also determined for the seven aluminum sites and show that the geometrical arrangements of oxygen ions in the first coordination sphere of all aluminum sites must be nearly regular tetrahedra and octahedra, respectively.",

author = "Thomas Vosegaard and Byriel, {Inger P.} and Pawlak, {Dorota A.} and Krzysztof Wozniak and Jakobsen, {Hans J.}",

year = "1998",

doi = "10.1021/ja980443r",

language = "English",

volume = "120",

pages = "7900--7904",

journal = "Journal of the American Chemical Society",

issn = "0002-7863",

publisher = "American Chemical Society",

number = "31",

}

Crystal Structure Studies on the Garnet Y₃Al₅O₁₂ by ²⁷Al Single-Crystal NMR Spectroscopy. / Vosegaard, Thomas; Byriel, Inger P.; Pawlak, Dorota A. et al.
In: Journal of the American Chemical Society, Vol. 120, No. 31, 1998, p. 7900-7904.

Research output: Contribution to journal/Conference contribution in journal/Contribution to newspaper › Journal article › Research › peer-review

TY - JOUR

T1 - Crystal Structure Studies on the Garnet Y3Al5O12 by 27Al Single-Crystal NMR Spectroscopy

AU - Vosegaard, Thomas

AU - Byriel, Inger P.

AU - Pawlak, Dorota A.

AU - Wozniak, Krzysztof

AU - Jakobsen, Hans J.

PY - 1998

Y1 - 1998

N2 - The capability of single-crystal NMR to extract crystal structure information is demonstrated by a 27Al single-crystal NMR study of the garnet Y3Al5O12 (YAG). By rotation of a YAG single crystal about three perpendicular axes 93 27Al spectra have been acquired, resulting in the observation of 3132 resonance frequencies. These have been assigned to three tetrahedral and four octahedral aluminum sites. A thorough analysis of the magnitudes and relative orientations of the quadrupole coupling tensors for these seven aluminum sites indicates the presence of a combination of symmetry elements that is unique to cubic crystal structures. Upper limits for the magnitudes of the anisotropic chemical shielding interaction are also determined for the seven aluminum sites and show that the geometrical arrangements of oxygen ions in the first coordination sphere of all aluminum sites must be nearly regular tetrahedra and octahedra, respectively.

AB - The capability of single-crystal NMR to extract crystal structure information is demonstrated by a 27Al single-crystal NMR study of the garnet Y3Al5O12 (YAG). By rotation of a YAG single crystal about three perpendicular axes 93 27Al spectra have been acquired, resulting in the observation of 3132 resonance frequencies. These have been assigned to three tetrahedral and four octahedral aluminum sites. A thorough analysis of the magnitudes and relative orientations of the quadrupole coupling tensors for these seven aluminum sites indicates the presence of a combination of symmetry elements that is unique to cubic crystal structures. Upper limits for the magnitudes of the anisotropic chemical shielding interaction are also determined for the seven aluminum sites and show that the geometrical arrangements of oxygen ions in the first coordination sphere of all aluminum sites must be nearly regular tetrahedra and octahedra, respectively.

U2 - 10.1021/ja980443r

DO - 10.1021/ja980443r

M3 - Journal article

AN - SCOPUS:0032511366

SN - 0002-7863

VL - 120

SP - 7900

EP - 7904

JO - Journal of the American Chemical Society

JF - Journal of the American Chemical Society

IS - 31

ER -

Crystal Structure Studies on the Garnet Y3Al5O12 by 27Al Single-Crystal NMR Spectroscopy

Abstract

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Crystal Structure Studies on the Garnet Y₃Al₅O₁₂ by ²⁷Al Single-Crystal NMR Spectroscopy