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

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

doi:10.1021/ja980443r

Cited by 24 publications

(21 citation statements)

References 13 publications

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“…In the Y 3 [17]. In particular, it was shown that in the Y 3-x Dy x Al 5 O 12 there is no substitutional ordering [12].…”

Section: Resultsmentioning

confidence: 99%

“…One of the most informative methods for the study of the local structure of atoms in solid-state materials with a high sensitivity is a nuclear magnetic resonance (NMR). The YAG crystals were also investigated by the NMR technique [8][9][10][11][12][13]. Previous solid-state 27 Al NMR investigations of the YAG confi rm that in the Y 3 Al 5 O 12 crystals there are two different Al sites (octahedral and tetrahedral), whose difference in the 27 Al chemical-shift values enables the separation of the two contributions, which differ in the quadrupolar coupling constant C Q = e 2 qQ/h [8][9][10][11][12][13].…”

Section: Introductionmentioning

confidence: 99%

“…The YAG crystals were also investigated by the NMR technique [8][9][10][11][12][13]. Previous solid-state 27 Al NMR investigations of the YAG confi rm that in the Y 3 Al 5 O 12 crystals there are two different Al sites (octahedral and tetrahedral), whose difference in the 27 Al chemical-shift values enables the separation of the two contributions, which differ in the quadrupolar coupling constant C Q = e 2 qQ/h [8][9][10][11][12][13]. According to NMR spectroscopy data, the Al 3+ ions in the Y 3 Al 5 O 12 crystal lattice occupy oxygen-coordinated tetrahedral (coordination number -4) and octahedral (coordination number -6) sites in the ratio: three tetrahedral sites, N(Al IV ), to two octahedral sites, N(Al VI ), that is, (N(Al IV ):N(Al VI ) = 3:2).…”

Section: Introductionmentioning

confidence: 99%

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The MAS NMR study of solid solutions based on the YAG crystal

et al. 2015

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Abstract. An 27 Al magic angle spinning (MAS) nuclear magnetic resonance (NMR) study of nominally pure and Cr-doped yttrium-aluminum garnet (Y 3 Al 5 O 12 and Y 3 Al 5 O 12 :Cr) crystals is reported. It has been shown that the doping by Cr of the Y 3 Al 5 O 12 crystals leads to the variation of the occupation by Al atoms both octahedrally and tetrahedrally coordinated sites of the garnet lattice. Key words:27 Al MAS NMR • local structure • solid solutions • yttrium-aluminum garnet (YAG)

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“…In the Y 3 [17]. In particular, it was shown that in the Y 3-x Dy x Al 5 O 12 there is no substitutional ordering [12].…”

Section: Resultsmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

See 1 more Smart Citation

The MAS NMR study of solid solutions based on the YAG crystal

et al. 2015

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“…In (c) are shown the extracted slice together with the best fit tabulated chemical shift and quadrupolar interaction parameters extracted experimentally, compared with those calculated by DFT. The quadrupolar interaction parameters reported in Florian et al [61] and Vosegaard et al [62] were also included for comparison. Both spectra were acquired at 14.1 T and 60 kHz magic-angle spinning field cycle convergence of 10 −7 .…”

Section: Computational Detailsmentioning

confidence: 99%

Separation of quadrupolar and paramagnetic shift interactions with TOP‐STMAS/MQMAS in solid‐state lighting phosphors

Carvalho

Jaworski

Brady

et al. 2020

Magnetic Reson in Chemistry

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A new approach for processing satellite-transition magic-angle spinning (STMAS) and multiple-quantum magic-angle spinning (MQMAS) data, based on the two-dimensional one-pulse (TOP) method, which separates the second-rank quadrupolar anisotropy and paramagnetic shift interactions via a double shearing transformation, is described. This method is particularly relevant in paramagnetic systems, where substantial inhomogeneous broadening may broaden the lineshapes. Furthermore, it possesses an advantage over the conventional processing of MQMAS and STMAS spectra because it overcomes the limitation on the spectral width in the indirect dimension imposed by rotor synchronization of the sampling interval. This method was applied experimentally to the 27 Al solid-state nuclear magnetic resonance of a series of yttrium aluminum garnets (YAGs) doped with different lanthanide ions, from which the quadrupolar parameters of paramagnetically shifted and bulk unshifted sites were extracted. These parameters were then compared with density functional theory calculations, which permitted a better understanding of the local structure of Ln substituent ions in the YAG lattice.

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“…has played a critical role in the extraction of CS and Q tensors from SSNMR of quadrupolar nuclei, and over 100 publications have cited their studies in the SSNMR field. In addition, over the past few decades, considerable efforts have been devoted to the development of techniques for extracting CS and Q tensors from powder and single‐crystal NMR spectra . Although there has been a strong impact on the SSNMR field, it appears, however, that errors in the single‐crystal NMR parameters (although NMR parameters for the two crystallographically equivalent cesium ions should be the same within experimental errors, only two digits are significant.…”

Section: Introductionmentioning

confidence: 99%

Symmetry Breaking Nuclear Quadrupole Coupling Tensor Orientation for Cesium‐133 Nuclei Located in a Mirror Plane

Kim

Lee

Kim

2016

Bulletin Korean Chem Soc

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Simultaneous multiple data set fits of all transition peaks of 133 Cs nuclei enabled us to obtain accurate cesium-133 nuclear magnetic resonance (NMR) parameters and Euler angles between the principal axis systems of the chemical shift (CS) and quadrupole coupling (Q) tensors of 133 Cs nuclei in Cs 2 CrO 4 . Although in a previous study of Cs 2 CrO 4 by Power et al. (W. P. Power, S. Mooibroek, R. E. Wasylishen, T. S. Cameron, J. Phys. Chem. 1994, 98, 1552, one central transition was observed for cesium sites 1 and 2 in the 133 Cs NMR spectra and one Euler angle between the CS tensors and Q tensors was obtained as 52 and 7 for cesium sites 1 and 2, respectively, the present single-crystal 133 Cs NMR measurements found two Euler angles (10(2) , 51.9(1) , 0 ) for site 1 and two central transition peaks for site 2. Three principal components of the CS tensor for Cs1 are oriented along the crystallographic a, b, and c axes, whereas none of the principal components of the Q tensor for Cs1 are oriented along the crystal axes. The principal component V 22 of the Q tensor for Cs1 is tilted 10 from the b axis in the bc plane, and the other two components are not located in the ac plane. Therefore, we have found that the requirement that "the quadrupole coupling tensor for a nucleus located in a mirror plane has one principal axis perpendicular to the mirror plane" cannot be applied to Cs1. On the other hand, δ 11 and V 22 for Cs2 are aligned along the b axis, and the other components of the CS and Q tensors deviate at an angle of 1.4(1) and 10.1(1) , respectively, from the a and c axes in the ac plane. A distortion-free powder 133 Cs NMR spectrum of Cs 2 CrO 4 was measured using a solid-state spin echo technique. Wiley Online Library 1760 errors. This situation has prompted us to re-examine Cs 2 CrO 4 in the form of a powder and single-crystal cesium-133 NMR study. ExperimentalSample Preparation. Cs 2 CrO 4 (99.9%) was purchased from Alfa Aesar (Lancashire, UK). Large single crystals suitable for single-crystal NMR were grown by slow evaporation of an aqueous solution at room temperature. A single crystal was cut and the (1 0 1) face of the crystal (3.6 × 4 × 6 mm 3 ) was mounted on the yz plane in a Kel-F cubic box ( Figure S1 in Appendix S1, Supporting Information). Solid-state 133 Cs NMR. Single-crystal 133 Cs NMR spectra were acquired on a Varian INOVA-400WB spectrometer (Varian, Santa Clara, CA, USA) (52.50 MHz) equipped with a homemade single-crystal NMR probe (Pusan National University). A single pulse (typically 1-2 μs) sequence was applied. For each rotational axis, 19 spectra were recorded at the intervals of 10.0(1) . A distortion-free static powder NMR spectrum was measured on a Unity-Inova 600 spectrometer (KBSI, Daegu, Korea) at 78.69 MHz (14.1 T) using the solid echo (P 90 -τ 1 -P 90 -τ 2 ) pulse sequence: 1.5, 50, and 40 μs were used for P 90 , τ 1 , and τ 2 , respectively; four points in the free induction decay signals were left-shifted. Recycle delays of 20 and 80 s were used for the single pulse sequenc...

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

Cited by 24 publications

References 13 publications

The MAS NMR study of solid solutions based on the YAG crystal

The MAS NMR study of solid solutions based on the YAG crystal

Separation of quadrupolar and paramagnetic shift interactions with TOP‐STMAS/MQMAS in solid‐state lighting phosphors

Symmetry Breaking Nuclear Quadrupole Coupling Tensor Orientation for Cesium‐133 Nuclei Located in a Mirror Plane

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