ChemInform Abstract: Crystal Structure Studies by Single‐Crystal NMR Spectroscopy. 71Ga and 69Ga Single‐Crystal NMR of β‐Ga2O3 Twins.

Vosegaard, Thomas; Byriel, Inger P.; Binet, Laurent; Massiot, Dominique; Jakobsen, Hans J.

doi:10.1002/chin.199847026

Cited by 3 publications

(10 citation statements)

References 1 publication

Supporting

Mentioning

Contrasting

Order By: Relevance

“…However, the crystal symmetry of b-Ga 2 O 3 single crystals used in our experiments was monoclinic, and not triclinic, based on NMR and previous EPR [14] studies. This result is consistent with those of Geller [3] and Vosegaard and colleagues [12], who found monoclinic symmetry of the b-Ga 2 O 3 crystal.…”

Section: Analysis and Discussionsupporting

confidence: 92%

“…However, the b-Ga 2 O 3 :Cr 3+ single crystal used in our study did not have a twin structure, as confirmed by preliminary X-ray, NMR, and EPR experiments. Our NMR parameters for Ga nuclei in a crystal of b-Ga 2 O 3 doped with Cr 3+ were the same as those of Ga nuclei in the pure b-Ga 2 O 3 crystal [12], within experimental accuracy, as can be seen in Table 1. The influence of Cr 3+ (0.05 mol%) on Ga nuclei in the b-Ga 2 O 3 crystal is thus negligible.…”

Section: Analysis and Discussionsupporting

confidence: 73%

“…These authors observed all 69 Ga and 71 Ga resonances and presented eight sets of NMR parameters in Table 1 of Ref. [12]. The eight sets of resonance lines are consistent with a twin structure because twinning characteristics leading to multiple lines in EPR and NMR spectra can be observed in their data.…”

Section: Analysis and Discussionmentioning

confidence: 83%

“…Vosegaard and colleagues [12] reported 69 Ga and 71 Ga NMR data from pure b-Ga 2 O 3 single crystals grown by the Verneuil method. These authors observed all 69 Ga and 71 Ga resonances and presented eight sets of NMR parameters in Table 1 of Ref.…”

Section: Analysis and Discussionmentioning

confidence: 99%

“…A nuclear magnetic resonance (NMR) study of 69 Ga and 71 Ga nuclei in pure b-Ga 2 O 3 single crystals grown by the Verneuil method [11] has been performed [12]. These studies, which disclosed all 69 Ga and 71 Ga resonances, yielded eight sets of NMR parameters; these eight sets of resonance lines originated from a twin structure.…”

Section: Introductionmentioning

confidence: 99%

See 4 more Smart Citations

Study of nuclear quadrupole interactions and quadrupole Raman processes of 69Ga and 71Ga in a β-Ga2O3:Cr3+ single crystal

Yeom

Lim

2009

Journal of Magnetic Resonance

View full text Add to dashboard Cite

Section: Analysis and Discussionsupporting

confidence: 92%

Section: Analysis and Discussionsupporting

confidence: 73%

Section: Analysis and Discussionmentioning

confidence: 83%

Section: Analysis and Discussionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

See 3 more Smart Citations

Study of nuclear quadrupole interactions and quadrupole Raman processes of 69Ga and 71Ga in a β-Ga2O3:Cr3+ single crystal

Yeom

Lim

2009

Journal of Magnetic Resonance

View full text Add to dashboard Cite

Solid-State Nuclear Magnetic Resonance Spectroscopy-Assisted Structure Determination of Coordination Polymers

Thomas

Chang

et al. 2022

Chem. Mater.

View full text Add to dashboard Cite

The combination of advanced solid-state NMR spectroscopy, powder X-ray diffraction (PXRD), structure refinement, and quantum chemical calculations was used to determine the three-dimensional molecular structures of self-assembled, one-dimensional (1D) metal coordination polymers. The methodology is based on partial indexing of PXRD patterns followed by modeling using NMR constraints and, finally, Rietveld refinement and density functional theory (DFT) structure optimization. The protocol was first demonstrated on scandium acetate, a 1D coordination polymer with a known structure. The protocol was then applied to determine the crystal structures of nanocrystalline aluminum and gallium acetate hydroxide coordination polymers of unknown structures that were obtained by the etching of metallic nanoparticles in acidic solution. The PXRD and NMR-derived structures were validated by comparing the experimental and simulated PXRD patterns. Plane-wave DFT calculations confirm that the structures are energetically stable and that DFT-predicted NMR parameters are in reasonable agreement with the experimentally observed ones. The obtained molecular structures are in agreement with data from other characterization methods. The structure determination protocol demonstrated here should be applicable to analogous coordination polymers or porous framework materials.

show abstract

Structure and Properties of Gallium-Rich Sodium Germano-Gallate Glasses

et al. 2018

View full text Add to dashboard Cite

Glass compositions in the gallium-rich region of the ternary GaO3/2-GeO2-NaO1/2 vitreous system are studied as a function of the Na/Ga cationic ratio (ranging from 1.30 to 1.61) for a fixed GeO2 content. Glass structures are investigated by 71 Ga MAS-NMR, infrared and Raman spectroscopies, and the thermal, optical and physical properties are characterized. Vibrational spectra are interpreted with the help of density functional theory (DFT) calculations. Gallium oxide generally enters the germania network in four-fold coordination, however for Na/Ga ratio below unity, gallium cations tend to charge balance with the formation of 5-or 6-fold coordination units. When the amount of sodium is greater than gallium, nonbridging oxygens (NBOs) are formed preferably on germanate tetrahedral units. These structural descriptions are used to understand the evolution of glass properties such as glass transition temperature, density and refractive index.

show abstract

ChemInform Abstract: Crystal Structure Studies by Single‐Crystal NMR Spectroscopy. ⁷¹Ga and ⁶⁹Ga Single‐Crystal NMR of β‐Ga₂O₃ Twins.

Cited by 3 publications

References 1 publication

Study of nuclear quadrupole interactions and quadrupole Raman processes of 69Ga and 71Ga in a β-Ga2O3:Cr3+ single crystal

Study of nuclear quadrupole interactions and quadrupole Raman processes of 69Ga and 71Ga in a β-Ga2O3:Cr3+ single crystal

Solid-State Nuclear Magnetic Resonance Spectroscopy-Assisted Structure Determination of Coordination Polymers

Structure and Properties of Gallium-Rich Sodium Germano-Gallate Glasses

Contact Info

Product

Resources

About