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Research data supporting "Enhanced efficiency of solid-state NMR investigations of energy materials using an external Automatic Tuning/Matching (eATM) robot"

Repository URI

https://www.repository.cam.ac.uk/handle/1810/261769

Repository DOI

https://doi.org/10.17863/CAM.6938
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Files

B-Nb2O5-DFT-structures-NMRparameters.txt (10.3 KB)
 XRD-B-Nb2O5-fromNbO2-850C-24 hrs.csv (88.62 KB)
 B-Nb2O5-93Nb-VOCS-Hahnecho-16pt4T-295K.dx (157.66 KB)
 2016-07-31_LiFePO4_7Li_VOCS-Hahnecho_eATM.dx (433.1 KB)
 2016-07-31_LiFePO4_31P_VOCS-Hahnecho_eATM.dx (449.96 KB)

Type

Dataset

Change log

Authors

Lee, Jeongjae  ORCID logo  https://orcid.org/0000-0003-4294-4993
Liu, Zigeng  ORCID logo  https://orcid.org/0000-0002-2955-5080

Description

LiFePO4: 7Li and 31P solid-state MAS NMR data of LiFePO4 at 7.05 T.

La2NiO4: 17O solid-state MAS variable-temperature NMR of La2NiO4 at 16.4 T, at 79°C and 148°C.

B-Nb2O5: Raw XRD data (B-Nb2O5) as plotted in supplementary information. 93Nb solid-state (static) NMR data of B-Nb2O5 at 16.4 T. Calculations of NMR parameters of B-Nb2O5 as output from the solid-state density functional theory (DFT) code CASTEP, on both relaxed and ICSD structures.

All experimental and computational parameters are given in the article and/or data files.

Version

Software / Usage instructions

text reader; TopSpin (Bruker) or other NMR program reading dx files

Keywords

XRD, X-ray diffraction, powder XRD, powder X-ray diffraction, Nb2O5, solid-state NMR, 93Nb, density functional theory, DFT, chemical shielding tensors, electric field gradient tensors, 17O, 7Li, 31P, LiFePO4, La2NiO4, variable-temperature NMR, ultra-wideline NMR, MAS NMR

Publisher

Rights and licensing

Attribution 4.0 International (CC BY 4.0)
Except where otherwised noted, this item's license is described as Attribution 4.0 International (CC BY 4.0)
Sponsorship
European Commission (655444)

Relationships

Supplements:
https://doi.org/10.1016/j.jmr.2016.12.008

Collections

Research Data - Chemistry
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