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Research data supporting "Probing Oxide-Ion Mobility in the Mixed Ionic-Electronic Conductor La$_2$NiO$_{4+δ}$ by Solid-State $^{17}$O MAS NMR Spectroscopy"

Halat, D and Dervişoğlu, R and Kim, G and Dunstan, MT and Blanc, F and Middlemiss, D and Grey, CP Research data supporting "Probing Oxide-Ion Mobility in the Mixed Ionic-Electronic Conductor La$_2$NiO$_{4+δ}$ by Solid-State $^{17}$O MAS NMR Spectroscopy". (Unpublished)

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Abstract

17O solid-state MAS variable-temperature NMR spectra of La2NiO4+δ at 4.7 T, 7.05 T, and 16.4 T, at variable temperature between 35°C and 140°C; pseudo-2D T1 saturation recovery data. Additional 17O solid-state MAS NMR spectra of a mixture of mixture of La2NiO4+δ, La3Ni2O7 and La4Ni3O10 at 7.05 T at room temperature; and of La2O3 at 16.4 T at variable temperature between 35°C and 135°C. Raw XRD data as plotted in Figure S1 and S13 (SI). Raw TGA data as plotted in Figure S2 (SI). Calculations of NMR parameters as output from the solid-state density functional theory (DFT) code CRYSTAL09, using the geometry-optimised structure files. All experimental and computational parameters are given in the article and/or data files.

Item Type: Article
Uncontrolled Keywords: NMR solid-state NMR variable-temperature NMR MAS NMR 17O MATPASS NMR MATPASS paramagnetic NMR density functional theory DFT CRYSTAL09 mixed ionic-electronic conductors MIECs La2NiO4+d La2NiO4 hyperfine coupling Fermi contact quadrupolar coupling electric field gradient tensors perovskites local structural distortions fuel cells solid oxide fuel cells SOFCs SOFC cathode IT-SOFCs oxide-ion conductors oxide-ion dynamics ionic conductivity phase transition interstitial oxygen X-ray diffraction powder X-ray diffraction XRD powder XRD thermogravimetric analysis TGA La3Ni2O7 La4Ni3O10 LaAlO3 La2O3
Subjects: UNSPECIFIED
Divisions: Div A > Energy
Depositing User: Cron Job
Date Deposited: 17 Jul 2017 19:55
Last Modified: 12 Oct 2017 01:47
DOI: doi:10.17863/CAM.7196