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"

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.

Software / Usage instructions

text reader (.csv, .txt files); TopSpin (Bruker) or other NMR program (.dx files); VESTA or other 3D structure visualization program (.cif files)

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