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Condens. Matter 2022, 7, 4 5 of 7 0.5 0.05 0.4 0.3 0.2 0.1 0.04 0.03 0.02 0.01 0 -0.01 0.05 0.04 0.03 0.02 0.01 0.05 0.04 0.03 0.02 0.01 (a) O 2p orbital Mn 3d orbital 0 -0.02 0246802468 (b) EXP.: x = 0.4 Fitting O 2p Mn 3d r (a.u.) Electron momentum, pz (a.u.) (c) EXP.: x = 0.8 Fitting 00 -0.01 -0.01 -0.02 -0.02 0246802468 Electron momentum, pz (a.u.) Electron momentum, pz (a.u.) (d) EXP.: x = 1.2 Fitting Figure 3. (a) Radial distributions of O 2p and Mn 3d orbitals. (b–d) Curve-fitting analysis of the magnetic Compton profiles, which are composed of the O 2p (orange line) and the Mn 3d (blue line) contributions. Momentum is given in atomic units (a.u.). 4. Conclusions We show that magnetic Compton scattering spectra measured under a magnetic field of 2.5 T allow access to the momentum density of unpaired spins of disordered lithium-rich cathode material LixTi0.4Mn0.4O2 (LTMO) over a wide range of lithium concentrations x. The net moment increases in the cationic redox region (0 < x < 0.4), whereas it decreases in the anionic redox region (0.4 < x < 1.2). At a low Li concentration, a Li 2p valence electron is transferred into a Mn 3d molecular orbital to induce an increase in the Mn magnetic moment involved in cationic redox. In contrast, at a high Li concentration, the Li 2p valence electron is transferred into a 2p orbital of a magnetic O− ion to initiate anionic redox, which produces a net decrease in the total magnetic moment. Our study provides conclusive evidence for the anionic redox mechanism in LTMO and suggests new avenues for designing high-energy-density cathodes for batteries. Supplementary Materials: The following are available online at https://www.mdpi.com/article/10 .3390/condmat7010004/s1. Figure S1: X-ray diffraction pattern of prepared Li1.2Ti0.4Mn0.4O2. Figure S2: Hysteresis curves for various lithium concentrations (x) obtained by a SQUID magnetometer. Measurements were performed at approximately 10K. Author Contributions: Conceptualization, H.S., Y.U., Y.S., V.V., A.B. and B.B.; methodology, N.T., K.Y., N.Y., Y.O. (Yuki Orikasa), Y.U., and Y.S.; software, K.S., Y.O. (Yuji Otsuka), N.T. and Y.S.; validation, K.S., Y.O. (Yuji Otsuka), K.H., H.S., H.H. and B.B; formal analysis, K.S., Y.O. (Yuji Otsuka), K.H. and H.S.; investigation, K.S., H.S., H.H. and B.B.; resources, H.S., N.T., K.Y., N.Y., Y.O. (Yuki Orikasa), Y.U., V.V., A.B. and B.B.; data curation, K.S., Y.O. (Yuji Otsuka), K.H., H.S., H.H. and B.B.; writing original draft preparation, K.S., H.S, H.H. and B.B; writing review and editing, all authors; visualization, K.S., Y.O. (Yuji Otsuka), K.S, H.S., H.H. and B.B.; supervision, H.S., N.Y., Y.U., Y.S., V.V., A.B. and B.B.; project administration, B.B.; funding acquisition, K.S. and A.B. All authors have read and agreed to the published version of the manuscript. Jmag(pz) (a.u.-1) Normalized (r R(r))2 (arb. units) Jmag(pz) (a.u.-1) Jmag(pz) (a.u.-1)PDF Image | Magnetic Compton Scattering Study of Li-Rich Battery Materials
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