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Structural changes upon lithium insertion in Ni0.5 TiOPO4

Abstract : Nickel titanium oxyphosphate Ni0.5TiOPO4 (NTP), was prepared by co-precipitation route. Its structure was determined by single crystal X-ray diffraction. The compound crystallizes in the monoclinic system, S.G: P21/c [a = 7.333(1) Å, b = 7.316(2) Å, c = 7.339(2) Å, β = 119.62(3)°, Z = 4, R1 = 0.0142, wR2 = 0.0429]. The structure might be described as a {TiOPO4} framework made of corner-sharing [TiO6] octahedra chains running parallel to [0 0 1] and cross linked by phosphate [PO4] tetrahedral, where half of octahedral cavities created are occupied by Ni atoms, and the other half of octahedral sites are vacant. During the first discharge, the NTP electrode delivered a capacity of 530 mAh/g, upon cycling within 0.5–4 V. To understand the electrochemical reaction mechanism using different characterization techniques viz. in situ synchrotron diffraction. Reciprocal magnetic susceptibility (χ−1) of NTP, between 4 and 300 K, shows an almost linear behavior and can be fitted by the simple Curie–Weiss law.
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R. Essehli, B. El Bali, A. Faik, S. Benmokhtar, B. Manoun, et al.. Structural changes upon lithium insertion in Ni0.5 TiOPO4. Journal of Alloys and Compounds, Elsevier, 2012, 530, pp.178-185. ⟨10.1016/j.jallcom.2012.03.103⟩. ⟨in2p3-00705916⟩

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