The crystal structure of the nickel battery positive electrode material, β-NiOOH, is analyzed through a joint approach involving NMR and FTIR spectroscopies, powder neutron diffraction and DFT calculations. The obtained results confirm that structural changes occur during the β-Ni(OH)2/β-NiOOH transformation leading to a metastable crystal structure with a TP2 host lattice. This structure involves two types of hydrogen atoms both forming primary and secondary hydrogen bonds. The formation of TP2 NiOOH as opposed to the more stable P3 host type during β-Ni(OH)2/β-NiOOH transformation has a kinetic origin that can be understood by a lower strain penalty involved in the transformation.
These findings shed light on the role of crystal phase in the doping mechanism at the nanoscale and could have a great potential in view of the recent experimental works on group IV polytypes.
Influence of the magnetic field on the stability of the multiferroic conical spin arrangement of M n0.80 C o0.20 W O4