Abstract
presents a first order structural transition at 290 K that was known to perturb the functioning as cathode in rechargeable Li batteries. We have solved the structure at 230 K and deciphered unambiguously the nature of this phase transition. The analysis of valence bond sums shows that the transition results from a partial charge ordering: two of the five Mn sites correspond to well-defined and the other three sites are close to ions. Charge ordering is accompanied by simultaneous orbital ordering due to the Jahn-Teller effect in ions. The microscopic details obtained from the structure are crucial for understanding the electron hopping persisting below the transition.
- Received 13 July 1998
DOI:https://doi.org/10.1103/PhysRevLett.81.4660
©1998 American Physical Society