Lithium insertion into V sub(6)O sub(13) studied by deformation electron density refinement of single-crystal X-ray data

Deformation electron density refinement of single-crystal X-ray data has been performed for V sub(6)O sub(13) and for one of its electrochemically lithiated phases Li sub(2)V sub(6)O sub(13). The electron rearrangement associated with lithium insertion is extracted by subtracting the two derived electron deformation models from one another. The reduction (from nominally V super(5+) to V super(4+)) of one of the three independent vanadium atoms (V2) in the asymmetric unit can be identified, along with significant changes in the effective charges on certain of the oxygens.