LITHIUM INSERTION INTO V6O13 STUDIED BY DEFORMATION ELECTRON-DENSITY REFINEMENT OF SINGLE-CRYSTAL X-RAY DATA

Deformation electron density refinement of single-crystal X-ray data h as been performed for V6O13 and for one of its electrochemically lithi ated phases Li2V6O13. The electron rearrangement associated with lithi um insertion is extracted by subtracting the two derived electron defo rmation models from one another. The reduction (from nominally V5+ to V4+) Of one of the three independent vanadium atoms (V2) in the asymme tric unit can be identified, along with significant changes in the eff ective charges on certain of the oxygens. (C) 1998 Elsevier Science B. V. All rights reserved.