Structure and properties of lithium trivanadate - a potential electroactive material for a positive electrode of secondary storage

Quantum-chemistry calculations were carried out to predict not only the structure, but also the energetic and electrical parameters of lithium trivanadates of the formulae Li1+xV3O8 (where x = 1, 2 and 3). Altogether 21 entities were considered: four with the formula LiV3O8, 14 with the formula Li2V3O8 two with the formula Li3V3O8 and one with the formula Li4V3O8. A lithium-vanadium bronze with the formula Li1.3V3O8 was synthesised and investigated in order to compare experimental and predicted characteristics. The presence of Li1+xV3O8 Units in the synthesised material was confirmed by infrared (IR) measurements. The predicted value of the open circuit voltage (OCV) change for the insertion of one lithium atom equal to 0.559 V compares well with the experimental value of 0.52 V for the insertion of the first lithium atom into the synthesised bronze. These results form the basis for predicting the properties and modelling or technologically interesting electroactive materials. (C) 2002 Elsevier Science B.V. All rights reserved.