Reverse Monte Carlo study of the 40Li2O–60P2O5 glass

Short-range order in the ionically conducting 40Li2O–60P2O5 glass has been studied by the reverse Monte Carlo (RMC) method, using X-ray diffraction data. The initial configuration for RMC was obtained by constant volume molecular dynamics simulation. The glass matrix is made up of a three dimensional network of phosphate chains consisting of PO4 tetrahedra. This is in contrast to the simple chain structure observed in crystalline LiPO3. 60% of the oxygens are non-bridging and 87% of these form Li–O bonds at distances shorter than 2.0 Å. A small fraction of the non-bridging oxygens show double bond character with P–O distances less than 1.52 Å. Isolated P2O74− and PO43− ions are negligibly small in number.