Structural study of Li2S-GeS2 glasses: Ge S network and local environment of Li

The static structures of (Li 2 S) x (GeS 2 ) 100- x glasses ( x = 0, 20, 30, 40 and 50) were investigated by using a combination of diffraction measurements and simulation techniques. The X-ray diffraction results show that the host Ge S network is formed by linkages of GeS 4 tetrahedra. The three-dimensional structure models of Ge S network were generated by using the X-ray diffraction data and reverse Monte Carlo (RMC) simulation. The RMC models show that the number of edge-sharing GeS 4 tetrahedra decreases as Li 2 S content but its ratio to the number of connections between GeS 4 tetrahedra remains substantially constant irrespective of the composition. The Li ion sites in the Ge S network structures were determined by molecular dynamics (MD) simulation with reference to the previously reported neutron diffraction data. The MD results show that each Li ion is located in a deformed octahedral site consisting of bridging and non-bridging sulphur atoms. • The three-dimensional structure models of Li 2 S-GeS 2 glasses were built by using a combination of diffraction measurements and simulation techniques. • A certain number of the edge-sharing GeS 4 tetrahedra are present even when the number of connections between GeS 4 tetrahedra decreases with increasing Li 2 S content. • Li ions are located in a deformed octahedral site consisting of bridging and non-bridging sulphur atoms.