Direct calculation of MnO6 octahedral distortion in the spinel LiMn2O4 by the Reverse Monte Carlo method

Abstract

Abstract We have applied the Reverse Monte Carlo (RMC) method to crystalline materials. It is difficult to reproduce crystalline diffraction peaks by finite cell simulation; therefore, we have separated experimental data into local structure and periodic crystalline parts. The simulation is performed for the local structure part and combined with the experimental periodic part. The resultant simulated total scattering pattern can be directly compared with the experimental pattern and the modeling structure can be optimized by the RMC procedure. We have applied the present method to crystalline LiMn2O4 and found differences in the distortion of MnO6 octahedra for each Mn valence.