Quantitative analysis of diffuse electron scattering in the lithium-ion battery cathode material Li 1.2 Ni 0.13 Mn 0.54 Co 0.13 O 2 .

In contrast to perfectly periodic crystals, materials with short-range order produce diffraction patterns that contain both Bragg reflections and diffuse scattering. To understand the influence of short-range order on material properties, current research focuses increasingly on the analysis of diffuse scattering. This article verifies the possibility to refine the short-range order parameters in submicrometre-sized crystals from diffuse scattering in single-crystal electron diffraction data. The approach was demonstrated on Li 1.2 Ni 0.13 Mn 0.54 Co 0.13 O 2 , which is a state-of-the-art cathode material for lithium-ion batteries. The intensity distribution of the 1D diffuse scattering in the electron diffraction patterns of Li 1.2 Ni 0.13 Mn 0.54 Co 0.13 O 2 depends on the number of stacking faults and twins in the crystal. A model of the disorder in Li 1.2 Ni 0.13 Mn 0.54 Co 0.13 O 2 was developed and both the stacking fault probability and the percentage of the different twins in the crystal were refined using an evolutionary algorithm in DISCUS . The approach was applied on reciprocal space sections reconstructed from 3D electron diffraction data since they exhibit less dynamical effects compared with in-zone electron diffraction patterns. A good agreement was achieved between the calculated and the experimental intensity distribution of the diffuse scattering. The short-range order parameters in submicrometre-sized crystals can thus successfully be refined from the diffuse scattering in single-crystal electron diffraction data using an evolutionary algorithm in DISCUS .