Fig. 2. (a) Distribution of Li-formation energies in a-Si3N4. The total distribution (black outline) is subdivided based on coordination (pink and turquoise) and trapping site (crosshatched). (b) Li-bond length distribution in the first coordination shell, with the same subdivision as in (a). Histogram bars represent the probability–density estimate ; the distribution is normalised by ∫p(x) dx = 1. (c) Relationship between the Voronoi volumes of the incorporated Li atoms and the formation energies. (d) Schematic representation of the main Li-incorporation configurations in the a-Si3N4 network.
