Exploring the Impact of Lone Pairs on the Structural Features of Alkaline‐Earth (A) Transition‐Metal (M,M’) Chalcogenides (Q) AMM'Q<sub>3</sub>
Katharina Eickmeier, Ruben Poschkamp, Richard Dronskowski, Simon Steinberg
Abstract
Abstract Understanding electronic structures is decisive for the design of solid‐state materials, as its knowledge is providing invaluable information regarding the chemical and physical properties. One aspect of steady interest in electronic structure theory is the influence of lone pairs on the structural arrangements in a given solid. Herein, we report on explorations of the impact of lone pairs on the structural features of members belonging to a prolific family of alkaline‐earth‐metal (A) transition‐metal (M,M’) chalcogenides (Q). The outcome indicates that the aspects controlling the structural preferences in the inspected AMM'Q 3 ‐type tellurides are rather subtle. In addition to the results of our first‐principles‐based investigations, we also provide a brief overview about the structural features for these tellurides including two new representatives which have been obtained from high‐temperature solid‐state reactions for the very first time.