ArticleFaraday discussions2026
Octahedral tilting in halide double perovskites: disentangling lone-pair chemistry and geometric effects.
Article in Faraday discussions, 2026. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Not yet cited in PubMed.
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Abstract
Halide double perovskites (HDPs) have emerged as promising alternatives to their lead-based counterparts. However, their structural dynamics is less explored than that of conventional halide perovskites. In this work, we investigate octahedral tilting at 0 K and the relative stability of tetragonal and cubic phases of a set of 57 HDPs. By combining structural and energetic descriptors with simple geometric metrics, we identify the main trends controlling the stabilization of one-tilt tetragonal phases across this family. We find that both the magnitude of the tilt angles and the energetic preference for tilted phases correlate primarily with the Goldschmidt tolerance factor
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