Understanding and rationalizing the structure of ionic solids by computational application of Beck's extended coordination number rule

Langer, N.; Kohlmann, H.

doi:10.1107/S2052520626001794

Acta Crystallographica Section B
Acta Crystallographica
Section B STRUCTURAL SCIENCE, CRYSTAL ENGINEERING AND MATERIALS

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Figure 11
Rationalization power (including agreement between SNS and experimentally determined structure as well as explainability via electrostatic imbalance) of Beck's extended CN rule in subdatasets for each chemical element. The number on the top left of each element indicates the agreement which is also represented by the filling. The number on the bottom right corresponds to the size of the subdataset for the respective chemical elements. Elements for which no data was available are colored gray.

STRUCTURAL SCIENCE
CRYSTAL ENGINEERING
MATERIALS

ISSN: 2052-5206

Volume 82| Part 2| April 2026| Pages 224-236

https://doi.org/10.1107/S2052520626001794

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