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 13
Histograms of the C_gap values for the subdatasets containing no anions closer to each other than to the central cation (left, 333 structures) and structures that exhibit this feature (right, 705 structures). The width of the bins was calculated using the Freedman–Diaconis rule for the subdataset without shorter anion–anion distances.

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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