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 5
Coordination matrices of (a) SNS and (b) the experimentally determined structure of SrFeF₅ with the respective segregation indices Σ_num and Σ_tot and electrostatic imbalances Y_num and Y_tot.

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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