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Figure 2
Workflow for generating the model structures for the theoretical calculations. Experimentally determined mixed K–Na occupancies were idealized to either fully populated K or Na sites. Orthogonal supercells were used for the EEM calculations (refer to Table 5[link]). The labels `Na' and `K' indicate the species considered as the monovalent cation in the corresponding systems. The assignments of the calcium atoms in both the cyclo- and the oligosilicate remained unaltered.

Journal logoSTRUCTURAL SCIENCE
CRYSTAL ENGINEERING
MATERIALS
ISSN: 2052-5206
Volume 80| Part 5| October 2024|
https://doi.org/10.1107/S2052520624007352
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