Rationalization of the crystal structure of eudidymite NaBe[SiO]·HO in light of the extended Zintl-Klemm concept.

The structure of eudidymite is described in light of the extended Zintl-Klemm concept which considers that Na and Be atoms transfer their six valence electrons to the six Si atoms, converting them into Ψ-P which forms a skeleton characteristic of pentels (Group 15 elements) and is similar to that described in the compound (NH)Ge[GeO] when analysed in the same manner. The Si skeleton is formed of bilayers that are connected through BeO groups which are in fact fragments of the β-BeO structure which bridge the two contiguous Si-bilayers by sharing O atoms. In this context, the Be atoms play a dual role, i.e. on the one hand converting the Si atoms into Ψ-P, on the other hand replicating fragments of its own β-BeO structure. The Be atoms partially reproduce their own structure despite it being enclosed in a more complex network such as in NaBe[SiO]·HO. Calculations of the ionic strength I considering Si as Ψ-P is energetically more favourable than when I is calculated on the basis of tetravalent Si in the silicate, justifying this new approach of developing the theory of pseudo-structure generation. This approach offers a major new development in the study of crystal structures.