Hydrogen bonding and structural complexity of cornetite, cornubite, rollandite and yvonite: a theoretical study

Kornyakov I. V., Krivovichev S. V.

Zapiski RMO (Proceedings of the Russian Mineralogical Society). 2020. V. 149. N 2. P. 80-95


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Language: English


Density functional theory has been used to determine positions of hydrogen atoms and to investigate hydrogen-bonding networks in the crystal structures of cornetite, Cu3(PO4)(OH)3, cornubite, Cu5(AsO4)2(OH)4, rollandite, Cu3(AsO4)2 ・ 4H2O, and yvonite, Cu(AsO3OH) ・ 2H2O. While hydrogen bonding in cornetite and cornubite are easy to describe, the hydrogen bonding schemes in the crystal structures of rollandite and yvonite are complex and form one-dimensional hydrogen-bonding networks. Informational-based parameters of structural complexity have been calculated for all hydrated copper arsenates and phosphates in order to estimate the complexity of cornetite, cornubite, rollandite, and yvonite compared to other minerals.

Keywords: cornetite, cornubite, rollandite, yvonite, hydrogen bonding, structural complexity