Hydrogen bonding and structural complexity of the Cu3(AsO4)(OH)3 polymorphs (clinoclase, gilmarite): a?theoretical?study

摘要

Density functional theory (DFT) is used to determine positions of H atoms and to investigate hydrogen bonding in the crystal structures of two polymorphs of Cu3(AsO4)(OH)3: clinoclase and gilmarite. Hydrogen bonds in clinoclase involve interactions between hydroxyl groups and O atoms of arsenate tetrahedra, whereas the crystal structure of gilmarite features OHxe2x80xa6OH bonding, which is rather uncommon in copper hydroxy-oxysalts. Information-based parameters of structural complexity for clinoclase and gilmarite show that the former is more complex (IG,total