Hydrogen bonding and structural complexity in the Cu5(PO4)2(OH)4 polymorphs (pseudomalachite, ludjibaite, reichenbachite): combined experimental and theoretical study

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11 Citations (Scopus)

Abstract

© 2016 Springer Science+Business Media New YorkHydrogen bonding in the Cu5(PO4)2(OH)4 polymorphs pseudomalachite, ludjibaite and reichenbachite has been studied by low-temperature single-crystal X-ray diffraction (XRD; pseudomalachite) and solid-state density functional theory (DFT; pseudomalachite, ludjibaite, reichenbachite) calculations. Pseudomalachite at 100 K is monoclinic, P21/c, a = 4.4436(4), b = 5.7320(5), c = 16.9300(15) Å, β = 91.008(8)°, V = 431.15(7) Å3 and Z = 2. The structure has been refined to R1 = 0.025 for 1383 unique observed reflections with |Fo| ≥ 4σF. DFT calculations were done with the CRYSTAL14 software package. For pseudomalachite, the difference between the calculated and experimental H sites does not exceed 0.152 Å. Structural configurations around hydroxyl groups in all three polymorphs show many similarities. Each OH5 group is involved in a three-center (bifurcated) hydrogen bond with the H···A distances in the range of 2.141–2.460 Å and the D–H···A angles in the range of 122.41
Original languageEnglish
Pages (from-to)1715-1723
Number of pages9
JournalStructural Chemistry
DOIs
Publication statusPublished - 20 Aug 2016

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