DFT Modeling of the Hydrogen Bonding System in Sampleite

The article provides a crystal chemical description of the second find of the P21/n modification of NaCaCu5(PO4)4Cl∙5H2O sampleite found at the Kester tin ore deposit. The mineral formation is genetically related to low-temperature oxidation processes of primary copper, zinc, and tin sulfides as wel...

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Veröffentlicht in:Zapiski RMO (Proceedings of the Russian Mineralogical Society) 2023-09, Vol.CLII (5), p.83-99
Hauptverfasser: Panikorovskii, T. L., Yakovenchuk, V. N., Pakhomovsky, Ya. A., Konoplyova, N. G., Ivanyuk, G. Yu, Antonov, A. A., Shilovskikh, V. V., Krivovichev, S. V.
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Sprache:eng
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Zusammenfassung:The article provides a crystal chemical description of the second find of the P21/n modification of NaCaCu5(PO4)4Cl∙5H2O sampleite found at the Kester tin ore deposit. The mineral formation is genetically related to low-temperature oxidation processes of primary copper, zinc, and tin sulfides as well as to the formation of later Cu-, Zn-phosphates such as batagayite, epifanovite and sergeysmirnovite. The positions of hydrogen atoms in the structure of sampleite have been calculated with the DFT-method. The comparison of the real and theoretical IR spectra was carried out as an assessment of the reliability of the theoretical calculations. Sampleite was formed at the stage of hydrothermal alteration of Sn, Cu and Zn sulfide minerals and co-exists with epifanovite NaCaCu5(PO4)4[AsO2(OH)2]∙7H2O, which is undoubtedly a later one, but has a lower complexity (IG,total), 474.24 than sampleite 933.32 (bit/cel).
ISSN:0869-6055
2658-4352
DOI:10.31857/S0869605523050052