Результаты исследований: Научные публикации в периодических изданиях › статья › Рецензирование
Density Functional Theory Simulation of the Hydrogen Bonding System in Sampleite. / Panikorovskii, T.L.; Yakovenchuk, V.N.; Pakhomovsky, Y.A.; Konoplyova, N.G.; Ivanyuk, G.Y.; Antonov, A.A.; Shilovskikh, V.V.; Krivovichev, S.
в: Geology of Ore Deposits, Том 66, № 8, 2024, стр. 1201-1213.Результаты исследований: Научные публикации в периодических изданиях › статья › Рецензирование
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TY - JOUR
T1 - Density Functional Theory Simulation of the Hydrogen Bonding System in Sampleite
AU - Panikorovskii, T.L.
AU - Yakovenchuk, V.N.
AU - Pakhomovsky, Y.A.
AU - Konoplyova, N.G.
AU - Ivanyuk, G.Y.
AU - Antonov, A.A.
AU - Shilovskikh, V.V.
AU - Krivovichev, S.
N1 - Export Date: 01 November 2025; Cited By: 0; Correspondence Address: T.L. Panikorovskii; Kola Science Center, Russian Academy of Sciences, Apatity, 184200, Russian Federation; email: taras.panikorovskii@ksc.ru
PY - 2024
Y1 - 2024
N2 - Abstract: The article presents a crystal-chemical description of the second occurrence of the P21/n modification of sampleite, NaCaCu5(PO4)4Cl·5H2O, discovered at the Kester tin deposit. The formation of this mineral is genetically associated with low-temperature oxidation processes of primary copper, zinc, and tin sulfides, as well as with the formation of later Cu- and Zn-phosphates such as batagayite, epifanovite, and sergeysmirnovite. The positions of hydrogen atoms in the structure of sampleite were calculated using the density functional theory method. To assess the reliability of the theoretical calculations, a comparison between the actual and theoretical IR spectra was conducted. Sampleite formed during the hydrothermal alteration stage of Sn, Cu, and Zn sulfide minerals and coexisted with epifanovite, NaCaCu5(PO4)4[AsO2(OH)2]·7H2O. Epifanovite is undoubtedly a later mineral but has a lower structural complexity (IG, total) of 474.24 bits/cell, compared to sampleite, which has a complexity of 933.32 bits/cell. © 2025 Elsevier B.V., All rights reserved.
AB - Abstract: The article presents a crystal-chemical description of the second occurrence of the P21/n modification of sampleite, NaCaCu5(PO4)4Cl·5H2O, discovered at the Kester tin deposit. The formation of this mineral is genetically associated with low-temperature oxidation processes of primary copper, zinc, and tin sulfides, as well as with the formation of later Cu- and Zn-phosphates such as batagayite, epifanovite, and sergeysmirnovite. The positions of hydrogen atoms in the structure of sampleite were calculated using the density functional theory method. To assess the reliability of the theoretical calculations, a comparison between the actual and theoretical IR spectra was conducted. Sampleite formed during the hydrothermal alteration stage of Sn, Cu, and Zn sulfide minerals and coexisted with epifanovite, NaCaCu5(PO4)4[AsO2(OH)2]·7H2O. Epifanovite is undoubtedly a later mineral but has a lower structural complexity (IG, total) of 474.24 bits/cell, compared to sampleite, which has a complexity of 933.32 bits/cell. © 2025 Elsevier B.V., All rights reserved.
KW - copper phosphate–arsenate
KW - crystal structure
KW - density functional theory simulation
KW - hydrogen bonding
KW - Kester deposit
KW - sampleite
KW - Arsenate minerals
KW - Crystal atomic structure
KW - Hydrogen
KW - Phosphates
KW - Sulfide minerals
KW - Tin deposits
KW - Zinc alloys
KW - Zinc deposits
KW - Zinc sulfide
KW - Bit cell
KW - Bonding systems
KW - Copper phosphate
KW - Copper phosphate–arsenate
KW - Crystals structures
KW - Density functional theory simulations
KW - Low-temperature oxidation
KW - N-modification
KW - Sampleite
KW - Hydrogen bonds
KW - copper
KW - hydrogen
KW - ore deposit
KW - phosphate
KW - simulation
KW - sulfide
KW - theoretical study
KW - tin
KW - zinc
U2 - 10.1134/S1075701524700260
DO - 10.1134/S1075701524700260
M3 - статья
VL - 66
SP - 1201
EP - 1213
JO - Geology of Ore Deposits
JF - Geology of Ore Deposits
SN - 1075-7015
IS - 8
ER -
ID: 143365803