Crystal structure, hydrogen bonding, mechanical properties and Raman spectrum of the lead uranyl silicate monohydrate mineral kasolite
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F68378271%3A_____%2F19%3A00519093" target="_blank" >RIV/68378271:_____/19:00519093 - isvavai.cz</a>
Alternative codes found
RIV/00023272:_____/19:10134423
Result on the web
<a href="http://hdl.handle.net/11104/0304114" target="_blank" >http://hdl.handle.net/11104/0304114</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1039/c9ra02931a" target="_blank" >10.1039/c9ra02931a</a>
Alternative languages
Result language
angličtina
Original language name
Crystal structure, hydrogen bonding, mechanical properties and Raman spectrum of the lead uranyl silicate monohydrate mineral kasolite
Original language description
The crystal structure, hydrogen bonding, mechanical properties and Raman spectrum of the lead uranyl silicate monohydrate mineral kasolite, Pb(UO2)(SiO4).H2O, are investigated by means of first-principles solid-state methods based on density functional theory using plane waves and pseudopotentials. The computed unit cell parameters, bond lengths and angles and X-ray powder pattern of kasolite are found to be in very good agreement with their experimental counterparts. The mechanical properties and mechanical stability of the structure of kasolite are studied using the finite deformation technique . The experimental Raman spectrum of kasolite is recorded from a natural mineral sample from the Jánská vein, Příbram base metal ore district, Czech Republic, and determined by using density functional perturbation theory.
Czech name
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Czech description
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Classification
Type
J<sub>imp</sub> - Article in a specialist periodical, which is included in the Web of Science database
CEP classification
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OECD FORD branch
10505 - Geology
Result continuities
Project
<a href="/en/project/LO1603" target="_blank" >LO1603: Centre of Technology and Advanced Structure Analysis of Materials with Application Impact</a><br>
Continuities
P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)
Others
Publication year
2019
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
RSC Advances
ISSN
2046-2069
e-ISSN
—
Volume of the periodical
9
Issue of the periodical within the volume
27
Country of publishing house
GB - UNITED KINGDOM
Number of pages
12
Pages from-to
15323-15334
UT code for WoS article
000470161800026
EID of the result in the Scopus database
2-s2.0-85065963769