Full crystal structure, hydrogen bonding and spectroscopic, mechanical and thermodynamic properties of mineral uranopilite
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F68378271%3A_____%2F20%3A00535138" target="_blank" >RIV/68378271:_____/20:00535138 - isvavai.cz</a>
Alternative codes found
RIV/00023272:_____/20:10134908
Result on the web
<a href="https://doi.org/10.1039/d0ra04596a" target="_blank" >https://doi.org/10.1039/d0ra04596a</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1039/d0ra04596a" target="_blank" >10.1039/d0ra04596a</a>
Alternative languages
Result language
angličtina
Original language name
Full crystal structure, hydrogen bonding and spectroscopic, mechanical and thermodynamic properties of mineral uranopilite
Original language description
The determination of the full crystal structure of the uranyl sulfate mineral uranopilite, (UO2)6(SO4)O2(OH)6.14H2O, including the positions of the hydrogen atoms within the corresponding unit cell, has not been feasible to date due to the poor quality of its X-ray diffraction pattern. In this paper, the complete crystal structure of uranopilite is established for the first time by means of first principles solid-state calculations based in density functional theory employing a large plane wave basis set and pseudopotential functions. The computed unit-cell parameters and structural data for the non-hydrogen atoms are in excellent agreement with the available experimental data. The computed X-ray diffraction pattern is also in satisfactory agreement with the experimental pattern.n
Czech name
—
Czech description
—
Classification
Type
J<sub>imp</sub> - Article in a specialist periodical, which is included in the Web of Science database
CEP classification
—
OECD FORD branch
10504 - Mineralogy
Result continuities
Project
<a href="/en/project/GA20-11949S" target="_blank" >GA20-11949S: UNanoCryst: crystallography and mineralogy of supergene weathering products of uraninite at the nanoscale</a><br>
Continuities
I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace
Others
Publication year
2020
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
10
Issue of the periodical within the volume
53
Country of publishing house
GB - UNITED KINGDOM
Number of pages
14
Pages from-to
31947-31960
UT code for WoS article
000565206400031
EID of the result in the Scopus database
2-s2.0-85090947121