Uranosphaerite: Crystal structure, hydrogen bonding, mechanics, infrared and Raman spectroscopy and thermodynamics
Result description
A detailed structural, spectroscopic, mechanical and thermodynamic characterization of the bismuth uranyloxide hydroxy-hydrate mineral uranosphaerite, Bi(UO2)O2OH is obtained using the X-ray diffraction and infrared and Raman spectroscopic techniques and first principles solid-state methods based on density functional theory employing plane wave basis sets and pseudopotentials. The full crystal structure of uranosphaerite, including the positions of the hydrogen atoms within the corresponding unit cell, is determined by the first time from X-ray diffraction data taken from a natural crystal samp le from Menzenschwand uranium deposit (Germany). The crystal structure obtained from X-ray diffraction is confirmed by using the first principles methodology.
Keywords
spent nuclear fueluranosphaeritecrystal structureX-ray diffractionspectroscopyfirst principles methodsmechanical propertiesthermodynamic properties
The result's identifiers
Result code in IS VaVaI
Alternative codes found
RIV/00216208:11310/20:10417273
Result on the web
DOI - Digital Object Identifier
Alternative languages
Result language
angličtina
Original language name
Uranosphaerite: Crystal structure, hydrogen bonding, mechanics, infrared and Raman spectroscopy and thermodynamics
Original language description
A detailed structural, spectroscopic, mechanical and thermodynamic characterization of the bismuth uranyloxide hydroxy-hydrate mineral uranosphaerite, Bi(UO2)O2OH is obtained using the X-ray diffraction and infrared and Raman spectroscopic techniques and first principles solid-state methods based on density functional theory employing plane wave basis sets and pseudopotentials. The full crystal structure of uranosphaerite, including the positions of the hydrogen atoms within the corresponding unit cell, is determined by the first time from X-ray diffraction data taken from a natural crystal samp le from Menzenschwand uranium deposit (Germany). The crystal structure obtained from X-ray diffraction is confirmed by using the first principles methodology.
Czech name
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Czech description
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Classification
Type
Jimp - Article in a specialist periodical, which is included in the Web of Science database
CEP classification
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OECD FORD branch
10504 - Mineralogy
Result continuities
Project
LO1603: Centre of Technology and Advanced Structure Analysis of Materials with Application Impact
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
Journal of Physics and Chemistry of Solids
ISSN
0022-3697
e-ISSN
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Volume of the periodical
141
Issue of the periodical within the volume
June
Country of publishing house
GB - UNITED KINGDOM
Number of pages
18
Pages from-to
1-18
UT code for WoS article
000527363800014
EID of the result in the Scopus database
2-s2.0-85079534874
Basic information
Result type
Jimp - Article in a specialist periodical, which is included in the Web of Science database
OECD FORD
Mineralogy
Year of implementation
2020