The magnesium uranyl tricarbonate octadecahydrate mineral, bayleyite: Periodic DFT study of its crystal structure, hydrogen bonding, mechanical properties and infrared spectrum
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F68378271%3A_____%2F20%3A00535139" target="_blank" >RIV/68378271:_____/20:00535139 - isvavai.cz</a>
Result on the web
<a href="https://doi.org/10.1016/j.saa.2020.118216" target="_blank" >https://doi.org/10.1016/j.saa.2020.118216</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1016/j.saa.2020.118216" target="_blank" >10.1016/j.saa.2020.118216</a>
Alternative languages
Result language
angličtina
Original language name
The magnesium uranyl tricarbonate octadecahydrate mineral, bayleyite: Periodic DFT study of its crystal structure, hydrogen bonding, mechanical properties and infrared spectrum
Original language description
Bayleyite is a highly hydrated uranyl tricarbonate mineral containing eighteenwater molecules per formula unit. Due to this large water content, the correct description of its crystal structure is a great challenge for the first principles solid state methodology. In this work, the crystal structure, hydrogen bonding, mechanical properties and infrared spectrum of bayleyite, Mg2[UO2(CO3)3] · 18 H2O, have been investigated by means of Periodic Density Functional Theory methods using plane wave basis sets and pseudopotentials. The computed unit-cell parameters, interatomic distances, hydrogen bond ing network geometry and the X-ray powder diffraction pattern of bayleyite reproduce successfully the experimental data, thus confirming the crystal structure determined from X-ray diffraction data.
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
10504 - Mineralogy
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
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
Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy
ISSN
1386-1425
e-ISSN
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Volume of the periodical
234
Issue of the periodical within the volume
June
Country of publishing house
GB - UNITED KINGDOM
Number of pages
11
Pages from-to
1-11
UT code for WoS article
000535905100014
EID of the result in the Scopus database
2-s2.0-85081055989