Crystal structure, infrared spectrum and elastic anomalies in tuperssuatsiaite

Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F68378271%3A_____%2F20%3A00537845" target="_blank" >RIV/68378271:_____/20:00537845 - isvavai.cz</a>
Alternative codes found
RIV/00023272:_____/20:10134901
Result on the web
<a href="http://hdl.handle.net/11104/0315678" target="_blank" >http://hdl.handle.net/11104/0315678</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1038/s41598-020-64481-8" target="_blank" >10.1038/s41598-020-64481-8</a>

Result language
angličtina
Original language name
Crystal structure, infrared spectrum and elastic anomalies in tuperssuatsiaite
Original language description
The full crystal structure of the phyllosilicate mineral tuperssuatsiaite, including the positions of the hydrogen atoms in its unit cell, is determined for the first time by using first-principles solid-state methods. From the optimized structure, its infrared spectrum and elastic properties are determined. The computed infrared spectrum is in excellent agreement with the experimental spectrum recorded from a natural sample from Ilímaussaq alkaline complex (Greenland, Denmark). The elastic behavior of tuperssuatsiaite is found to be extremely anomalous and significant negative compressibilities are found.
Czech name
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Czech description
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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

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

Publication year
2020
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

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