Crystal structure, infrared spectrum and elastic anomalies in tuperssuatsiaite

0537845 - FZÚ 2021 RIV GB eng J - Článek v odborném periodiku
Colmenero, F. - Sejkora, J. - Plášil, Jakub
Crystal structure, infrared spectrum and elastic anomalies in tuperssuatsiaite.
Scientific Reports. Roč. 10, č. 1 (2020), s. 1-14, č. článku 7510. ISSN 2045-2322. E-ISSN 2045-2322
Grant CEP: GA MŠMT(CZ) LO1603
Institucionální podpora: RVO:68378271
Klíčová slova: tuperssuatsiaite * crystal structure * infrared spectrum * elastic anomalies * compressibility
Obor OECD: Mineralogy
Impakt faktor: 4.380, rok: 2020
Způsob publikování: Open access

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.
Trvalý link: http://hdl.handle.net/11104/0315678