Rietveld Analysis of Elpidite Framework Flexibility Using in Situ Powder XRD Data of Thermally Treated Samples
The present study demonstrates the capabilities of the Rietveld procedure to track the structural transformations and framework flexibility on the example of the natural water-containing zirconosilicate elpidite, subjected (in bulk) to thermal treatment from room temperature to 300 °C. The methodolo...
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| Format: | Article |
| Language: | English |
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MDPI AG
2020-07-01
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| Series: | Minerals |
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| Online Access: | https://www.mdpi.com/2075-163X/10/7/639 |
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| author | Vladislav V. Kostov-Kytin Thomas N. Kerestedjian |
| author_facet | Vladislav V. Kostov-Kytin Thomas N. Kerestedjian |
| author_sort | Vladislav V. Kostov-Kytin |
| collection | DOAJ |
| description | The present study demonstrates the capabilities of the Rietveld procedure to track the structural transformations and framework flexibility on the example of the natural water-containing zirconosilicate elpidite, subjected (in bulk) to thermal treatment from room temperature to 300 °C. The methodological approach to the performed refinements and the obtained results are in accordance with the previously reported data from in situ single crystal X-ray diffraction studies on heated samples of the same mineral. More light has been drawn on the temperature interval in which the non-reconstructive topotactic phase transition occurs upon partial dehydration. The framework flexibility observed as a response to the water loss and subsequent thermal expansion was evaluated in terms of intentionally introduced set of geometric parameters characterizing the spatial orientation of symmetrically related zirconium octahedra in the structure, the coordination polyhedra volumes, their distortion indices, and bond angle variances. |
| first_indexed | 2024-03-10T18:23:11Z |
| format | Article |
| id | doaj.art-dd1687c32726460b832bc313db8f71f1 |
| institution | Directory Open Access Journal |
| issn | 2075-163X |
| language | English |
| last_indexed | 2024-03-10T18:23:11Z |
| publishDate | 2020-07-01 |
| publisher | MDPI AG |
| record_format | Article |
| series | Minerals |
| spelling | doaj.art-dd1687c32726460b832bc313db8f71f12023-11-20T07:15:51ZengMDPI AGMinerals2075-163X2020-07-0110763910.3390/min10070639Rietveld Analysis of Elpidite Framework Flexibility Using in Situ Powder XRD Data of Thermally Treated SamplesVladislav V. Kostov-Kytin0Thomas N. Kerestedjian1Institute of Mineralogy and Crystallography, Bulgarian Academy of Sciences, 1113 Sofia, BulgariaGeological Institute, Bulgarian Academy of Science, 1113 Sofia, BulgariaThe present study demonstrates the capabilities of the Rietveld procedure to track the structural transformations and framework flexibility on the example of the natural water-containing zirconosilicate elpidite, subjected (in bulk) to thermal treatment from room temperature to 300 °C. The methodological approach to the performed refinements and the obtained results are in accordance with the previously reported data from in situ single crystal X-ray diffraction studies on heated samples of the same mineral. More light has been drawn on the temperature interval in which the non-reconstructive topotactic phase transition occurs upon partial dehydration. The framework flexibility observed as a response to the water loss and subsequent thermal expansion was evaluated in terms of intentionally introduced set of geometric parameters characterizing the spatial orientation of symmetrically related zirconium octahedra in the structure, the coordination polyhedra volumes, their distortion indices, and bond angle variances.https://www.mdpi.com/2075-163X/10/7/639elpiditemicroporous zirconosilicateheteropolyhedral framework flexibilityphase transitionRietveld analysisin situ powder XRD |
| spellingShingle | Vladislav V. Kostov-Kytin Thomas N. Kerestedjian Rietveld Analysis of Elpidite Framework Flexibility Using in Situ Powder XRD Data of Thermally Treated Samples Minerals elpidite microporous zirconosilicate heteropolyhedral framework flexibility phase transition Rietveld analysis in situ powder XRD |
| title | Rietveld Analysis of Elpidite Framework Flexibility Using in Situ Powder XRD Data of Thermally Treated Samples |
| title_full | Rietveld Analysis of Elpidite Framework Flexibility Using in Situ Powder XRD Data of Thermally Treated Samples |
| title_fullStr | Rietveld Analysis of Elpidite Framework Flexibility Using in Situ Powder XRD Data of Thermally Treated Samples |
| title_full_unstemmed | Rietveld Analysis of Elpidite Framework Flexibility Using in Situ Powder XRD Data of Thermally Treated Samples |
| title_short | Rietveld Analysis of Elpidite Framework Flexibility Using in Situ Powder XRD Data of Thermally Treated Samples |
| title_sort | rietveld analysis of elpidite framework flexibility using in situ powder xrd data of thermally treated samples |
| topic | elpidite microporous zirconosilicate heteropolyhedral framework flexibility phase transition Rietveld analysis in situ powder XRD |
| url | https://www.mdpi.com/2075-163X/10/7/639 |
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