The Effect of Hydrostatic Compression on the Crystal Structure of Glycinium Phosphite Full article
| Journal |
Acta Crystallographica Section B: Structural Science, Crystal Engineering and Materials
ISSN: 2052-5192 , E-ISSN: 2052-5206 |
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| Output data | Year: 2022, Volume: 78, Number: 5, Pages: 756–762 Pages count : 7 DOI: 10.1107/S2052520622008289 | ||||||
| Tags | glycinium phosphite; ferroelectrics; high pressure; X-ray diffraction; DFT; hydrogen bonds | ||||||
| Authors |
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| Affiliations |
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Funding (2)
| 1 | Ministry of Science and Higher Education of the Russian Federation | 0239-2021-0002 |
| 2 | Ministry of Science and Higher Education of the Russian Federation | Приоритет 2030 |
Abstract:
Crystal structure of glycinium phosphite was studied in the pressure range from ambient to 6.5 GPa at room temperature by single-crystal X-ray diffraction. The changes in the unit cell volume and parameters were continuous and anisotropic. The major compression was observed normal to the direction of the spontaneous polarization that occurs in this structure during a ferroelectric phase transition on cooling, whereas the structural compression along the b axis coinciding with the 21 axis was almost zero. The effect of pressure on the hydrogen bonds linking the H2PO3 tetrahedra into zig-zag chains along the c axis was different from that on the hydrogen bonds connecting the glycinium cations with the H2PO3 tetrahedra in the (b x c) plane. The discontinuous changes in the geometries of selected hydrogen bonds at about 1.21 GPa may be an evidence of a phase transition, e.g. into a ferroelectric phase with ordered positions of protons. The anisotropy of compression of the GPI in the ferroelectric state (at 0 K) was studied using DFT calculations taking into account the dispersive van der Waals interactions. The calculations predicted negative linear compressibility along the b axis.
Cite:
Bogdanov N.E.
, Korabel'nikov D.V.
, Fedorov I.A.
, Zakharov B.A.
, Boldyreva E.V.
The Effect of Hydrostatic Compression on the Crystal Structure of Glycinium Phosphite
Acta Crystallographica Section B: Structural Science, Crystal Engineering and Materials. 2022. V.78. N5. P.756–762. DOI: 10.1107/S2052520622008289 WOS Scopus РИНЦ AN OpenAlex
The Effect of Hydrostatic Compression on the Crystal Structure of Glycinium Phosphite
Acta Crystallographica Section B: Structural Science, Crystal Engineering and Materials. 2022. V.78. N5. P.756–762. DOI: 10.1107/S2052520622008289 WOS Scopus РИНЦ AN OpenAlex
Dates:
| Submitted: | Jun 7, 2022 |
| Accepted: | Aug 19, 2022 |
| Published print: | Oct 1, 2022 |
Identifiers:
| Web of science: | WOS:000865948500006 |
| Scopus: | 2-s2.0-85175963877 |
| Elibrary: | 53769545 |
| Chemical Abstracts: | 2022:2574190 |
| OpenAlex: | W4294025896 |