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The Effect of Hydrostatic Compression on the Crystal Structure of Glycinium Phosphite Научная публикация

Журнал Acta Crystallographica Section B: Structural Science, Crystal Engineering and Materials
ISSN: 2052-5192 , E-ISSN: 2052-5206
Вых. Данные Год: 2022, Том: 78, Номер: 5, Страницы: 756–762 Страниц : 7 DOI: 10.1107/S2052520622008289
Ключевые слова glycinium phosphite; ferroelectrics; high pressure; X-ray diffraction; DFT; hydrogen bonds
Авторы Bogdanov Nikita E. 1,2 , Korabel'nikov Dmitry V. 3 , Fedorov Igor A. 3 , Zakharov Boris A. 1,2 , Boldyreva Elena V. 1,2
Организации
1 Boreskov Institute of Catalysis SB RAS, Lavrentiev Ave. 5, Novosibirsk, 630090, Russian Federation
2 Novosibirsk State University, Pirogova str, 2, Novosibirsk, 630090, Russian Federation
3 Institute of Fundamental Sciences, Kemerovo State University, Krasnaya 6, Kemerovo 650000, Russian Federation

Информация о финансировании (2)

1 Министерство науки и высшего образования Российской Федерации (с 15 мая 2018) 0239-2021-0002
2 Министерство науки и высшего образования Российской Федерации (с 15 мая 2018) Приоритет 2030

Реферат: 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.
Библиографическая ссылка: 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 CAPlus OpenAlex
Даты:
Поступила в редакцию: 7 июн. 2022 г.
Принята к публикации: 19 авг. 2022 г.
Опубликована в печати: 1 окт. 2022 г.
Идентификаторы БД:
Web of science: WOS:000865948500006
Scopus: 2-s2.0-85175963877
РИНЦ: 53769545
Chemical Abstracts: 2022:2574190
OpenAlex: W4294025896
Цитирование в БД:
БД Цитирований
Web of science 3
РИНЦ 3
OpenAlex 3
Scopus 3
Альметрики: