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Novel High-Temperature Modification of Belomarinaite KNaSO4: Crystal Structure and Thermal Order–Disorder Phase Transitions. / Shablinskii, Andrey; Bubnova, Rimma; Shorets, Olga; Krzhizhanovskaya, Maria; Volkov, Sergey; Filatov, Stanislav.

In: Crystals, Vol. 14, No. 1, 27, 01.2024.

Research output: Contribution to journal › Article › peer-review

Harvard

Shablinskii, A, Bubnova, R, Shorets, O, Krzhizhanovskaya, M, Volkov, S & Filatov, S 2024, 'Novel High-Temperature Modification of Belomarinaite KNaSO4: Crystal Structure and Thermal Order–Disorder Phase Transitions', Crystals, vol. 14, no. 1, 27. https://doi.org/10.3390/cryst14010027

APA

Shablinskii, A., Bubnova, R., Shorets, O., Krzhizhanovskaya, M., Volkov, S., & Filatov, S. (2024). Novel High-Temperature Modification of Belomarinaite KNaSO4: Crystal Structure and Thermal Order–Disorder Phase Transitions. Crystals, 14(1), [27]. https://doi.org/10.3390/cryst14010027

Vancouver

Shablinskii A, Bubnova R, Shorets O, Krzhizhanovskaya M, Volkov S, Filatov S. Novel High-Temperature Modification of Belomarinaite KNaSO4: Crystal Structure and Thermal Order–Disorder Phase Transitions. Crystals. 2024 Jan;14(1). 27. https://doi.org/10.3390/cryst14010027

Author

Shablinskii, Andrey ; Bubnova, Rimma ; Shorets, Olga ; Krzhizhanovskaya, Maria ; Volkov, Sergey ; Filatov, Stanislav. / Novel High-Temperature Modification of Belomarinaite KNaSO4: Crystal Structure and Thermal Order–Disorder Phase Transitions. In: Crystals. 2024 ; Vol. 14, No. 1.

BibTeX

@article{60d20478f7914b9498744d0cc3324461,
title = "Novel High-Temperature Modification of Belomarinaite KNaSO4: Crystal Structure and Thermal Order–Disorder Phase Transitions",
abstract = "Belomarinaite KNaSO4 (space group P3m1, a = 5.6072(3), c = 7.1781(4) {\AA} and Z = 2) has been studied by high-temperature single crystal X-ray diffraction. The K and Na atoms are disordered, and M1(1c) and M2(1b) sites merge into an M1(2d)(K50%/Na50%) site with increasing temperature, and novel translationsgleiche phase transition of belomarinaite KNaSO4 (P3m1 → P-3m1) was revealed at 123 °C. Then, the temperature increase leads to phase transition of (Formula presented.) -polymorph of KNaSO4 to α-KNaSO4 (P63/mmc) at 446 °C, and sodium and potassium atoms in K1(1a) and Na1(1b) sites merged into an M4(2a)(K50%/Na50%) site. Crystal structures of KNaSO4 were refined at 300, 500 and 750 °C to R1 = 0.057, 0.056 and 0.048, respectively. The BVS maps and bond-valence energy landscape (BVEL) have been calculated, and the probability of the Na+ migration has been predicted using structural data for belomarinaite at 25 °C. The Na+ ion migration can occur at 2.14 eV in the ab plane and 2.80 eV along the c axis at 25 °C.",
keywords = "belomarinaite, crystal structure, phase transition, sulfates, thermal behavior",
author = "Andrey Shablinskii and Rimma Bubnova and Olga Shorets and Maria Krzhizhanovskaya and Sergey Volkov and Stanislav Filatov",
year = "2024",
month = jan,
doi = "10.3390/cryst14010027",
language = "English",
volume = "14",
journal = "Crystals",
issn = "2073-4352",
publisher = "MDPI AG",
number = "1",

}

RIS

TY - JOUR

T1 - Novel High-Temperature Modification of Belomarinaite KNaSO4: Crystal Structure and Thermal Order–Disorder Phase Transitions

AU - Shablinskii, Andrey

AU - Bubnova, Rimma

AU - Shorets, Olga

AU - Krzhizhanovskaya, Maria

AU - Volkov, Sergey

AU - Filatov, Stanislav

PY - 2024/1

Y1 - 2024/1

N2 - Belomarinaite KNaSO4 (space group P3m1, a = 5.6072(3), c = 7.1781(4) Å and Z = 2) has been studied by high-temperature single crystal X-ray diffraction. The K and Na atoms are disordered, and M1(1c) and M2(1b) sites merge into an M1(2d)(K50%/Na50%) site with increasing temperature, and novel translationsgleiche phase transition of belomarinaite KNaSO4 (P3m1 → P-3m1) was revealed at 123 °C. Then, the temperature increase leads to phase transition of (Formula presented.) -polymorph of KNaSO4 to α-KNaSO4 (P63/mmc) at 446 °C, and sodium and potassium atoms in K1(1a) and Na1(1b) sites merged into an M4(2a)(K50%/Na50%) site. Crystal structures of KNaSO4 were refined at 300, 500 and 750 °C to R1 = 0.057, 0.056 and 0.048, respectively. The BVS maps and bond-valence energy landscape (BVEL) have been calculated, and the probability of the Na+ migration has been predicted using structural data for belomarinaite at 25 °C. The Na+ ion migration can occur at 2.14 eV in the ab plane and 2.80 eV along the c axis at 25 °C.

AB - Belomarinaite KNaSO4 (space group P3m1, a = 5.6072(3), c = 7.1781(4) Å and Z = 2) has been studied by high-temperature single crystal X-ray diffraction. The K and Na atoms are disordered, and M1(1c) and M2(1b) sites merge into an M1(2d)(K50%/Na50%) site with increasing temperature, and novel translationsgleiche phase transition of belomarinaite KNaSO4 (P3m1 → P-3m1) was revealed at 123 °C. Then, the temperature increase leads to phase transition of (Formula presented.) -polymorph of KNaSO4 to α-KNaSO4 (P63/mmc) at 446 °C, and sodium and potassium atoms in K1(1a) and Na1(1b) sites merged into an M4(2a)(K50%/Na50%) site. Crystal structures of KNaSO4 were refined at 300, 500 and 750 °C to R1 = 0.057, 0.056 and 0.048, respectively. The BVS maps and bond-valence energy landscape (BVEL) have been calculated, and the probability of the Na+ migration has been predicted using structural data for belomarinaite at 25 °C. The Na+ ion migration can occur at 2.14 eV in the ab plane and 2.80 eV along the c axis at 25 °C.

KW - belomarinaite

KW - crystal structure

KW - phase transition

KW - sulfates

KW - thermal behavior

UR - https://www.mendeley.com/catalogue/5fb020cb-0515-3832-b7bd-0f4cacc95f96/

U2 - 10.3390/cryst14010027

DO - 10.3390/cryst14010027

M3 - Article

VL - 14

JO - Crystals

JF - Crystals

SN - 2073-4352

IS - 1

M1 - 27

ER -

ID: 126750115