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Crystal structures and P–T phase diagrams of SrC2O5 and BaC2O5. / Sagatova, Dinara N; Gavryushkin, Pavel N; Sagatov, Nursultan E et al.

In: Journal of Computational Chemistry, Vol. 44, No. 32, 15.12.2023, p. 2453-2460.

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

Harvard

Sagatova, DN, Gavryushkin, PN, Sagatov, NE & Banaev, MV 2023, 'Crystal structures and P–T phase diagrams of SrC2O5 and BaC2O5', Journal of Computational Chemistry, vol. 44, no. 32, pp. 2453-2460. https://doi.org/10.1002/jcc.27210

APA

Sagatova, D. N., Gavryushkin, P. N., Sagatov, N. E., & Banaev, M. V. (2023). Crystal structures and P–T phase diagrams of SrC2O5 and BaC2O5. Journal of Computational Chemistry, 44(32), 2453-2460. https://doi.org/10.1002/jcc.27210

Vancouver

Sagatova DN, Gavryushkin PN, Sagatov NE, Banaev MV. Crystal structures and P–T phase diagrams of SrC2O5 and BaC2O5. Journal of Computational Chemistry. 2023 Dec 15;44(32):2453-2460. doi: 10.1002/jcc.27210

Author

Sagatova, Dinara N ; Gavryushkin, Pavel N ; Sagatov, Nursultan E et al. / Crystal structures and P–T phase diagrams of SrC2O5 and BaC2O5. In: Journal of Computational Chemistry. 2023 ; Vol. 44, No. 32. pp. 2453-2460.

BibTeX

@article{467bef64281d46e294ed38716a2b4d62,
title = "Crystal structures and P–T phase diagrams of SrC2O5 and BaC2O5",
abstract = "In this study, we present the results of a search for new stable structures of SrC2O5 and BaC2O5 in the pressure range of 0–100 GPa based on the density functional theory and crystal structure prediction approaches. We have shown that the recently synthesized pyrocarbonate structure SrC2O5-P21/c is thermodynamically stable for both SrC2O5 and BaC2O5. Thus, SrC2O5-P21/c is stable relative to decomposition reaction above 10 GPa, while the lower-pressure stability limit for BaC2O5-P21/c is 5 GPa, which is the lowest value for the formation of pyrocarbonates. For SrC2O5, the following polymorphic transitions were found with increasing pressure: P21/c → Fdd2 at 40 GPa and 1000 K, Fdd2 → C2 at 90 GPa and 1000 K. SrC2O5-Fdd2 and SrC2O5-C2 are characterized by the framework and layered structures of [CO4]4− tetrahedra, respectively. For BaC2O5, with increasing pressure, decomposition of BaC2O5-P21/c into BaCO3 and CO2 is observed at 34 GPa without any polymorphic transitions.",
keywords = "carbonates, crystal structure prediction, density functional theory, orthocarbonates, pyrocarbonates",
author = "Sagatova, {Dinara N} and Gavryushkin, {Pavel N} and Sagatov, {Nursultan E} and Banaev, {Maksim V}",
note = "This study was funded by the Russian Science Foundation, project no. 22‐23‐00925. The computations were performed using resources provided by the Novosibirsk State University Supercomputer Center. {\textcopyright} 2023 Wiley Periodicals LLC.",
year = "2023",
month = dec,
day = "15",
doi = "10.1002/jcc.27210",
language = "English",
volume = "44",
pages = "2453--2460",
journal = "Journal of Computational Chemistry",
issn = "0192-8651",
publisher = "John Wiley & Sons Inc.",
number = "32",

}

RIS

TY - JOUR

T1 - Crystal structures and P–T phase diagrams of SrC2O5 and BaC2O5

AU - Sagatova, Dinara N

AU - Gavryushkin, Pavel N

AU - Sagatov, Nursultan E

AU - Banaev, Maksim V

N1 - This study was funded by the Russian Science Foundation, project no. 22‐23‐00925. The computations were performed using resources provided by the Novosibirsk State University Supercomputer Center. © 2023 Wiley Periodicals LLC.

PY - 2023/12/15

Y1 - 2023/12/15

N2 - In this study, we present the results of a search for new stable structures of SrC2O5 and BaC2O5 in the pressure range of 0–100 GPa based on the density functional theory and crystal structure prediction approaches. We have shown that the recently synthesized pyrocarbonate structure SrC2O5-P21/c is thermodynamically stable for both SrC2O5 and BaC2O5. Thus, SrC2O5-P21/c is stable relative to decomposition reaction above 10 GPa, while the lower-pressure stability limit for BaC2O5-P21/c is 5 GPa, which is the lowest value for the formation of pyrocarbonates. For SrC2O5, the following polymorphic transitions were found with increasing pressure: P21/c → Fdd2 at 40 GPa and 1000 K, Fdd2 → C2 at 90 GPa and 1000 K. SrC2O5-Fdd2 and SrC2O5-C2 are characterized by the framework and layered structures of [CO4]4− tetrahedra, respectively. For BaC2O5, with increasing pressure, decomposition of BaC2O5-P21/c into BaCO3 and CO2 is observed at 34 GPa without any polymorphic transitions.

AB - In this study, we present the results of a search for new stable structures of SrC2O5 and BaC2O5 in the pressure range of 0–100 GPa based on the density functional theory and crystal structure prediction approaches. We have shown that the recently synthesized pyrocarbonate structure SrC2O5-P21/c is thermodynamically stable for both SrC2O5 and BaC2O5. Thus, SrC2O5-P21/c is stable relative to decomposition reaction above 10 GPa, while the lower-pressure stability limit for BaC2O5-P21/c is 5 GPa, which is the lowest value for the formation of pyrocarbonates. For SrC2O5, the following polymorphic transitions were found with increasing pressure: P21/c → Fdd2 at 40 GPa and 1000 K, Fdd2 → C2 at 90 GPa and 1000 K. SrC2O5-Fdd2 and SrC2O5-C2 are characterized by the framework and layered structures of [CO4]4− tetrahedra, respectively. For BaC2O5, with increasing pressure, decomposition of BaC2O5-P21/c into BaCO3 and CO2 is observed at 34 GPa without any polymorphic transitions.

KW - carbonates

KW - crystal structure prediction

KW - density functional theory

KW - orthocarbonates

KW - pyrocarbonates

UR - https://www.scopus.com/record/display.uri?eid=2-s2.0-85168667345&origin=inward&txGid=6d8d18817b6a204fd053a9ab28fa4408

UR - https://www.mendeley.com/catalogue/4d41e690-e8c9-3a78-bd9d-9bebb6eaa7d2/

U2 - 10.1002/jcc.27210

DO - 10.1002/jcc.27210

M3 - Article

C2 - 37610074

VL - 44

SP - 2453

EP - 2460

JO - Journal of Computational Chemistry

JF - Journal of Computational Chemistry

SN - 0192-8651

IS - 32

ER -

ID: 55299358