High-Pressure Crystal Structures of Pb2CO4 and PbC2O5 with Tetrahedral [CO4] and Pyrocarbonate [C2O5] atomic groups

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High-Pressure Crystal Structures of Pb₂CO₄ and PbC₂O₅ with Tetrahedral [CO₄] and Pyrocarbonate [C₂O₅] atomic groups. / Banaev, Maksim V.; Sagatov, Nursultan E.; Sagatova, Dinara N. et al.

In: ChemistrySelect, Vol. 7, No. 32, e202201940, 26.08.2022.

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

BibTeX

@article{572fc3cf1f73457a88aeb7943a1de85b,

title = "High-Pressure Crystal Structures of Pb2CO4 and PbC2O5 with Tetrahedral [CO4] and Pyrocarbonate [C2O5] atomic groups",

abstract = "The search of the stable intermediate compounds in the system PbO−CO2 have been performed using crystal structure prediction technique in the pressure range of 0–50 GPa. Stable structures were found for the compositions Pb2CO4 and PbC2O5. The earlier known oxy-carbonate Pb2CO4-P212121 was shown to transform at 10 GPa into another oxy-carbonate Pb2CO4-Pnma and than at 22 GPa – into the sp3-hybridized orthocarbonate with the same symmetry. PbC2O5 became thermodynamically stable at almost 10 GPa in the form of the pyrocarbonate structure P21/c. At 35–45 GPa, PbC2O5-P21/c transforms into PbC2O5-Fdd2 with the framework of [CO4] tetrahedra. Another energetically favorable, although dynamically unstable, pyrocarbonate structure PbC2O5-P (Formula presented.) was found in the narrow pressure interval around 10 GPa. We suggest that some analogue of this structure can appear in experiment. One structure, sp3-hybridized Pb2CO4-Pnma, is dynamically and thermally stable at ambient pressure, and therefore can be decompressed and extracted from the high-pressure environment.",

keywords = "crystal structure predictions, crystallchemistry, density functional theory, phase diagram, sp carbonates",

author = "Banaev, {Maksim V.} and Sagatov, {Nursultan E.} and Sagatova, {Dinara N.} and Gavryushkin, {Pavel N.}",

note = "Funding Information: This study was funded by the Russian Science Foundation, project no. 22-23-00925. The calculations were performed using resources provided by the Novosibirsk State University Supercomputer Center. Publisher Copyright: {\textcopyright} 2022 Wiley-VCH GmbH.",

year = "2022",

month = aug,

day = "26",

doi = "10.1002/slct.202201940",

language = "English",

volume = "7",

journal = "ChemistrySelect",

issn = "2365-6549",

publisher = "Wiley-Blackwell",

number = "32",

}

RIS

TY - JOUR

T1 - High-Pressure Crystal Structures of Pb2CO4 and PbC2O5 with Tetrahedral [CO4] and Pyrocarbonate [C2O5] atomic groups

AU - Banaev, Maksim V.

AU - Sagatov, Nursultan E.

AU - Sagatova, Dinara N.

AU - Gavryushkin, Pavel N.

N1 - Funding Information: This study was funded by the Russian Science Foundation, project no. 22-23-00925. The calculations were performed using resources provided by the Novosibirsk State University Supercomputer Center. Publisher Copyright: © 2022 Wiley-VCH GmbH.

PY - 2022/8/26

Y1 - 2022/8/26

N2 - The search of the stable intermediate compounds in the system PbO−CO2 have been performed using crystal structure prediction technique in the pressure range of 0–50 GPa. Stable structures were found for the compositions Pb2CO4 and PbC2O5. The earlier known oxy-carbonate Pb2CO4-P212121 was shown to transform at 10 GPa into another oxy-carbonate Pb2CO4-Pnma and than at 22 GPa – into the sp3-hybridized orthocarbonate with the same symmetry. PbC2O5 became thermodynamically stable at almost 10 GPa in the form of the pyrocarbonate structure P21/c. At 35–45 GPa, PbC2O5-P21/c transforms into PbC2O5-Fdd2 with the framework of [CO4] tetrahedra. Another energetically favorable, although dynamically unstable, pyrocarbonate structure PbC2O5-P (Formula presented.) was found in the narrow pressure interval around 10 GPa. We suggest that some analogue of this structure can appear in experiment. One structure, sp3-hybridized Pb2CO4-Pnma, is dynamically and thermally stable at ambient pressure, and therefore can be decompressed and extracted from the high-pressure environment.

AB - The search of the stable intermediate compounds in the system PbO−CO2 have been performed using crystal structure prediction technique in the pressure range of 0–50 GPa. Stable structures were found for the compositions Pb2CO4 and PbC2O5. The earlier known oxy-carbonate Pb2CO4-P212121 was shown to transform at 10 GPa into another oxy-carbonate Pb2CO4-Pnma and than at 22 GPa – into the sp3-hybridized orthocarbonate with the same symmetry. PbC2O5 became thermodynamically stable at almost 10 GPa in the form of the pyrocarbonate structure P21/c. At 35–45 GPa, PbC2O5-P21/c transforms into PbC2O5-Fdd2 with the framework of [CO4] tetrahedra. Another energetically favorable, although dynamically unstable, pyrocarbonate structure PbC2O5-P (Formula presented.) was found in the narrow pressure interval around 10 GPa. We suggest that some analogue of this structure can appear in experiment. One structure, sp3-hybridized Pb2CO4-Pnma, is dynamically and thermally stable at ambient pressure, and therefore can be decompressed and extracted from the high-pressure environment.

KW - crystal structure predictions

KW - crystallchemistry

KW - density functional theory

KW - phase diagram

KW - sp carbonates

UR - http://www.scopus.com/inward/record.url?scp=85137104999&partnerID=8YFLogxK

U2 - 10.1002/slct.202201940

DO - 10.1002/slct.202201940

M3 - Article

AN - SCOPUS:85137104999

VL - 7

JO - ChemistrySelect

JF - ChemistrySelect

SN - 2365-6549

IS - 32

M1 - e202201940

ER -

ID: 37098052