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Extensive research of conductivity in the fluorite-like KLn4Mo3O15F (Ln = La, Pr, Nd) rare earth molybdates: theoretical and experimental data. / Orlova, Ekaterina I.; Morkhova, Yelizaveta A.; Egorova, Anastasia V. et al.
In: Physical Chemistry Chemical Physics, Vol. 26, No. 9, 2024, p. 7772-7782.

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

Harvard

Orlova, EI, Morkhova, YA, Egorova, AV, Kabanov, AA, Baldin, ED, Kharitonova, EP, Lyskov, NV, Yapaskurt, VO, Alekseeva, OA, Voronkova, VI & Korona, DV 2024, 'Extensive research of conductivity in the fluorite-like KLn4Mo3O15F (Ln = La, Pr, Nd) rare earth molybdates: theoretical and experimental data', Physical Chemistry Chemical Physics, vol. 26, no. 9, pp. 7772-7782. https://doi.org/10.1039/D3CP06134E

APA

Orlova, E. I., Morkhova, Y. A., Egorova, A. V., Kabanov, A. A., Baldin, E. D., Kharitonova, E. P., Lyskov, N. V., Yapaskurt, V. O., Alekseeva, O. A., Voronkova, V. I., & Korona, D. V. (2024). Extensive research of conductivity in the fluorite-like KLn4Mo3O15F (Ln = La, Pr, Nd) rare earth molybdates: theoretical and experimental data. Physical Chemistry Chemical Physics, 26(9), 7772-7782. https://doi.org/10.1039/D3CP06134E

Vancouver

Orlova EI, Morkhova YA, Egorova AV, Kabanov AA, Baldin ED, Kharitonova EP et al. Extensive research of conductivity in the fluorite-like KLn4Mo3O15F (Ln = La, Pr, Nd) rare earth molybdates: theoretical and experimental data. Physical Chemistry Chemical Physics. 2024;26(9):7772-7782. doi: 10.1039/D3CP06134E

Author

Orlova, Ekaterina I. ; Morkhova, Yelizaveta A. ; Egorova, Anastasia V. et al. / Extensive research of conductivity in the fluorite-like KLn4Mo3O15F (Ln = La, Pr, Nd) rare earth molybdates: theoretical and experimental data. In: Physical Chemistry Chemical Physics. 2024 ; Vol. 26, No. 9. pp. 7772-7782.

BibTeX

@article{fc85ff85fdbe41f4962cac3621d86cba,
title = "Extensive research of conductivity in the fluorite-like KLn4Mo3O15F (Ln = La, Pr, Nd) rare earth molybdates: theoretical and experimental data",
abstract = "The conductive properties of fluorite-like structures KLn4Mo3O15F (Ln = La, Pr, Nd: KLM, KPM, KNM) have been studied theoretically and experimentally. Theoretical studies included the geometrical-topological analysis of voids and channels available for migration of working ions; bond valence site energy calculations of the oxygen ions{\textquoteright} migration energy; quantum-chemical calculations for the estimation of the oxygen vacancies formation energy. Experimental measurements of conductivity were made using impedance spectroscopy and as a function of oxygen partial pressure. The total conductivity was ∼10−3 S cm−1 for KLM and ∼10−2 S cm−1 for KPM and KNM at 800 °C. Measurements with changes in partial pressure proved the mixed nature of electric transport in KLM, KPM, and KNM phases, with predominantly ionic conductivity. The measured ion transference numbers in air reached approximately 0.9 at 800 °C for the KPM and KNM ceramics. Also, evaluated proton transfer numbers were less than 10%, indicating a small contribution to the total conductivity.",
author = "Orlova, {Ekaterina I.} and Morkhova, {Yelizaveta A.} and Egorova, {Anastasia V.} and Kabanov, {Artem A.} and Baldin, {Egor D.} and Kharitonova, {Elena P.} and Lyskov, {Nikolay V.} and Yapaskurt, {Vasiliy O.} and Alekseeva, {Olga A.} and Voronkova, {Valentina I.} and Korona, {Daniil V.}",
note = "The synthesis of polycrystalline samples, ceramics characterization, thermal analysis, impedance spectroscopy data analysis and visualization were performed within the Russian Science Foundation, no. 23-12-00221. The Rietveld refinement data were collected in accordance with the state task for FRC CP RAS, no. 122040500071-0, supported by a subsidy from the Russian Ministry of Science and Higher Education. The SEM and EMPA studies were performed in the Laboratory of Analytical Techniques of High Spatial Resolution, Department of Petrology, Moscow State University. Conductivity measurements of the samples were performed in accordance with the state task for FRC PCP and MC RAS (the state registration number 124013000692-4). N. V. L. acknowledges the project of the HSE Scientific and Educational Group (No. 23-00-001). The A. V. E. is grateful for the partnership Shared Access Center “Composition of Compounds” of the Institute of High Temperature Electrochemistry. Computational facilities of the {\textquoteleft}{\textquoteleft}Zeolite{\textquoteright}{\textquoteright} and {\textquoteleft}{\textquoteleft}Neva{\textquoteright}{\textquoteright} supercomputers (Samara Center for Theoretical Materials Science) were used for DFT calculations.",
year = "2024",
doi = "10.1039/D3CP06134E",
language = "English",
volume = "26",
pages = "7772--7782",
journal = "Physical Chemistry Chemical Physics",
issn = "1463-9076",
publisher = "Royal Society of Chemistry",
number = "9",

}

RIS

TY - JOUR

T1 - Extensive research of conductivity in the fluorite-like KLn4Mo3O15F (Ln = La, Pr, Nd) rare earth molybdates: theoretical and experimental data

AU - Orlova, Ekaterina I.

AU - Morkhova, Yelizaveta A.

AU - Egorova, Anastasia V.

AU - Kabanov, Artem A.

AU - Baldin, Egor D.

AU - Kharitonova, Elena P.

AU - Lyskov, Nikolay V.

AU - Yapaskurt, Vasiliy O.

AU - Alekseeva, Olga A.

AU - Voronkova, Valentina I.

AU - Korona, Daniil V.

N1 - The synthesis of polycrystalline samples, ceramics characterization, thermal analysis, impedance spectroscopy data analysis and visualization were performed within the Russian Science Foundation, no. 23-12-00221. The Rietveld refinement data were collected in accordance with the state task for FRC CP RAS, no. 122040500071-0, supported by a subsidy from the Russian Ministry of Science and Higher Education. The SEM and EMPA studies were performed in the Laboratory of Analytical Techniques of High Spatial Resolution, Department of Petrology, Moscow State University. Conductivity measurements of the samples were performed in accordance with the state task for FRC PCP and MC RAS (the state registration number 124013000692-4). N. V. L. acknowledges the project of the HSE Scientific and Educational Group (No. 23-00-001). The A. V. E. is grateful for the partnership Shared Access Center “Composition of Compounds” of the Institute of High Temperature Electrochemistry. Computational facilities of the ‘‘Zeolite’’ and ‘‘Neva’’ supercomputers (Samara Center for Theoretical Materials Science) were used for DFT calculations.

PY - 2024

Y1 - 2024

N2 - The conductive properties of fluorite-like structures KLn4Mo3O15F (Ln = La, Pr, Nd: KLM, KPM, KNM) have been studied theoretically and experimentally. Theoretical studies included the geometrical-topological analysis of voids and channels available for migration of working ions; bond valence site energy calculations of the oxygen ions’ migration energy; quantum-chemical calculations for the estimation of the oxygen vacancies formation energy. Experimental measurements of conductivity were made using impedance spectroscopy and as a function of oxygen partial pressure. The total conductivity was ∼10−3 S cm−1 for KLM and ∼10−2 S cm−1 for KPM and KNM at 800 °C. Measurements with changes in partial pressure proved the mixed nature of electric transport in KLM, KPM, and KNM phases, with predominantly ionic conductivity. The measured ion transference numbers in air reached approximately 0.9 at 800 °C for the KPM and KNM ceramics. Also, evaluated proton transfer numbers were less than 10%, indicating a small contribution to the total conductivity.

AB - The conductive properties of fluorite-like structures KLn4Mo3O15F (Ln = La, Pr, Nd: KLM, KPM, KNM) have been studied theoretically and experimentally. Theoretical studies included the geometrical-topological analysis of voids and channels available for migration of working ions; bond valence site energy calculations of the oxygen ions’ migration energy; quantum-chemical calculations for the estimation of the oxygen vacancies formation energy. Experimental measurements of conductivity were made using impedance spectroscopy and as a function of oxygen partial pressure. The total conductivity was ∼10−3 S cm−1 for KLM and ∼10−2 S cm−1 for KPM and KNM at 800 °C. Measurements with changes in partial pressure proved the mixed nature of electric transport in KLM, KPM, and KNM phases, with predominantly ionic conductivity. The measured ion transference numbers in air reached approximately 0.9 at 800 °C for the KPM and KNM ceramics. Also, evaluated proton transfer numbers were less than 10%, indicating a small contribution to the total conductivity.

UR - http://www.scopus.com/inward/record.url?partnerID=8YFLogxK&scp=85186466833

UR - https://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcAuth=tsmetrics&SrcApp=tsm_test&DestApp=WOS_CPL&DestLinkType=FullRecord&KeyUT=001167278200001

U2 - 10.1039/D3CP06134E

DO - 10.1039/D3CP06134E

M3 - Article

VL - 26

SP - 7772

EP - 7782

JO - Physical Chemistry Chemical Physics

JF - Physical Chemistry Chemical Physics

SN - 1463-9076

IS - 9

ER -

ID: 53847930