Extensive research of conductivity in the fluorite-like KLn4Mo3O15F (Ln = La, Pr, Nd) rare earth molybdates: theoretical and experimental data
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 en...
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| Veröffentlicht in: | Physical chemistry chemical physics : PCCP 2024-02, Vol.26 (9), p.7772-7782 |
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| creator | Orlova, Ekaterina I Morkhova, Yelizaveta A Egorova, Anastasia V Kabanov, Artem A Baldin, Egor D Kharitonova, Elena P Lyskov, Nikolay V Yapaskurt, Vasiliy O Alekseeva, Olga A Voronkova, Valentina I Korona, Daniil V |
| description | 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. |
| doi_str_mv | 10.1039/d3cp06134e |
| format | Article |
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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. 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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.</description><subject>Fluorite</subject><subject>Free energy</subject><subject>Heat of formation</subject><subject>Ion currents</subject><subject>Lanthanum</subject><subject>Mathematical analysis</subject><subject>Molybdates</subject><subject>Oxygen ions</subject><subject>Partial pressure</subject><subject>Praseodymium</subject><subject>Quantum chemistry</subject><issn>1463-9076</issn><issn>1463-9084</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2024</creationdate><recordtype>article</recordtype><recordid>eNpdj8tKxDAUhosoeN34BAfcKEw16WkzjeBChvGC9bLQtWTaEybaScYkHfQlfGYjigs5i3Ph4-P8WbbP2TFnKE86bJdMcCxpLdvipcBcsrpc_5vHYjPbDuGFMcYrjlvZ5_Q9kg1mReApkPLtHJyG1tluaKNZmfgBxkKcE-h-cN5EynvzSnDT2PLW4T2vLuCwsXAGjRrBgx_BXXcEXnmCZItzWLj-Y9apSOH0W-M8RdOqHpTtgN6X5M2CbEyHxKjdbEOrPtDeb9_Jni6mj5OrvLm_vJ6cN_my4CLmFaY8TMq6Q6FTpYyopUaUXBQzQl2PVZF2KRhvmaaiYpLPulYLgR1XhDvZ4Y936d3bQCE-L0xoqe-VJTeE50IWdV2VsmYJPfiHvrjB2_RdorDAWtZc4hdyMXJB</recordid><startdate>20240228</startdate><enddate>20240228</enddate><creator>Orlova, Ekaterina I</creator><creator>Morkhova, Yelizaveta A</creator><creator>Egorova, Anastasia V</creator><creator>Kabanov, Artem A</creator><creator>Baldin, Egor D</creator><creator>Kharitonova, Elena P</creator><creator>Lyskov, Nikolay V</creator><creator>Yapaskurt, Vasiliy O</creator><creator>Alekseeva, Olga A</creator><creator>Voronkova, Valentina I</creator><creator>Korona, Daniil V</creator><general>Royal Society of Chemistry</general><scope>7SR</scope><scope>7U5</scope><scope>8BQ</scope><scope>8FD</scope><scope>JG9</scope><scope>L7M</scope><scope>7X8</scope></search><sort><creationdate>20240228</creationdate><title>Extensive research of conductivity in the fluorite-like KLn4Mo3O15F (Ln = La, Pr, Nd) rare earth molybdates: theoretical and experimental data</title><author>Orlova, Ekaterina I ; Morkhova, Yelizaveta A ; Egorova, Anastasia V ; Kabanov, Artem A ; Baldin, Egor D ; Kharitonova, Elena P ; Lyskov, Nikolay V ; Yapaskurt, Vasiliy O ; Alekseeva, Olga A ; Voronkova, Valentina I ; Korona, Daniil V</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-p216t-531460998d36f6f60843f9f339162be3f87a29f39601c0fe25091bdcf663d1ae3</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2024</creationdate><topic>Fluorite</topic><topic>Free energy</topic><topic>Heat of formation</topic><topic>Ion currents</topic><topic>Lanthanum</topic><topic>Mathematical analysis</topic><topic>Molybdates</topic><topic>Oxygen ions</topic><topic>Partial pressure</topic><topic>Praseodymium</topic><topic>Quantum chemistry</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Orlova, Ekaterina I</creatorcontrib><creatorcontrib>Morkhova, Yelizaveta A</creatorcontrib><creatorcontrib>Egorova, Anastasia V</creatorcontrib><creatorcontrib>Kabanov, Artem A</creatorcontrib><creatorcontrib>Baldin, Egor D</creatorcontrib><creatorcontrib>Kharitonova, Elena P</creatorcontrib><creatorcontrib>Lyskov, Nikolay V</creatorcontrib><creatorcontrib>Yapaskurt, Vasiliy O</creatorcontrib><creatorcontrib>Alekseeva, Olga A</creatorcontrib><creatorcontrib>Voronkova, Valentina I</creatorcontrib><creatorcontrib>Korona, Daniil V</creatorcontrib><collection>Engineered Materials Abstracts</collection><collection>Solid State and Superconductivity Abstracts</collection><collection>METADEX</collection><collection>Technology Research Database</collection><collection>Materials Research Database</collection><collection>Advanced Technologies Database with Aerospace</collection><collection>MEDLINE - Academic</collection><jtitle>Physical chemistry chemical physics : PCCP</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Orlova, Ekaterina I</au><au>Morkhova, Yelizaveta A</au><au>Egorova, Anastasia V</au><au>Kabanov, Artem A</au><au>Baldin, Egor D</au><au>Kharitonova, Elena P</au><au>Lyskov, Nikolay V</au><au>Yapaskurt, Vasiliy O</au><au>Alekseeva, Olga A</au><au>Voronkova, Valentina I</au><au>Korona, Daniil V</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>Extensive research of conductivity in the fluorite-like KLn4Mo3O15F (Ln = La, Pr, Nd) rare earth molybdates: theoretical and experimental data</atitle><jtitle>Physical chemistry chemical physics : PCCP</jtitle><date>2024-02-28</date><risdate>2024</risdate><volume>26</volume><issue>9</issue><spage>7772</spage><epage>7782</epage><pages>7772-7782</pages><issn>1463-9076</issn><eissn>1463-9084</eissn><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’ 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.</abstract><cop>Cambridge</cop><pub>Royal Society of Chemistry</pub><doi>10.1039/d3cp06134e</doi><tpages>11</tpages></addata></record> |
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| source | Royal Society Of Chemistry Journals; Alma/SFX Local Collection |
| subjects | Fluorite Free energy Heat of formation Ion currents Lanthanum Mathematical analysis Molybdates Oxygen ions Partial pressure Praseodymium Quantum chemistry |
| title | Extensive research of conductivity in the fluorite-like KLn4Mo3O15F (Ln = La, Pr, Nd) rare earth molybdates: theoretical and experimental data |
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