Oxygen ionic transport in LaInO3 and LaIn0.5Zn0.5O2.75 perovskites: Theory and experiment
The new oxygen-deficient orthorhombic perovskite LaIn0.5Zn0.5O2.75 was obtained by solid-state synthesis. Ionic transport properties were studied by a combined theoretical approach consisting of geometrical-topological analysis, bond valence site energy modeling and density functional theory (DFT) c...
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| Veröffentlicht in: | Solid state ionics 2021-12, Vol.372, p.115790, Article 115790 |
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| creator | Egorova, A.V. Morkhova, Ye.A. Kabanov, A.A. Belova, K.G. Animitsa, I.E. Blatov, V.A. Pimenov, A.A. Korona, D.V. |
| description | The new oxygen-deficient orthorhombic perovskite LaIn0.5Zn0.5O2.75 was obtained by solid-state synthesis. Ionic transport properties were studied by a combined theoretical approach consisting of geometrical-topological analysis, bond valence site energy modeling and density functional theory (DFT) calculations. The DFT calculations showed that oxygen migration energy is by 0.2 eV lower for zinc-containing perovskite compared to pure LaInO3. The conductivity was measured in the temperature range of 400–1000 °C and at various oxygen partial pressures 10−18–2·10−1 atm. LaIn0.5Zn0.5O2.75 was found to be pure oxide-ion conductor (σ ≈ 10−5 S/cm) at T |
| doi_str_mv | 10.1016/j.ssi.2021.115790 |
| format | Article |
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•The LaIn0.5Zn0.5O2.75 phase was obtained for the first time.•Oxygen ionic transport in the LaInO3 and LaIn0.5Zn0.5O2.75 was investigated by combined theoretical and experimental methods.•The experimental diffusion activation energy for the zinc-containing phase decreased by 0.2 eV, as predicted theoretically.•LaIn0.5Zn0.5O2.75 is pure oxygen ionic conductor at T < 550 °C in air with ionic conductivity of ~10−5 S cm−1.</description><identifier>ISSN: 0167-2738</identifier><identifier>EISSN: 1872-7689</identifier><identifier>DOI: 10.1016/j.ssi.2021.115790</identifier><language>eng</language><publisher>Amsterdam: Elsevier B.V</publisher><subject>Bond valence site energy ; Conductivity ; Conductors ; Density functional theory ; Geometrical-topological analysis ; Hole conductivity ; LaIn0.5Zn0.5O2.75 perovskite ; Oxide-ionic conductivity ; Oxygen ; Perovskite ; Perovskites ; Transport properties</subject><ispartof>Solid state ionics, 2021-12, Vol.372, p.115790, Article 115790</ispartof><rights>2021 Elsevier B.V.</rights><rights>Copyright Elsevier BV Dec 1, 2021</rights><lds50>peer_reviewed</lds50><woscitedreferencessubscribed>false</woscitedreferencessubscribed><citedby>FETCH-LOGICAL-c325t-dccb91852b85e39d59d97d5b3b673216dbcd3908e8519e117acaeb7332dbccb53</citedby><cites>FETCH-LOGICAL-c325t-dccb91852b85e39d59d97d5b3b673216dbcd3908e8519e117acaeb7332dbccb53</cites></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Tsyndetics_thumb_exl</thumbnail><linktohtml>$$Uhttps://dx.doi.org/10.1016/j.ssi.2021.115790$$EHTML$$P50$$Gelsevier$$H</linktohtml><link.rule.ids>314,777,781,3537,27905,27906,45976</link.rule.ids></links><search><creatorcontrib>Egorova, A.V.</creatorcontrib><creatorcontrib>Morkhova, Ye.A.</creatorcontrib><creatorcontrib>Kabanov, A.A.</creatorcontrib><creatorcontrib>Belova, K.G.</creatorcontrib><creatorcontrib>Animitsa, I.E.</creatorcontrib><creatorcontrib>Blatov, V.A.</creatorcontrib><creatorcontrib>Pimenov, A.A.</creatorcontrib><creatorcontrib>Korona, D.V.</creatorcontrib><title>Oxygen ionic transport in LaInO3 and LaIn0.5Zn0.5O2.75 perovskites: Theory and experiment</title><title>Solid state ionics</title><description>The new oxygen-deficient orthorhombic perovskite LaIn0.5Zn0.5O2.75 was obtained by solid-state synthesis. Ionic transport properties were studied by a combined theoretical approach consisting of geometrical-topological analysis, bond valence site energy modeling and density functional theory (DFT) calculations. The DFT calculations showed that oxygen migration energy is by 0.2 eV lower for zinc-containing perovskite compared to pure LaInO3. The conductivity was measured in the temperature range of 400–1000 °C and at various oxygen partial pressures 10−18–2·10−1 atm. LaIn0.5Zn0.5O2.75 was found to be pure oxide-ion conductor (σ ≈ 10−5 S/cm) at T < 550 °C in air with the experimental ionic activation energy of 0.79 eV compared to 0.97 eV for LaInO3, which is in agreement with our theoretical prediction. With increasing the temperature the share of the hole conductivity of LaIn0.5Zn0.5O2.75 increased.
•The LaIn0.5Zn0.5O2.75 phase was obtained for the first time.•Oxygen ionic transport in the LaInO3 and LaIn0.5Zn0.5O2.75 was investigated by combined theoretical and experimental methods.•The experimental diffusion activation energy for the zinc-containing phase decreased by 0.2 eV, as predicted theoretically.•LaIn0.5Zn0.5O2.75 is pure oxygen ionic conductor at T < 550 °C in air with ionic conductivity of ~10−5 S cm−1.</description><subject>Bond valence site energy</subject><subject>Conductivity</subject><subject>Conductors</subject><subject>Density functional theory</subject><subject>Geometrical-topological analysis</subject><subject>Hole conductivity</subject><subject>LaIn0.5Zn0.5O2.75 perovskite</subject><subject>Oxide-ionic conductivity</subject><subject>Oxygen</subject><subject>Perovskite</subject><subject>Perovskites</subject><subject>Transport properties</subject><issn>0167-2738</issn><issn>1872-7689</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2021</creationdate><recordtype>article</recordtype><recordid>eNp9kMtOwzAQRS0EEqXwAewisU7wA8c2rFDFo1KlbMoCNlZiT8EBnGCnVfv3uA1rNjMj3XNnRhehS4ILgkl53RYxuoJiSgpCuFD4CE2IFDQXpVTHaJIYkVPB5Ck6i7HFGJdMlhP0Wm137-Az13lnsiHUPvZdGDLns0U99xXLam8PIy74275UtBA86yF0m_jpBoi32fIDurA7kLBNivsGP5yjk1X9FeHir0_Ry-PDcvacL6qn-ex-kRtG-ZBbYxpFJKeN5MCU5coqYXnDmlIwSkrbGMsUliA5UUCIqE0NjWCMJsU0nE3R1bi3D93PGuKg224dfDqpaUkJVyW5oYkiI2VCF2OAle7Tm3XYaYL1PkHd6pSg3ieoxwST5270QHp_4yDoaBx4A9YFMIO2nfvH_Qv9JXd9</recordid><startdate>20211201</startdate><enddate>20211201</enddate><creator>Egorova, A.V.</creator><creator>Morkhova, Ye.A.</creator><creator>Kabanov, A.A.</creator><creator>Belova, K.G.</creator><creator>Animitsa, I.E.</creator><creator>Blatov, V.A.</creator><creator>Pimenov, A.A.</creator><creator>Korona, D.V.</creator><general>Elsevier B.V</general><general>Elsevier BV</general><scope>AAYXX</scope><scope>CITATION</scope><scope>7U5</scope><scope>8FD</scope><scope>L7M</scope></search><sort><creationdate>20211201</creationdate><title>Oxygen ionic transport in LaInO3 and LaIn0.5Zn0.5O2.75 perovskites: Theory and experiment</title><author>Egorova, A.V. ; Morkhova, Ye.A. ; Kabanov, A.A. ; Belova, K.G. ; Animitsa, I.E. ; Blatov, V.A. ; Pimenov, A.A. ; Korona, D.V.</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-c325t-dccb91852b85e39d59d97d5b3b673216dbcd3908e8519e117acaeb7332dbccb53</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2021</creationdate><topic>Bond valence site energy</topic><topic>Conductivity</topic><topic>Conductors</topic><topic>Density functional theory</topic><topic>Geometrical-topological analysis</topic><topic>Hole conductivity</topic><topic>LaIn0.5Zn0.5O2.75 perovskite</topic><topic>Oxide-ionic conductivity</topic><topic>Oxygen</topic><topic>Perovskite</topic><topic>Perovskites</topic><topic>Transport properties</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Egorova, A.V.</creatorcontrib><creatorcontrib>Morkhova, Ye.A.</creatorcontrib><creatorcontrib>Kabanov, A.A.</creatorcontrib><creatorcontrib>Belova, K.G.</creatorcontrib><creatorcontrib>Animitsa, I.E.</creatorcontrib><creatorcontrib>Blatov, V.A.</creatorcontrib><creatorcontrib>Pimenov, A.A.</creatorcontrib><creatorcontrib>Korona, D.V.</creatorcontrib><collection>CrossRef</collection><collection>Solid State and Superconductivity Abstracts</collection><collection>Technology Research Database</collection><collection>Advanced Technologies Database with Aerospace</collection><jtitle>Solid state ionics</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Egorova, A.V.</au><au>Morkhova, Ye.A.</au><au>Kabanov, A.A.</au><au>Belova, K.G.</au><au>Animitsa, I.E.</au><au>Blatov, V.A.</au><au>Pimenov, A.A.</au><au>Korona, D.V.</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>Oxygen ionic transport in LaInO3 and LaIn0.5Zn0.5O2.75 perovskites: Theory and experiment</atitle><jtitle>Solid state ionics</jtitle><date>2021-12-01</date><risdate>2021</risdate><volume>372</volume><spage>115790</spage><pages>115790-</pages><artnum>115790</artnum><issn>0167-2738</issn><eissn>1872-7689</eissn><abstract>The new oxygen-deficient orthorhombic perovskite LaIn0.5Zn0.5O2.75 was obtained by solid-state synthesis. Ionic transport properties were studied by a combined theoretical approach consisting of geometrical-topological analysis, bond valence site energy modeling and density functional theory (DFT) calculations. The DFT calculations showed that oxygen migration energy is by 0.2 eV lower for zinc-containing perovskite compared to pure LaInO3. The conductivity was measured in the temperature range of 400–1000 °C and at various oxygen partial pressures 10−18–2·10−1 atm. LaIn0.5Zn0.5O2.75 was found to be pure oxide-ion conductor (σ ≈ 10−5 S/cm) at T < 550 °C in air with the experimental ionic activation energy of 0.79 eV compared to 0.97 eV for LaInO3, which is in agreement with our theoretical prediction. With increasing the temperature the share of the hole conductivity of LaIn0.5Zn0.5O2.75 increased.
•The LaIn0.5Zn0.5O2.75 phase was obtained for the first time.•Oxygen ionic transport in the LaInO3 and LaIn0.5Zn0.5O2.75 was investigated by combined theoretical and experimental methods.•The experimental diffusion activation energy for the zinc-containing phase decreased by 0.2 eV, as predicted theoretically.•LaIn0.5Zn0.5O2.75 is pure oxygen ionic conductor at T < 550 °C in air with ionic conductivity of ~10−5 S cm−1.</abstract><cop>Amsterdam</cop><pub>Elsevier B.V</pub><doi>10.1016/j.ssi.2021.115790</doi></addata></record> |
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| subjects | Bond valence site energy Conductivity Conductors Density functional theory Geometrical-topological analysis Hole conductivity LaIn0.5Zn0.5O2.75 perovskite Oxide-ionic conductivity Oxygen Perovskite Perovskites Transport properties |
| title | Oxygen ionic transport in LaInO3 and LaIn0.5Zn0.5O2.75 perovskites: Theory and experiment |
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