Cation distribution in binary oxides with spinel structure. A model quantum-chemical approach
A basis has been given for the use of the preference index E/sub pref/ for the normal (inverse) spinel structure for the case of binary oxides in the form of the difference between the single-cation indices /delta//(M/sup t+/)/ characterizing the favorability of the introduction of the cations into...
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| Veröffentlicht in: | J. Struct. Chem. (Engl. Transl.); (United States) 1987-11, Vol.28 (6), p.874-879 |
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| container_title | J. Struct. Chem. (Engl. Transl.); (United States) |
| container_volume | 28 |
| creator | Litinskaya, N. N. Popov, G. P. Men', A. N. Lazauskas, V. M. |
| description | A basis has been given for the use of the preference index E/sub pref/ for the normal (inverse) spinel structure for the case of binary oxides in the form of the difference between the single-cation indices /delta//(M/sup t+/)/ characterizing the favorability of the introduction of the cations into the tetrahedral positions (A), compared with the octahedral positions (B) of the spinel lattice. The indices /delta//(M/sup 2+/)/ were obtained by a quantum-chemical calculation for the A and B transition metal clusters with the localized boundary orbitals of the oxygen atoms directed toward the cation. For most 2-3 and 2-4 spinels, the calculated indiced E/sub pref/ correctly predict the cation distribution. |
| doi_str_mv | 10.1007/BF00745260 |
| format | Article |
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A model quantum-chemical approach</title><source>SpringerLink Journals - AutoHoldings</source><creator>Litinskaya, N. N. ; Popov, G. P. ; Men', A. N. ; Lazauskas, V. M.</creator><creatorcontrib>Litinskaya, N. N. ; Popov, G. P. ; Men', A. N. ; Lazauskas, V. M. ; Volgograd Polytechnical Institute (USSR)</creatorcontrib><description>A basis has been given for the use of the preference index E/sub pref/ for the normal (inverse) spinel structure for the case of binary oxides in the form of the difference between the single-cation indices /delta//(M/sup t+/)/ characterizing the favorability of the introduction of the cations into the tetrahedral positions (A), compared with the octahedral positions (B) of the spinel lattice. The indices /delta//(M/sup 2+/)/ were obtained by a quantum-chemical calculation for the A and B transition metal clusters with the localized boundary orbitals of the oxygen atoms directed toward the cation. For most 2-3 and 2-4 spinels, the calculated indiced E/sub pref/ correctly predict the cation distribution.</description><identifier>ISSN: 0022-4766</identifier><identifier>EISSN: 1573-8779</identifier><identifier>DOI: 10.1007/BF00745260</identifier><language>eng</language><publisher>United States</publisher><subject>360202 - Ceramics, Cermets, & Refractories- Structure & Phase Studies ; 657002 - Theoretical & Mathematical Physics- Classical & Quantum Mechanics ; ALKALINE EARTH METAL COMPOUNDS ; ALUMINIUM COMPOUNDS ; ALUMINIUM OXIDES ; ATOMIC MODELS ; CATIONS ; CHALCOGENIDES ; CHARGE DISTRIBUTION ; CHARGED PARTICLES ; CHROMIUM COMPOUNDS ; CHROMIUM OXIDES ; CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS ; COBALT COMPOUNDS ; COBALT OXIDES ; CONFIGURATION INTERACTION ; CRYSTAL MODELS ; CRYSTALS ; DISTRIBUTION ; ELECTRONIC STRUCTURE ; ENERGY LEVELS ; IONIC CRYSTALS ; IONS ; IRON COMPOUNDS ; IRON OXIDES ; LCAO METHOD ; MAGNESIUM COMPOUNDS ; MAGNESIUM OXIDES ; MANGANESE COMPOUNDS ; MANGANESE OXIDES ; MATERIALS SCIENCE ; MATHEMATICAL MODELS ; MECHANICS ; MINERALS ; MOLECULAR ORBITAL METHOD ; NICKEL COMPOUNDS ; NICKEL OXIDES ; OXIDE MINERALS ; OXIDES ; OXYGEN COMPOUNDS ; QUANTUM MECHANICS ; SELF-CONSISTENT FIELD ; SPINELS ; TITANIUM COMPOUNDS ; TITANIUM OXIDES ; TRANSITION ELEMENT COMPOUNDS ; VANADIUM COMPOUNDS ; VANADIUM OXIDES</subject><ispartof>J. Struct. Chem. (Engl. Transl.); (United States), 1987-11, Vol.28 (6), p.874-879</ispartof><lds50>peer_reviewed</lds50><woscitedreferencessubscribed>false</woscitedreferencessubscribed><cites>FETCH-LOGICAL-c217t-90ca6ed6a508c18fd01d43d694c6bc0b540c3017eb219816498d57e7e44b522f3</cites></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Tsyndetics_thumb_exl</thumbnail><link.rule.ids>314,780,784,885,27923,27924</link.rule.ids><backlink>$$Uhttps://www.osti.gov/biblio/5952809$$D View this record in Osti.gov$$Hfree_for_read</backlink></links><search><creatorcontrib>Litinskaya, N. N.</creatorcontrib><creatorcontrib>Popov, G. P.</creatorcontrib><creatorcontrib>Men', A. N.</creatorcontrib><creatorcontrib>Lazauskas, V. M.</creatorcontrib><creatorcontrib>Volgograd Polytechnical Institute (USSR)</creatorcontrib><title>Cation distribution in binary oxides with spinel structure. A model quantum-chemical approach</title><title>J. Struct. Chem. (Engl. Transl.); (United States)</title><description>A basis has been given for the use of the preference index E/sub pref/ for the normal (inverse) spinel structure for the case of binary oxides in the form of the difference between the single-cation indices /delta//(M/sup t+/)/ characterizing the favorability of the introduction of the cations into the tetrahedral positions (A), compared with the octahedral positions (B) of the spinel lattice. The indices /delta//(M/sup 2+/)/ were obtained by a quantum-chemical calculation for the A and B transition metal clusters with the localized boundary orbitals of the oxygen atoms directed toward the cation. For most 2-3 and 2-4 spinels, the calculated indiced E/sub pref/ correctly predict the cation distribution.</description><subject>360202 - Ceramics, Cermets, & Refractories- Structure & Phase Studies</subject><subject>657002 - Theoretical & Mathematical Physics- Classical & Quantum Mechanics</subject><subject>ALKALINE EARTH METAL COMPOUNDS</subject><subject>ALUMINIUM COMPOUNDS</subject><subject>ALUMINIUM OXIDES</subject><subject>ATOMIC MODELS</subject><subject>CATIONS</subject><subject>CHALCOGENIDES</subject><subject>CHARGE DISTRIBUTION</subject><subject>CHARGED PARTICLES</subject><subject>CHROMIUM COMPOUNDS</subject><subject>CHROMIUM OXIDES</subject><subject>CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS</subject><subject>COBALT COMPOUNDS</subject><subject>COBALT OXIDES</subject><subject>CONFIGURATION INTERACTION</subject><subject>CRYSTAL MODELS</subject><subject>CRYSTALS</subject><subject>DISTRIBUTION</subject><subject>ELECTRONIC STRUCTURE</subject><subject>ENERGY LEVELS</subject><subject>IONIC CRYSTALS</subject><subject>IONS</subject><subject>IRON COMPOUNDS</subject><subject>IRON OXIDES</subject><subject>LCAO METHOD</subject><subject>MAGNESIUM COMPOUNDS</subject><subject>MAGNESIUM OXIDES</subject><subject>MANGANESE COMPOUNDS</subject><subject>MANGANESE OXIDES</subject><subject>MATERIALS SCIENCE</subject><subject>MATHEMATICAL MODELS</subject><subject>MECHANICS</subject><subject>MINERALS</subject><subject>MOLECULAR ORBITAL METHOD</subject><subject>NICKEL COMPOUNDS</subject><subject>NICKEL OXIDES</subject><subject>OXIDE MINERALS</subject><subject>OXIDES</subject><subject>OXYGEN COMPOUNDS</subject><subject>QUANTUM MECHANICS</subject><subject>SELF-CONSISTENT FIELD</subject><subject>SPINELS</subject><subject>TITANIUM COMPOUNDS</subject><subject>TITANIUM OXIDES</subject><subject>TRANSITION ELEMENT COMPOUNDS</subject><subject>VANADIUM COMPOUNDS</subject><subject>VANADIUM OXIDES</subject><issn>0022-4766</issn><issn>1573-8779</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>1987</creationdate><recordtype>article</recordtype><recordid>eNpFkE1LxDAQhoMouK5e_AXBo9B1kuajOa6Lq8KCFz1KSScpjWw_bFLUf291BS_zMi8PA_MQcslgxQD0ze12nkJyBUdkwaTOs0Jrc0wWAJxnQit1Ss5ifAMAUxi1IK8bm0LfURdiGkM1_S6ho1Xo7PhF-8_gfKQfITU0DqHzezpzE6Zp9Cu6pm3v5up9sl2a2gwb3wa0e2qHYewtNufkpLb76C_-ckletnfPm4ds93T_uFnvMuRMp8wAWuWdshIKZEXtgDmRO2UEqgqhkgIwB6Z9xZkpmBKmcFJ77YWoJOd1viRXh7t9TKGMGJLHBvuu85hKaSQvwMzQ9QHCsY9x9HU5jKGdvywZlD_2yn97-TdnvGIX</recordid><startdate>19871101</startdate><enddate>19871101</enddate><creator>Litinskaya, N. N.</creator><creator>Popov, G. P.</creator><creator>Men', A. N.</creator><creator>Lazauskas, V. M.</creator><scope>AAYXX</scope><scope>CITATION</scope><scope>OTOTI</scope></search><sort><creationdate>19871101</creationdate><title>Cation distribution in binary oxides with spinel structure. A model quantum-chemical approach</title><author>Litinskaya, N. N. ; Popov, G. P. ; Men', A. N. ; Lazauskas, V. M.</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-c217t-90ca6ed6a508c18fd01d43d694c6bc0b540c3017eb219816498d57e7e44b522f3</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>1987</creationdate><topic>360202 - Ceramics, Cermets, & Refractories- Structure & Phase Studies</topic><topic>657002 - Theoretical & Mathematical Physics- Classical & Quantum Mechanics</topic><topic>ALKALINE EARTH METAL COMPOUNDS</topic><topic>ALUMINIUM COMPOUNDS</topic><topic>ALUMINIUM OXIDES</topic><topic>ATOMIC MODELS</topic><topic>CATIONS</topic><topic>CHALCOGENIDES</topic><topic>CHARGE DISTRIBUTION</topic><topic>CHARGED PARTICLES</topic><topic>CHROMIUM COMPOUNDS</topic><topic>CHROMIUM OXIDES</topic><topic>CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS</topic><topic>COBALT COMPOUNDS</topic><topic>COBALT OXIDES</topic><topic>CONFIGURATION INTERACTION</topic><topic>CRYSTAL MODELS</topic><topic>CRYSTALS</topic><topic>DISTRIBUTION</topic><topic>ELECTRONIC STRUCTURE</topic><topic>ENERGY LEVELS</topic><topic>IONIC CRYSTALS</topic><topic>IONS</topic><topic>IRON COMPOUNDS</topic><topic>IRON OXIDES</topic><topic>LCAO METHOD</topic><topic>MAGNESIUM COMPOUNDS</topic><topic>MAGNESIUM OXIDES</topic><topic>MANGANESE COMPOUNDS</topic><topic>MANGANESE OXIDES</topic><topic>MATERIALS SCIENCE</topic><topic>MATHEMATICAL MODELS</topic><topic>MECHANICS</topic><topic>MINERALS</topic><topic>MOLECULAR ORBITAL METHOD</topic><topic>NICKEL COMPOUNDS</topic><topic>NICKEL OXIDES</topic><topic>OXIDE MINERALS</topic><topic>OXIDES</topic><topic>OXYGEN COMPOUNDS</topic><topic>QUANTUM MECHANICS</topic><topic>SELF-CONSISTENT FIELD</topic><topic>SPINELS</topic><topic>TITANIUM COMPOUNDS</topic><topic>TITANIUM OXIDES</topic><topic>TRANSITION ELEMENT COMPOUNDS</topic><topic>VANADIUM COMPOUNDS</topic><topic>VANADIUM OXIDES</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Litinskaya, N. N.</creatorcontrib><creatorcontrib>Popov, G. P.</creatorcontrib><creatorcontrib>Men', A. N.</creatorcontrib><creatorcontrib>Lazauskas, V. M.</creatorcontrib><creatorcontrib>Volgograd Polytechnical Institute (USSR)</creatorcontrib><collection>CrossRef</collection><collection>OSTI.GOV</collection><jtitle>J. Struct. Chem. (Engl. Transl.); (United States)</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Litinskaya, N. N.</au><au>Popov, G. P.</au><au>Men', A. N.</au><au>Lazauskas, V. M.</au><aucorp>Volgograd Polytechnical Institute (USSR)</aucorp><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>Cation distribution in binary oxides with spinel structure. A model quantum-chemical approach</atitle><jtitle>J. Struct. Chem. (Engl. Transl.); (United States)</jtitle><date>1987-11-01</date><risdate>1987</risdate><volume>28</volume><issue>6</issue><spage>874</spage><epage>879</epage><pages>874-879</pages><issn>0022-4766</issn><eissn>1573-8779</eissn><abstract>A basis has been given for the use of the preference index E/sub pref/ for the normal (inverse) spinel structure for the case of binary oxides in the form of the difference between the single-cation indices /delta//(M/sup t+/)/ characterizing the favorability of the introduction of the cations into the tetrahedral positions (A), compared with the octahedral positions (B) of the spinel lattice. The indices /delta//(M/sup 2+/)/ were obtained by a quantum-chemical calculation for the A and B transition metal clusters with the localized boundary orbitals of the oxygen atoms directed toward the cation. For most 2-3 and 2-4 spinels, the calculated indiced E/sub pref/ correctly predict the cation distribution.</abstract><cop>United States</cop><doi>10.1007/BF00745260</doi><tpages>6</tpages></addata></record> |
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| ispartof | J. Struct. Chem. (Engl. Transl.); (United States), 1987-11, Vol.28 (6), p.874-879 |
| issn | 0022-4766 1573-8779 |
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| subjects | 360202 - Ceramics, Cermets, & Refractories- Structure & Phase Studies 657002 - Theoretical & Mathematical Physics- Classical & Quantum Mechanics ALKALINE EARTH METAL COMPOUNDS ALUMINIUM COMPOUNDS ALUMINIUM OXIDES ATOMIC MODELS CATIONS CHALCOGENIDES CHARGE DISTRIBUTION CHARGED PARTICLES CHROMIUM COMPOUNDS CHROMIUM OXIDES CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS COBALT COMPOUNDS COBALT OXIDES CONFIGURATION INTERACTION CRYSTAL MODELS CRYSTALS DISTRIBUTION ELECTRONIC STRUCTURE ENERGY LEVELS IONIC CRYSTALS IONS IRON COMPOUNDS IRON OXIDES LCAO METHOD MAGNESIUM COMPOUNDS MAGNESIUM OXIDES MANGANESE COMPOUNDS MANGANESE OXIDES MATERIALS SCIENCE MATHEMATICAL MODELS MECHANICS MINERALS MOLECULAR ORBITAL METHOD NICKEL COMPOUNDS NICKEL OXIDES OXIDE MINERALS OXIDES OXYGEN COMPOUNDS QUANTUM MECHANICS SELF-CONSISTENT FIELD SPINELS TITANIUM COMPOUNDS TITANIUM OXIDES TRANSITION ELEMENT COMPOUNDS VANADIUM COMPOUNDS VANADIUM OXIDES |
| title | Cation distribution in binary oxides with spinel structure. A model quantum-chemical approach |
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