Pressure‐Induced Intersite BiM (M=Ru, Ir) Valence Transitions in Hexagonal Perovskites
Identifieur interne : 002970 ( Istex/Corpus ); précédent : 002969; suivant : 002971Pressure‐Induced Intersite BiM (M=Ru, Ir) Valence Transitions in Hexagonal Perovskites
Auteurs : Zixin Huang ; Josie E. Auckett ; Peter E. R. Blanchard ; Brendan J. Kennedy ; Wojciech Miiller ; Qingdi Zhou ; Maxim Avdeev ; Mark R. Johnson ; Mohamed Zbiri ; Gaston Garbarino ; William G. Marshall ; Qinfen Gu ; Chris D. LingSource :
- Angewandte Chemie International Edition [ 1433-7851 ] ; 2014-03-24.
Abstract
Pressure‐induced charge transfer from Bi to Ir/Ru is observed in the hexagonal perovskites Ba3+nBiM2+nO9+3n (n=0,1; M=Ir,Ru). These compounds show first‐order, circa 1 % volume contractions at room temperature above 5 GPa, which are due to the large reduction in the effective ionic radius of Bi when the 6s shell is emptied on oxidation, compared to the relatively negligible effect of reduction on the radii of Ir or Ru. They are the first such transitions involving 4d and 5d compounds, and they double the total number of cases known. Ab initio calculations suggest that magnetic interactions through very short (ca. 2.6 Å) MM bonds contribute to the finely balanced nature of their electronic states.
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DOI: 10.1002/anie.201311159
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Auckett</name><affiliation><mods:affiliation>School of Chemistry, The University of Sydney, Sydney 2006 (Australia)</mods:affiliation></affiliation></author><author><name sortKey="Blanchard, Peter E R" sort="Blanchard, Peter E R" uniqKey="Blanchard P" first="Peter E. R." last="Blanchard">Peter E. R. Blanchard</name><affiliation><mods:affiliation>School of Chemistry, The University of Sydney, Sydney 2006 (Australia)</mods:affiliation></affiliation></author><author><name sortKey="Kennedy, Brendan J" sort="Kennedy, Brendan J" uniqKey="Kennedy B" first="Brendan J." last="Kennedy">Brendan J. Kennedy</name><affiliation><mods:affiliation>School of Chemistry, The University of Sydney, Sydney 2006 (Australia)</mods:affiliation></affiliation></author><author><name sortKey="Miiller, Wojciech" sort="Miiller, Wojciech" uniqKey="Miiller W" first="Wojciech" last="Miiller">Wojciech Miiller</name><affiliation><mods:affiliation>School of Chemistry, The University of Sydney, Sydney 2006 (Australia)</mods:affiliation></affiliation></author><author><name sortKey="Zhou, Qingdi" sort="Zhou, Qingdi" uniqKey="Zhou Q" first="Qingdi" last="Zhou">Qingdi Zhou</name><affiliation><mods:affiliation>School of Chemistry, The University of Sydney, Sydney 2006 (Australia)</mods:affiliation></affiliation></author><author><name sortKey="Avdeev, Maxim" sort="Avdeev, Maxim" uniqKey="Avdeev M" first="Maxim" last="Avdeev">Maxim Avdeev</name><affiliation><mods:affiliation>Bragg Institute, ANSTO, Menai 2234 (Australia)</mods:affiliation></affiliation></author><author><name sortKey="Johnson, Mark R" sort="Johnson, Mark R" uniqKey="Johnson M" first="Mark R." last="Johnson">Mark R. Johnson</name><affiliation><mods:affiliation>Institut Laue‐Langevin, BP 156, 38042 Grenoble Cedex 9 (France)</mods:affiliation></affiliation></author><author><name sortKey="Zbiri, Mohamed" sort="Zbiri, Mohamed" uniqKey="Zbiri M" first="Mohamed" last="Zbiri">Mohamed Zbiri</name><affiliation><mods:affiliation>Institut Laue‐Langevin, BP 156, 38042 Grenoble Cedex 9 (France)</mods:affiliation></affiliation></author><author><name sortKey="Garbarino, Gaston" sort="Garbarino, Gaston" uniqKey="Garbarino G" first="Gaston" last="Garbarino">Gaston Garbarino</name><affiliation><mods:affiliation>European Synchrotron Research Facility, BP 220, 38043 Grenoble Cedex 9 (France)</mods:affiliation></affiliation></author><author><name sortKey="Marshall, William G" sort="Marshall, William G" uniqKey="Marshall W" first="William G." last="Marshall">William G. Marshall</name><affiliation><mods:affiliation>ISIS Facility, STFC, Rutherford Appleton Laboratory, Didcot OX11 0QX (UK)</mods:affiliation></affiliation></author><author><name sortKey="Gu, Qinfen" sort="Gu, Qinfen" uniqKey="Gu Q" first="Qinfen" last="Gu">Qinfen Gu</name><affiliation><mods:affiliation>Australian Synchrotron, 800 Blackburn Road, Clayton 3168 (Australia)</mods:affiliation></affiliation></author><author><name sortKey="Ling, Chris D" sort="Ling, Chris D" uniqKey="Ling C" first="Chris D." last="Ling">Chris D. Ling</name><affiliation><mods:affiliation>School of Chemistry, The University of Sydney, Sydney 2006 (Australia)</mods:affiliation></affiliation><affiliation><mods:affiliation>E-mail: chris.ling@sydney.edu.au</mods:affiliation></affiliation><affiliation><mods:affiliation>Correspondence address: School of Chemistry, The University of Sydney, Sydney 2006 (Australia)===</mods:affiliation></affiliation></author></analytic><monogr></monogr><series><title level="j" type="main">Angewandte Chemie International Edition</title><title level="j" type="alt">ANGEWANDTE CHEMIE INTERNATIONAL EDITION</title><idno type="ISSN">1433-7851</idno><idno type="eISSN">1521-3773</idno><imprint><biblScope unit="vol">53</biblScope><biblScope unit="issue">13</biblScope><biblScope unit="page" from="3414">3414</biblScope><biblScope unit="page" to="3417">3417</biblScope><biblScope unit="page-count">4</biblScope><publisher>WILEY‐VCH Verlag</publisher><pubPlace>Weinheim</pubPlace><date type="published" when="2014-03-24">2014-03-24</date></imprint><idno type="ISSN">1433-7851</idno></series></biblStruct></sourceDesc><seriesStmt><idno type="ISSN">1433-7851</idno></seriesStmt></fileDesc><profileDesc><textClass></textClass></profileDesc></teiHeader><front><div type="abstract" xml:lang="en">Pressure‐induced charge transfer from Bi to Ir/Ru is observed in the hexagonal perovskites Ba3+nBiM2+nO9+3n (n=0,1; M=Ir,Ru). These compounds show first‐order, circa 1 % volume contractions at room temperature above 5 GPa, which are due to the large reduction in the effective ionic radius of Bi when the 6s shell is emptied on oxidation, compared to the relatively negligible effect of reduction on the radii of Ir or Ru. They are the first such transitions involving 4d and 5d compounds, and they double the total number of cases known. Ab initio calculations suggest that magnetic interactions through very short (ca. 2.6 Å) MM bonds contribute to the finely balanced nature of their electronic states.</div></front></TEI><istex><corpusName>wiley</corpusName><author><json:item><name>Zixin Huang</name><affiliations><json:string>School of Chemistry, The University of Sydney, Sydney 2006 (Australia)</json:string></affiliations></json:item><json:item><name>Josie E. Auckett</name><affiliations><json:string>School of Chemistry, The University of Sydney, Sydney 2006 (Australia)</json:string></affiliations></json:item><json:item><name>Dr. Peter E. R. Blanchard</name><affiliations><json:string>School of Chemistry, The University of Sydney, Sydney 2006 (Australia)</json:string></affiliations></json:item><json:item><name>Prof. Brendan J. Kennedy</name><affiliations><json:string>School of Chemistry, The University of Sydney, Sydney 2006 (Australia)</json:string></affiliations></json:item><json:item><name>Dr. Wojciech Miiller</name><affiliations><json:string>School of Chemistry, The University of Sydney, Sydney 2006 (Australia)</json:string></affiliations></json:item><json:item><name>Dr. Qingdi Zhou</name><affiliations><json:string>School of Chemistry, The University of Sydney, Sydney 2006 (Australia)</json:string></affiliations></json:item><json:item><name>Dr. Maxim Avdeev</name><affiliations><json:string>Bragg Institute, ANSTO, Menai 2234 (Australia)</json:string></affiliations></json:item><json:item><name>Dr. Mark R. Johnson</name><affiliations><json:string>Institut Laue‐Langevin, BP 156, 38042 Grenoble Cedex 9 (France)</json:string></affiliations></json:item><json:item><name>Dr. Mohamed Zbiri</name><affiliations><json:string>Institut Laue‐Langevin, BP 156, 38042 Grenoble Cedex 9 (France)</json:string></affiliations></json:item><json:item><name>Dr. Gaston Garbarino</name><affiliations><json:string>European Synchrotron Research Facility, BP 220, 38043 Grenoble Cedex 9 (France)</json:string></affiliations></json:item><json:item><name>Dr. William G. Marshall</name><affiliations><json:string>ISIS Facility, STFC, Rutherford Appleton Laboratory, Didcot OX11 0QX (UK)</json:string></affiliations></json:item><json:item><name>Dr. Qinfen Gu</name><affiliations><json:string>Australian Synchrotron, 800 Blackburn Road, Clayton 3168 (Australia)</json:string></affiliations></json:item><json:item><name>Prof. Chris D. Ling</name><affiliations><json:string>School of Chemistry, The University of Sydney, Sydney 2006 (Australia)</json:string><json:string>E-mail: chris.ling@sydney.edu.au</json:string><json:string>Correspondence address: School of Chemistry, The University of Sydney, Sydney 2006 (Australia)===</json:string></affiliations></json:item></author><subject><json:item><lang><json:string>eng</json:string></lang><value>ab initio calculations</value></json:item><json:item><lang><json:string>eng</json:string></lang><value>charge transfer</value></json:item><json:item><lang><json:string>eng</json:string></lang><value>high‐pressure chemistry</value></json:item><json:item><lang><json:string>eng</json:string></lang><value>perovskite phases</value></json:item><json:item><lang><json:string>eng</json:string></lang><value>phase transitions</value></json:item></subject><articleId><json:string>ANIE201311159</json:string></articleId><arkIstex>ark:/67375/WNG-T3310NMV-7</arkIstex><language><json:string>eng</json:string></language><originalGenre><json:string>shortCommunication</json:string></originalGenre><abstract>Pressure‐induced charge transfer from Bi to Ir/Ru is observed in the hexagonal perovskites Ba3+nBiM2+nO9+3n (n=0,1; M=Ir,Ru). These compounds show first‐order, circa 1 % volume contractions at room temperature above 5 GPa, which are due to the large reduction in the effective ionic radius of Bi when the 6s shell is emptied on oxidation, compared to the relatively negligible effect of reduction on the radii of Ir or Ru. They are the first such transitions involving 4d and 5d compounds, and they double the total number of cases known. Ab initio calculations suggest that magnetic interactions through very short (ca. 2.6 Å) MM bonds contribute to the finely balanced nature of their electronic states.</abstract><qualityIndicators><score>5.895</score><pdfWordCount>2575</pdfWordCount><pdfCharCount>15327</pdfCharCount><pdfVersion>1.3</pdfVersion><pdfPageCount>4</pdfPageCount><pdfPageSize>595.276 x 841.89 pts (A4)</pdfPageSize><refBibsNative>true</refBibsNative><abstractWordCount>110</abstractWordCount><abstractCharCount>706</abstractCharCount><keywordCount>5</keywordCount></qualityIndicators><title>Pressure‐Induced Intersite BiM (M=Ru, Ir) Valence Transitions in Hexagonal Perovskites</title><genre><json:string>brief-communication</json:string></genre><host><title>Angewandte Chemie International Edition</title><language><json:string>unknown</json:string></language><doi><json:string>10.1002/(ISSN)1521-3773</json:string></doi><issn><json:string>1433-7851</json:string></issn><eissn><json:string>1521-3773</json:string></eissn><publisherId><json:string>ANIE</json:string></publisherId><volume>53</volume><issue>13</issue><pages><first>3414</first><last>3417</last><total>4</total></pages><genre><json:string>journal</json:string></genre><subject><json:item><value>Communication</value></json:item></subject></host><ark><json:string>ark:/67375/WNG-T3310NMV-7</json:string></ark><publicationDate>2014</publicationDate><copyrightDate>2014</copyrightDate><doi><json:string>10.1002/anie.201311159</json:string></doi><id>DECC4EDE2356F77125A3DFA9DC43D4EBD93A00A0</id><score>1</score><fulltext><json:item><extension>pdf</extension><original>true</original><mimetype>application/pdf</mimetype><uri>https://api.istex.fr/document/DECC4EDE2356F77125A3DFA9DC43D4EBD93A00A0/fulltext/pdf</uri></json:item><json:item><extension>zip</extension><original>false</original><mimetype>application/zip</mimetype><uri>https://api.istex.fr/document/DECC4EDE2356F77125A3DFA9DC43D4EBD93A00A0/fulltext/zip</uri></json:item><istex:fulltextTEI uri="https://api.istex.fr/document/DECC4EDE2356F77125A3DFA9DC43D4EBD93A00A0/fulltext/tei"><teiHeader><fileDesc><titleStmt><title level="a" type="main" xml:lang="en">Pressure‐Induced Intersite BiM (M=Ru, Ir) Valence Transitions in Hexagonal Perovskites<ref type="note" target="#nss"></ref></title></titleStmt><publicationStmt><authority>ISTEX</authority><publisher>WILEY‐VCH Verlag</publisher><pubPlace>Weinheim</pubPlace><availability><licence>© 2014 WILEY‐VCH Verlag GmbH & Co. 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R.</forename><surname>Blanchard</surname></persName><affiliation>School of Chemistry, The University of Sydney, Sydney 2006 (Australia)<address><country key="AU"></country></address></affiliation></author><author xml:id="author-0003"><persName><addName>Prof.</addName><forename type="first">Brendan J.</forename><surname>Kennedy</surname></persName><affiliation>School of Chemistry, The University of Sydney, Sydney 2006 (Australia)<address><country key="AU"></country></address></affiliation></author><author xml:id="author-0004"><persName><addName>Dr.</addName><forename type="first">Wojciech</forename><surname>Miiller</surname></persName><affiliation>School of Chemistry, The University of Sydney, Sydney 2006 (Australia)<address><country key="AU"></country></address></affiliation></author><author xml:id="author-0005"><persName><addName>Dr.</addName><forename type="first">Qingdi</forename><surname>Zhou</surname></persName><affiliation>School of Chemistry, The University of Sydney, Sydney 2006 (Australia)<address><country key="AU"></country></address></affiliation></author><author xml:id="author-0006"><persName><addName>Dr.</addName><forename type="first">Maxim</forename><surname>Avdeev</surname></persName><affiliation>Bragg Institute, ANSTO, Menai 2234 (Australia)<address><country key="AU"></country></address></affiliation></author><author xml:id="author-0007"><persName><addName>Dr.</addName><forename type="first">Mark R.</forename><surname>Johnson</surname></persName><affiliation>Institut Laue‐Langevin, BP 156, 38042 Grenoble Cedex 9 (France)<address><country key="FR"></country></address></affiliation></author><author xml:id="author-0008"><persName><addName>Dr.</addName><forename type="first">Mohamed</forename><surname>Zbiri</surname></persName><affiliation>Institut Laue‐Langevin, BP 156, 38042 Grenoble Cedex 9 (France)<address><country key="FR"></country></address></affiliation></author><author xml:id="author-0009"><persName><addName>Dr.</addName><forename type="first">Gaston</forename><surname>Garbarino</surname></persName><affiliation>European Synchrotron Research Facility, BP 220, 38043 Grenoble Cedex 9 (France)<address><country key="FR"></country></address></affiliation></author><author xml:id="author-0010"><persName><addName>Dr.</addName><forename type="first">William G.</forename><surname>Marshall</surname></persName><affiliation>ISIS Facility, STFC, Rutherford Appleton Laboratory, Didcot OX11 0QX (UK)<address><country key="GB"></country></address></affiliation></author><author xml:id="author-0011"><persName><addName>Dr.</addName><forename type="first">Qinfen</forename><surname>Gu</surname></persName><affiliation>Australian Synchrotron, 800 Blackburn Road, Clayton 3168 (Australia)<address><country key="AU"></country></address></affiliation></author><author xml:id="author-0012" role="corresp"><persName><addName>Prof.</addName><forename type="first">Chris D.</forename><surname>Ling</surname></persName><email>chris.ling@sydney.edu.au</email><affiliation>School of Chemistry, The University of Sydney, Sydney 2006 (Australia)<address><country key="AU"></country></address></affiliation><affiliation>School of Chemistry, The University of Sydney, Sydney 2006 (Australia)===</affiliation></author><idno type="istex">DECC4EDE2356F77125A3DFA9DC43D4EBD93A00A0</idno><idno type="ark">ark:/67375/WNG-T3310NMV-7</idno><idno type="DOI">10.1002/anie.201311159</idno><idno type="unit">ANIE201311159</idno><idno type="toTypesetVersion">file:ANIE.ANIE201311159.pdf</idno></analytic><monogr><title level="j" type="main">Angewandte Chemie International Edition</title><title level="j" type="alt">ANGEWANDTE CHEMIE INTERNATIONAL EDITION</title><idno type="pISSN">1433-7851</idno><idno type="eISSN">1521-3773</idno><idno type="book-DOI">10.1002/(ISSN)1521-3773</idno><idno type="book-part-DOI">10.1002/anie.v53.13</idno><idno type="product">ANIE</idno><imprint><biblScope unit="vol">53</biblScope><biblScope unit="issue">13</biblScope><biblScope unit="page" from="3414">3414</biblScope><biblScope unit="page" to="3417">3417</biblScope><biblScope unit="page-count">4</biblScope><publisher>WILEY‐VCH Verlag</publisher><pubPlace>Weinheim</pubPlace><date type="published" when="2014-03-24"></date></imprint></monogr></biblStruct></sourceDesc></fileDesc><profileDesc><abstract xml:lang="en" style="main"><head>Abstract</head><p>Pressure‐induced charge transfer from Bi to Ir/Ru is observed in the hexagonal perovskites Ba<hi rend="subscript">3+<hi rend="italic">n</hi></hi>BiM<hi rend="subscript">2+<hi rend="italic">n</hi></hi>O<hi rend="subscript">9+3<hi rend="italic">n</hi></hi> (<hi rend="italic">n</hi>=0,1; M=Ir,Ru). These compounds show first‐order, circa 1 % volume contractions at room temperature above 5 GPa, which are due to the large reduction in the effective ionic radius of Bi when the 6s shell is emptied on oxidation, compared to the relatively negligible effect of reduction on the radii of Ir or Ru. They are the first such transitions involving 4d and 5d compounds, and they double the total number of cases known. Ab initio calculations suggest that magnetic interactions through very short (ca. 2.6 Å) MM bonds contribute to the finely balanced nature of their electronic states.</p></abstract><abstract xml:lang="en" style="graphical"><p><hi rend="bold">Pressure‐induced charge transfer</hi> from one element to another in three hexagonal perovskites represent the first such transitions involving 4d or 5d metals, and double the total number ever observed. Electrons can be “squeezed” from the 6s shell of Bi into the 4d or 5d shells of Ru/Ir, resulting in a 1 % volume reduction that becomes favorable above 5 GPa.<figure type="box"><media mimeType="image" url="urn:x-wiley:14337851:media:ANIE201311159:content"></media></figure></p></abstract><textClass><keywords xml:lang="en"><term xml:id="kwd1">ab initio calculations</term><term xml:id="kwd2">charge transfer</term><term xml:id="kwd3">high‐pressure chemistry</term><term xml:id="kwd4">perovskite phases</term><term xml:id="kwd5">phase transitions</term></keywords><keywords rend="articleCategory"><term>Communication</term></keywords><keywords rend="tocHeading1"><term>Communications</term></keywords><keywords rend="tocHeading2"><term>Metal Oxides</term></keywords></textClass><langUsage><language ident="en"></language></langUsage></profileDesc></teiHeader></istex:fulltextTEI></fulltext><metadata><istex:metadataXml wicri:clean="Wiley, elements deleted: body"><istex:xmlDeclaration>version="1.0" encoding="UTF-8" standalone="yes"</istex:xmlDeclaration><istex:document><component version="2.0" type="serialArticle" xml:lang="en"><header><publicationMeta level="product"><publisherInfo><publisherName>WILEY‐VCH Verlag</publisherName><publisherLoc>Weinheim</publisherLoc></publisherInfo><doi registered="yes">10.1002/(ISSN)1521-3773</doi><issn type="print">1433-7851</issn><issn type="electronic">1521-3773</issn><idGroup><id type="product" value="ANIE"></id></idGroup><titleGroup><title type="main" xml:lang="en" sort="ANGEWANDTE CHEMIE INTERNATIONAL EDITION">Angewandte Chemie International Edition</title><title type="short">Angew. Chem. Int. Ed.</title></titleGroup></publicationMeta><publicationMeta level="part" position="130"><doi origin="wiley" registered="yes">10.1002/anie.v53.13</doi><numberingGroup><numbering type="journalVolume" number="53">53</numbering><numbering type="journalIssue">13</numbering></numberingGroup><coverDate startDate="2014-03-24">March 24, 2014</coverDate></publicationMeta><publicationMeta level="unit" type="shortCommunication" position="31" status="forIssue"><doi origin="wiley" registered="yes">10.1002/anie.201311159</doi><idGroup><id type="unit" value="ANIE201311159"></id></idGroup><countGroup><count type="pageTotal" number="4"></count></countGroup><titleGroup><title type="articleCategory">Communication</title><title type="tocHeading1">Communications</title><title type="tocHeading2">Metal Oxides</title></titleGroup><copyright ownership="publisher">© 2014 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim</copyright><eventGroup><event type="manuscriptReceived" date="2013-12-23"></event><event type="manuscriptRevised" date="2014-01-20"></event><event type="xmlConverted" agent="Converter:JWSART34_TO_WML3G version:3.3.3 mode:FullText" date="2014-07-08"></event><event type="xmlConverted" agent="Converter:WILEY_ML3G_TO_WILEY_ML3GV2 version:3.3.3 mode:FullText" date="2014-07-08"></event><event type="publishedOnlineEarlyUnpaginated" date="2014-02-24"></event><event type="publishedOnlineFinalForm" date="2014-03-19"></event><event type="firstOnline" date="2014-02-24"></event><event type="xmlConverted" agent="Converter:WML3G_To_WML3G version:4.6.4 mode:FullText" date="2015-10-07"></event></eventGroup><numberingGroup><numbering type="pageFirst">3414</numbering><numbering type="pageLast">3417</numbering></numberingGroup><correspondenceTo>School of Chemistry, The University of Sydney, Sydney 2006 (Australia)===</correspondenceTo><linkGroup><link type="toTypesetVersion" href="file:ANIE.ANIE201311159.pdf"></link></linkGroup></publicationMeta><contentMeta><countGroup><count type="figureTotal" number="4"></count><count type="tableTotal" number="0"></count><count type="referenceTotal" number="28"></count></countGroup><titleGroup><title type="main" xml:lang="en">Pressure‐Induced Intersite BiM (M=Ru, Ir) Valence Transitions in Hexagonal Perovskites<link href="#nss"></link></title></titleGroup><creators><creator xml:id="au1" creatorRole="author" affiliationRef="#aa"><personName><givenNames>Zixin</givenNames><familyName>Huang</familyName></personName></creator><creator xml:id="au2" creatorRole="author" affiliationRef="#aa"><personName><givenNames>Josie E.</givenNames><familyName>Auckett</familyName></personName></creator><creator xml:id="au3" creatorRole="author" affiliationRef="#aa"><personName><honorifics>Dr.</honorifics><givenNames>Peter E. R.</givenNames><familyName>Blanchard</familyName></personName></creator><creator xml:id="au4" creatorRole="author" affiliationRef="#aa"><personName><honorifics>Prof.</honorifics><givenNames>Brendan J.</givenNames><familyName>Kennedy</familyName></personName></creator><creator xml:id="au5" creatorRole="author" affiliationRef="#aa"><personName><honorifics>Dr.</honorifics><givenNames>Wojciech</givenNames><familyName>Miiller</familyName></personName></creator><creator xml:id="au6" creatorRole="author" affiliationRef="#aa"><personName><honorifics>Dr.</honorifics><givenNames>Qingdi</givenNames><familyName>Zhou</familyName></personName></creator><creator xml:id="au7" creatorRole="author" affiliationRef="#ab"><personName><honorifics>Dr.</honorifics><givenNames>Maxim</givenNames><familyName>Avdeev</familyName></personName></creator><creator xml:id="au8" creatorRole="author" affiliationRef="#ac"><personName><honorifics>Dr.</honorifics><givenNames>Mark R.</givenNames><familyName>Johnson</familyName></personName></creator><creator xml:id="au9" creatorRole="author" affiliationRef="#ac"><personName><honorifics>Dr.</honorifics><givenNames>Mohamed</givenNames><familyName>Zbiri</familyName></personName></creator><creator xml:id="au10" creatorRole="author" affiliationRef="#ad"><personName><honorifics>Dr.</honorifics><givenNames>Gaston</givenNames><familyName>Garbarino</familyName></personName></creator><creator xml:id="au11" creatorRole="author" affiliationRef="#ae"><personName><honorifics>Dr.</honorifics><givenNames>William G.</givenNames><familyName>Marshall</familyName></personName></creator><creator xml:id="au12" creatorRole="author" affiliationRef="#af"><personName><honorifics>Dr.</honorifics><givenNames>Qinfen</givenNames><familyName>Gu</familyName></personName></creator><creator xml:id="au13" creatorRole="author" affiliationRef="#aa" corresponding="yes"><personName><honorifics>Prof.</honorifics><givenNames>Chris D.</givenNames><familyName>Ling</familyName></personName><contactDetails><email>chris.ling@sydney.edu.au</email></contactDetails></creator></creators><affiliationGroup><affiliation xml:id="aa" countryCode="AU" type="organization"><unparsedAffiliation>School of Chemistry, The University of Sydney, Sydney 2006 (Australia)</unparsedAffiliation></affiliation><affiliation xml:id="ab" countryCode="AU" type="organization"><unparsedAffiliation>Bragg Institute, ANSTO, Menai 2234 (Australia)</unparsedAffiliation></affiliation><affiliation xml:id="ac" countryCode="FR" type="organization"><unparsedAffiliation>Institut Laue‐Langevin, BP 156, 38042 Grenoble Cedex 9 (France)</unparsedAffiliation></affiliation><affiliation xml:id="ad" countryCode="FR" type="organization"><unparsedAffiliation>European Synchrotron Research Facility, BP 220, 38043 Grenoble Cedex 9 (France)</unparsedAffiliation></affiliation><affiliation xml:id="ae" countryCode="GB" type="organization"><unparsedAffiliation>ISIS Facility, STFC, Rutherford Appleton Laboratory, Didcot OX11 0QX (UK)</unparsedAffiliation></affiliation><affiliation xml:id="af" countryCode="AU" type="organization"><unparsedAffiliation>Australian Synchrotron, 800 Blackburn Road, Clayton 3168 (Australia)</unparsedAffiliation></affiliation></affiliationGroup><keywordGroup xml:lang="en" type="author"><keyword xml:id="kwd1">ab initio calculations</keyword><keyword xml:id="kwd2">charge transfer</keyword><keyword xml:id="kwd3">high‐pressure chemistry</keyword><keyword xml:id="kwd4">perovskite phases</keyword><keyword xml:id="kwd5">phase transitions</keyword></keywordGroup><fundingInfo><fundingAgency>Australian Research Council</fundingAgency></fundingInfo><fundingInfo><fundingAgency>Australian Institute of Nuclear Science and Engineering</fundingAgency></fundingInfo><fundingInfo><fundingAgency>Australian Synchrotron</fundingAgency></fundingInfo><fundingInfo><fundingAgency>ESRF</fundingAgency></fundingInfo><supportingInformation><p>As a service to our authors and readers, this journal provides supporting information supplied by the authors. Such materials are peer reviewed and may be re‐organized for online delivery, but are not copy‐edited or typeset. Technical support issues arising from supporting information (other than missing files) should be addressed to the authors.
</p><supportingInfoItem><mediaResource alt="supporting information" href="urn-x:wiley:14337851:media:anie201311159:anie_201311159_sm_miscellaneous_information"></mediaResource><caption>miscellaneous_information</caption></supportingInfoItem></supportingInformation><abstractGroup><abstract type="main" xml:lang="en"><title type="main">Abstract</title><p>Pressure‐induced charge transfer from Bi to Ir/Ru is observed in the hexagonal perovskites Ba<sub>3+<i>n</i></sub>BiM<sub>2+<i>n</i></sub>O<sub>9+3<i>n</i></sub> (<i>n</i>=0,1; M=Ir,Ru). These compounds show first‐order, circa 1 % volume contractions at room temperature above 5 GPa, which are due to the large reduction in the effective ionic radius of Bi when the 6s shell is emptied on oxidation, compared to the relatively negligible effect of reduction on the radii of Ir or Ru. They are the first such transitions involving 4d and 5d compounds, and they double the total number of cases known. Ab initio calculations suggest that magnetic interactions through very short (ca. 2.6 Å) MM bonds contribute to the finely balanced nature of their electronic states.</p></abstract><abstract type="graphical" xml:lang="en"><p><b>Pressure‐induced charge transfer</b> from one element to another in three hexagonal perovskites represent the first such transitions involving 4d or 5d metals, and double the total number ever observed. Electrons can be “squeezed” from the 6s shell of Bi into the 4d or 5d shells of Ru/Ir, resulting in a 1 % volume reduction that becomes favorable above 5 GPa.<blockFixed type="graphic"><mediaResourceGroup><mediaResource alt="image" eRights="yes" copyright="WILEY-VCH" href="urn:x-wiley:14337851:media:ANIE201311159:content"></mediaResource></mediaResourceGroup></blockFixed></p></abstract></abstractGroup></contentMeta><noteGroup><note xml:id="nss"><p>This work was supported by the Australian Research Council, the Australian Institute of Nuclear Science and Engineering, the Australian Synchrotron, and the ESRF.</p></note></noteGroup></header></component></istex:document></istex:metadataXml><mods version="3.6"><titleInfo lang="en"><title>Pressure‐Induced Intersite BiM (M=Ru, Ir) Valence Transitions in Hexagonal Perovskites</title></titleInfo><titleInfo type="alternative" contentType="CDATA" lang="en"><title>Pressure‐Induced Intersite BiM (M=Ru, Ir) Valence Transitions in Hexagonal Perovskites</title></titleInfo><name type="personal"><namePart type="given">Zixin</namePart><namePart type="family">Huang</namePart><affiliation>School of Chemistry, The University of Sydney, Sydney 2006 (Australia)</affiliation><role><roleTerm type="text">author</roleTerm></role></name><name type="personal"><namePart type="given">Josie E.</namePart><namePart type="family">Auckett</namePart><affiliation>School of Chemistry, The University of Sydney, Sydney 2006 (Australia)</affiliation><role><roleTerm type="text">author</roleTerm></role></name><name type="personal"><namePart type="termsOfAddress">Dr.</namePart><namePart type="given">Peter E. R.</namePart><namePart type="family">Blanchard</namePart><affiliation>School of Chemistry, The University of Sydney, Sydney 2006 (Australia)</affiliation><role><roleTerm type="text">author</roleTerm></role></name><name type="personal"><namePart type="termsOfAddress">Prof.</namePart><namePart type="given">Brendan J.</namePart><namePart type="family">Kennedy</namePart><affiliation>School of Chemistry, The University of Sydney, Sydney 2006 (Australia)</affiliation><role><roleTerm type="text">author</roleTerm></role></name><name type="personal"><namePart type="termsOfAddress">Dr.</namePart><namePart type="given">Wojciech</namePart><namePart type="family">Miiller</namePart><affiliation>School of Chemistry, The University of Sydney, Sydney 2006 (Australia)</affiliation><role><roleTerm type="text">author</roleTerm></role></name><name type="personal"><namePart type="termsOfAddress">Dr.</namePart><namePart type="given">Qingdi</namePart><namePart type="family">Zhou</namePart><affiliation>School of Chemistry, The University of Sydney, Sydney 2006 (Australia)</affiliation><role><roleTerm type="text">author</roleTerm></role></name><name type="personal"><namePart type="termsOfAddress">Dr.</namePart><namePart type="given">Maxim</namePart><namePart type="family">Avdeev</namePart><affiliation>Bragg Institute, ANSTO, Menai 2234 (Australia)</affiliation><role><roleTerm type="text">author</roleTerm></role></name><name type="personal"><namePart type="termsOfAddress">Dr.</namePart><namePart type="given">Mark R.</namePart><namePart type="family">Johnson</namePart><affiliation>Institut Laue‐Langevin, BP 156, 38042 Grenoble Cedex 9 (France)</affiliation><role><roleTerm type="text">author</roleTerm></role></name><name type="personal"><namePart type="termsOfAddress">Dr.</namePart><namePart type="given">Mohamed</namePart><namePart type="family">Zbiri</namePart><affiliation>Institut Laue‐Langevin, BP 156, 38042 Grenoble Cedex 9 (France)</affiliation><role><roleTerm type="text">author</roleTerm></role></name><name type="personal"><namePart type="termsOfAddress">Dr.</namePart><namePart type="given">Gaston</namePart><namePart type="family">Garbarino</namePart><affiliation>European Synchrotron Research Facility, BP 220, 38043 Grenoble Cedex 9 (France)</affiliation><role><roleTerm type="text">author</roleTerm></role></name><name type="personal"><namePart type="termsOfAddress">Dr.</namePart><namePart type="given">William G.</namePart><namePart type="family">Marshall</namePart><affiliation>ISIS Facility, STFC, Rutherford Appleton Laboratory, Didcot OX11 0QX (UK)</affiliation><role><roleTerm type="text">author</roleTerm></role></name><name type="personal"><namePart type="termsOfAddress">Dr.</namePart><namePart type="given">Qinfen</namePart><namePart type="family">Gu</namePart><affiliation>Australian Synchrotron, 800 Blackburn Road, Clayton 3168 (Australia)</affiliation><role><roleTerm type="text">author</roleTerm></role></name><name type="personal"><namePart type="termsOfAddress">Prof.</namePart><namePart type="given">Chris D.</namePart><namePart type="family">Ling</namePart><affiliation>School of Chemistry, The University of Sydney, Sydney 2006 (Australia)</affiliation><affiliation>E-mail: chris.ling@sydney.edu.au</affiliation><affiliation>Correspondence address: School of Chemistry, The University of Sydney, Sydney 2006 (Australia)===</affiliation><role><roleTerm type="text">author</roleTerm></role></name><typeOfResource>text</typeOfResource><genre type="brief-communication" displayLabel="shortCommunication" authority="ISTEX" authorityURI="https://content-type.data.istex.fr" valueURI="https://content-type.data.istex.fr/ark:/67375/XTP-S9SX2MFS-0">brief-communication</genre><originInfo><publisher>WILEY‐VCH Verlag</publisher><place><placeTerm type="text">Weinheim</placeTerm></place><dateIssued encoding="w3cdtf">2014-03-24</dateIssued><dateCaptured encoding="w3cdtf">2013-12-23</dateCaptured><copyrightDate encoding="w3cdtf">2014</copyrightDate></originInfo><language><languageTerm type="code" authority="rfc3066">en</languageTerm><languageTerm type="code" authority="iso639-2b">eng</languageTerm></language><physicalDescription><extent unit="figures">4</extent><extent unit="tables">0</extent><extent unit="references">28</extent></physicalDescription><abstract lang="en">Pressure‐induced charge transfer from Bi to Ir/Ru is observed in the hexagonal perovskites Ba3+nBiM2+nO9+3n (n=0,1; M=Ir,Ru). These compounds show first‐order, circa 1 % volume contractions at room temperature above 5 GPa, which are due to the large reduction in the effective ionic radius of Bi when the 6s shell is emptied on oxidation, compared to the relatively negligible effect of reduction on the radii of Ir or Ru. They are the first such transitions involving 4d and 5d compounds, and they double the total number of cases known. Ab initio calculations suggest that magnetic interactions through very short (ca. 2.6 Å) MM bonds contribute to the finely balanced nature of their electronic states.</abstract><abstract>Pressure‐induced charge transfer from one element to another in three hexagonal perovskites represent the first such transitions involving 4d or 5d metals, and double the total number ever observed. Electrons can be “squeezed” from the 6s shell of Bi into the 4d or 5d shells of Ru/Ir, resulting in a 1 % volume reduction that becomes favorable above 5 GPa.</abstract><note type="content">*This work was supported by the Australian Research Council, the Australian Institute of Nuclear Science and Engineering, the Australian Synchrotron, and the ESRF.</note><note type="funding">Australian Research Council</note><note type="funding">Australian Institute of Nuclear Science and Engineering</note><note type="funding">Australian Synchrotron</note><note type="funding">ESRF</note><subject lang="en"><genre>keywords</genre><topic>ab initio calculations</topic><topic>charge transfer</topic><topic>high‐pressure chemistry</topic><topic>perovskite phases</topic><topic>phase transitions</topic></subject><relatedItem type="host"><titleInfo><title>Angewandte Chemie International Edition</title></titleInfo><titleInfo type="abbreviated"><title>Angew. Chem. Int. 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