On the application of the tolerance factor toinorganic and hybrid halide perovskites a revisedsystem公差因子的应用 无机卤化物和混合卤化物钙钛矿：一个修正 系统_

《On the application of the tolerance factor toinorganic and hybrid halide perovskites a revisedsystem公差因子的应用 无机卤化物和混合卤化物钙钛矿：一个修正 系统_》由会员上传分享，免费在线阅读，更多相关内容在学术论文-天天文库。

1、ChemicalScienceViewArticleOnlineEDGEARTICLEViewJournal

2、ViewIssueOntheapplicationofthetolerancefactortoinorganicandhybridhalideperovskites:arevisedCitethis:Chem.Sci.,2016,7,4548system†aaabcaW.Travis,‡E.N.K.Glover,‡H.Bronstein,D.O.ScanlonandR.G.Palgrave*Thetolerancefactorisawidelyusedpredict

3、orofperovskitestability.Therecentinterestinhybridperovskitesforuseassolarcellabsorbershasleadtoapplicationofthetolerancefactortothesematerialsasawaytoexplainandpredictstructure.Herewecriticallyassessthesuitabilityofthetolerancefactorforhalideperovskites.Weshowthatthetolerancefactorfailstoa

4、ccuratelypredictthestabilityofthe32knowninorganiciodideperovskites,andproposeanalternativemethod.Weintroducearevisedsetofionicradiiforcationsthatisaniondependent,thisrevisionisnecessaryduetoincreasedReceived15thDecember2015covalencyinmetal–halidebondsforheavierhalidescomparedwiththemetal-o

5、xideandfluoridebondsAccepted1stApril2016usedtocalculateShannonradii.Wealsoemploya2DstructuralmaptoaccountforthesizeCreativeCommonsAttribution3.0UnportedLicence.DOI:10.1039/c5sc04845arequirementsofthehalideanions.Togetherthesemeasuresyieldasimplesystemwhichmayassistinwww.rsc.org/chemicalscie

6、ncethesearchfornewhybridandinorganicperovskites.IntroductionTheperovskitestructurecanbeadoptedbycompoundsofformulaABX3,whereAandBarecationsandXisananion.ItisPredictingthemoststablestructureforagivenchemicalbasedonacubicarrayofcornersharingBX6octahedra,withthecompositionisanongoingchallenge

7、inchemistry,particularlyAsitecationlocatedwithinthecuboctahedralcavities.Anforsolidstatenon-molecularinorganiccompounds.TheadventalternativewaytoviewthestructureisofacubicclosepackedThisarticleislicensedunderaofmoderncomputationalmethodshassignicantlyadvancedAX3arraywiththeBsitecationswit

8、hintheoctahedralholes.Forourabilitytosuccessfullypredictthestructureofapreviouslytheperovskitestructure,themostcommonlyusedandmostunknowncomposition.1,2Thesecomputationalapproaches,successfulgeometricratioistheGoldschmidttolerancefactor,t,denedasfollows:5Open