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CollectionofSimulatedXRDPowderPatternsforZeolitesEditors:M.M.J.TreacyandJ.B.HigginsFourthRevisedEditionELSEVIERAmsterdam-London-NewYork-Oxford-Paris-Shannon-TokyoPublishedonbehalfoftheStuctureCommisionoftheInternationalZeoliteAssociation2001Treacy_VW9/4/0114:05Pagina2TABLEOFCONTENTSPreface......................................................3ExplanatoryNotes..........................................5PowderPatternIdentificationTable.........................9PowderPatterns............................................17PowderPatternSimulationsofDisorderedIntergrowths......375AtomicCoordinates.........................................383PREFACEThesynthesisandcharacterizationofnewzeolitematerialscontinuesunabated.TheIZAStruc-tureCommissionhasrecognizedthirty-fivenewtopologiessincethe3rdeditionofthisCollectionwaspreparedin1995.Thetotalnumberofzeolitestructurerefinementshassurpassed3000withover1000newrefinementssince1995.Notsurprisingly,themostscrutinizedframeworktopologyisthatoffaujasite,FAU,withabout600structuralstudies.Probablynootherinorganichoststructurehasreceivedsuchattention.WiththesenumbersitisapparentthatthisCollectionisnotcomprehensive.ThescopeoftheCollectionhasbeenbroadlydefinedtoincludematerialsofinteresttozeolitescientists,followingthepoliciesestablishedatrecentIZAconferences.Wehaveattemptedtobeasinclusiveaspossibletogivetheusersofthispublicationthemaximuminfor-mation.Thestructuresoftheporoussolidsthatweconsideredcomprisecorner-sharingtetrahedra,andarenotlimitedtoaspecificchemicalcomposition.Materialssuchasmetalphosphatesandsilicapolymorphsareincluded.ThepresentCollectionservesasasourceofreferencepatternsforpurezeolitephases.Thedatawillbehelpfulinestablishingthestructuralpurityofexperimentalphasesandinindexingtheirdiffractionpatterns.Thedatawillalsoaidinthedeterminationofchangesinthelatticeparameterswithchangingcomposition,assessingpreferredorientationeffects,backgroundevaluation,andlinebroadening.Wehavealsoincludeddiffractionpatternsofseveralcommondensesilicatephasestofacilitatetheirdetectioninmixedphasesyntheses.Thenumericaldatacomprises2θvaluesforCuKαradiation(λ=1.5418˚A),d-spacings,relativeintensities,hklMillerindicesandmultiplicity,Mhkl.Datarepresenting133frameworktopologieshavebeenincludedinthisCollection.Inmostcases,X-rayorneutronrefinementsofhydratedoras-synthesizedformsareused.Thiseditiondifferssignificantlyfromthe19963rdeditionwhichincludedatomiccoordinates.Becauseofspaceconstraintscoordinatedatahasnotbeenincludedinthisedition,butareavailableinelectronicform,alongwiththecompletecontentsofthisedition,at:file,andassociatedpostscriptplots,weregeneratedusingaCprogramwrittenbyM.M.J.Treacy.WewishtoacknowledgetheassistanceandcollaborationofthemembersoftheIZAStructureCommissioninproofreadingthemanuscriptandforprovidingadditionalinformation.Wearein-debtedtoourcompanies(NECResearchInstitute,Inc.,andAirProductsandChemicals,Inc.)forsupportofthisproject.WearegratefultoPeggyBisherforkeepingthereferencedatafilesim-peccablyorganized.Finally,weacknowledgethepatienceandsupportofourwivesLauraandCarol.MichaelM.J.Treacy,Princeton,NJJohnB.Higgins,BadDogRidge,PAJanuary2001STRUCTURECOMMISSIONMEMBERSDuncanAkporiayeRichardM.KirchnerGilbertoArtioliRaulF.LoboChristianBaerlocherLynneB.McCuskerWernerH.BaurWilfriedM.MortierAnnM.ChippindaleJosephV.SmithHermannGiesMichaelM.J.TreacyRalfW.Grosse-KuntsleveHenkvanKoningsveldJohnB.HigginsPaulA.WrightAdditionalIZApublications:AtlasofZeoliteFrameworkTypes,5threvisededition(2001),Ch.Baerlocher,W.M.MeierandD.H.Olson.CompilationofExtraFrameworkSitesinZeolites(1982),W.J.Mortier.(outofprint)VerifiedSynthesesofZeoliticMaterials,2ndrevisededition(2001),H.Robson,editor;andK.P.Lillerud,XRDpatterns.Seealso::ffractiondataandsimulatedpatternsforthereferencestructuresarelistedalphabeticallyaccordingtotherespectiveframeworktypecode.Anindexofmaterialnames,andassociatedthree-lettercodes,isincludedinthecompanionvolume,theAtlasofZeoliteFrameworkTypes(Baerlocher,MeierandOlson(2001)).COMPOSITIONCompositionsareexpressedintermsofthefullunitcellcontent.Twocompositionsareprovided.TheCHEMICALCOMPOSITIONisthenominalmaterialcompositionprovidedintheoriginalref-erence,andisusuallyobtainedf