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MDMW-Zircon02

MDMW-Zircon02

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Published by miningnova
A comparative study of structure of Zircon with Garnet
A comparative study of structure of Zircon with Garnet

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Categories:Types, Research, Science
Published by: miningnova on Jul 07, 2009
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05/11/2014

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THE AMERICANMTNERALOGIST, VOL,56, MAY_JUNE, 1971
THESTRUCTUREOFZIRCON: ACOMPARISONWITHGARNETKnrrn RouNSow,G. V. Grsns, eNnP. H. Rrnnr, DepartmentfGeological,ci,ences.irginia Polytechnic nstitute andStateU niaersity, Blacksbur,V rgi,nia2406I
Aesrn,{crAnanisotropic refinementofanon-metamict zirconla:6.607(I),c:5.952() A;ILt/arndi Z:4,p:4.714gm/cc;R:0.0191 from Kragero, Norway,produced theseposi-tional parametersforoxygen:y:.0661(1);z:.1953(1)Theprincipalstructural unit is achainof alternating edge-sharingSiO+ etrahedra andZrOs triangular dodecahedraextend-ingparallelto c. Thechainsarejoinedlaterallybyedge-sharingZrOs dodecahedra and areresponsible for zircon's prismatichabit and cleavage,its extreme birefringenceandopticallypositivecharacter.Similar chainsoccur ingarnetextending in three mutuallyperpendiculardirections,but they are cross-linkedby 106 octahedra as well as byXOs dodecahedra.Oxygen n zircon iscoordinated byone Si at1.622(1) A and two Zr at 2.131and 2.268 ^.The meanbond angleat oxygen is 120o, suggestingthat itsorbitals are s22hybridized,leavinga lonepairavailable to forma double bondwithSi.Ingarnetoxygen isfour-coor-dinatedand the meanbond angle is=108",suggestingsp3 hybridization withno lonepair-savailable fordouble bonding.This may explain why the Si-O bondingarnetis=0.02Alongerthan in zircon.As ingarnet,theSiOagroupis a tetragonal bisphenoid elongatedparallelto c,andthe Sivibrationellipsoidisprolatein thesame direction. Zrvibrates isotropically, but oxygen hasits maximumvibrationaxisnormalto theplaneof the coordinating Si and Zr atoms.Thedistortionsof the ZrOs triangulardodecahedronfromanideal hardsphere model can berationalizedin termsof cation-cation reoulsionacrossts shared edEes.
INrnonucrtoNZircon, ZrSiO+,occurs as an accessorymineral ingraniticandsyeniticigneous ocksand isa commondetrital componentofsedimentary ocks.Its relativelvhigh densityandresistanceo weatheringhave contributedto its extensiveuse nheavy mineral studies.Thecrystal structureofzirconwasdeterminedindependentlybyVegard(1926),Binks(1926),Hassel(1926),and Wyckoff andHendricks(1927).Krstanovi6(1958)hassince refinedthestructureusingtwo-dimensional methodsandobtainedanSi-O bondlengthof1.612A.White andGibbs(1967)observed hat this bondlength wasinconsistentwith theSiKB wave-lengthshiftmeasured or twelvemineralswith onlySiin tetrahedralcoordination. This descrepancyedtothepresentthree-dimensional efinement,whichyieldedan Si-O bondlength of.1.622A inbetter agreementwiththevaluepredictedby WhiteandGibbs.Duringthe courseof our study, Krstanovi6, Djuri6, andIli6(1968)reportedrefinedoxygencoordinateso:0.06a(1) ;z:0.t94(l)]for a metamict and782
 
STRUCTUREOFZIRCON
a non-metamictzirconusing three-dimensionalatabut theydid notgivecell dimensionsr bond enqthsor eithersrrucrure.
ExprulmnrAlDBt.trr-sThe zirconcrystal usedin thisstudywas obtained fromasyenite in Kragero,Norway.Sharp diffractionmaximaonweissenberg photographsindicate that thisspecimenisnon-metamict.This issubstantiatedbythe factthat thecell dimensionsagree with those givenby Hollandand Gottfried(1955)orgem-quatity,unirradiated zircon.Electronmicroprobeanalysis indicatedthattheonly impurity presentin detectableamounts ishafnium(-1rvt. percent).'fheunitcellparametersare a:6.607(1);c:5.982(l)A, Z:4,p:4714gm/cc.Thespacegroupisl\t/amd.Morethan 550 non-zerointensitieswere measuredwithan equi-inclinationweissenbergsingle-crystaldiffractometerusingNb-filtered Mo radia-tion anda scintillationcounter.Theintensitieswere recordedon a stripchart,integratedwithaplanimeter,corected forLpand, absorptioneffectsand convertedto structuralamplitudes.Theseweresubmittedto an isotropicleast-squarescalculation(Busing,Martin,and Levy, 1962)using the positionalparametersforoxygen(00, 0.067,0 198)determinedby Krstanovi6(1958),where theoriginwas chosenat 2f m. Form factors were takenfromthe rnternationalTables,vol. rII forSi ando, that forzt'+ was taken fromcromer andWaber(1965)andcorrected forthe reai partof anomalous dispersion.ThelFobs,swereweightedaccording toa schemeproposedby Hanson(1965),and the weightswere adjustedtogiveapproximatelyequal(uAF2)forten equally populated groupsof increasingir(obs) |stherebymaking{zerAF2)essentiallyindependentof magnitudeof the individ-uallF(obs) 'sA relativelylarge numberof lowangle, highintensity reflectionswere rejectedin thefinal refinementbecauseof extinctioneffects,and theunweighted residualfor498i1t(obs)|swas 0.020(iveightedR:0.024).Theanisotropic refinementreducedR to 0.019(weightedR:O.022),and an 1l-factortest(Hamilton,1965)showed that this relinenentwas moresignificant thanthe isotropicone.'Ihefinalpositionaland thermal parametersaregivenin Tables1 and 3. Theinteratomicdistancesand bondangles are listedin Table2.
DtscussroNThe principalstructuralunit inzirconis achain of alternating edge-sharingSiOrtetrahedraandZrOs triangulardodecahedraextendingparallelto c(Fig.1). Thechainsarejoinedlaterallyby edge-sharing
T.q.sI,n 1Postrtoxer,PAnauntnns,ANrsomoprc'Irlrpnr-a.tunnIracrors,lNo EqurvalnNrIsornoprcTpupnrerurcFacronslon ZrncoN
783
Atomr9sa"2
\tz 9n Fzt(equ1v../
Zr 0.O O.750.1250.00096(8)3.00096(8)0.0012(1)0.0 0.0 0.00.231)si 0.0 0.7s0.62s0.0014(1)0 0014(1)0.0027(3) 0.0 0.00.00.452)o0.00.0661(1) 0.19s3(1)0.0037(2)0 0031(2) o.oo29(2)0.0 0.0_00000(2) 0.s3(2)3Estinatedstandarddeviationsare inparenthesesand referto thelastdecimlplace.
 
784ROBINSON,GIBBS,AND RIBBE'Insrn2.Ixtrn,lrourc Drsrancns(A),l-ltl Axcr,rs(Drcntns)rN Zrncor
Mear' 2.645ZrOsT riangutra+D oilec hedron
Zr-o(L)t4lzr-o(B)t4l
MeanS'iOa Tetrohe.d.ron
si-ot4l'
04Distances
o-o121o-ot41
04Distances
o(A)-o(A')o(A)-(B)o(A)-o(B)o(B)-o(B')
Zr-SiZr'-Si
l2lt8lt4lt41
2.43O2)r
2.7s22)
2.4302)t
2.8+2r)
2.4942)d3 07(2)
2.eer2)
3.6262)
r.622r)b
AnglesatSi
e7.01)116.068)
to9.7r
2.268t)
2.r3rr)
2.200
Anglesat Zr64.81)80.41(2)
6e.00s)92.23r)
78.77
Angles ot o*ygen
111.02s)ee.176)14e.81s)
M:an 2.770Catio n-C ation Dis tancesZr-Zr'3.626(2)[]"Multiplicity.0bEstimated standard deviationsrefer to thelast decimalplace.tEdgesharedbetweentetrahedronand dodecahedron.dEdge sharedbetween two dodecahedra.Tesr-n 3. MecrrruupANDORTENTATToNSl PnrNcrp,c'rAxnsol rrm TrrenuAl ErLrPSorDsAtomrms displacementAxisAAngle(')with respect to:
Si rr
f9
Orr
r2rl
o.Osss),0Oss6)
0.0704)0.0723)0.0833)0.0e23)9090909r 4r37)r.4r3.7)90
90900(3.4)1.4(13.6)88.613.)90
009090900
uEstimatedstandarddeviations are inparentheses.

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