中科院物理所-Rietveld方法原理教學(xué)課件

LecturenotesRietveld方法原理陳小龍中國科學(xué)院物理研究所2019.10杭州IsostructuralCompoundsBpnudorpattornd(Gd)Nd2cuo4Gd2Cu04a=0.39419nma=3.8938nmc=1.21627mmc=11.8810nmZN=0.353Z=0.349XRDpatternsofSolidsolutionNasr4-xBaxB3Og(Osxs4):FirstcubicborateonlywithBO3Cubicboratesareestimatedbelow1%0PhasetransitionofBaTiO3fromtetragonaltocubicatabout132C圖16Batio的(220)和(022)幫射線峰形分析YBa.BOo:PhasetransitionandstructuredeterminationS.G.:P63Cm(No.185)S.G.:R-3(No.148)a=9.4235(4)A,c=17.602(1)Aa=1304410,c=9.5291(1)A1100°C1140°CLiAIB,Os::SearchfornewSHGmaterialsOBB[B3O715-&[AlB2O715-StructuralDataforLiAlB2O5B(ALi0.000C0.378(1)0.25002.6(3Al8f0.1948(2)0.1523(2)0.1510(2)1.18(4)B(1)8f-0.0662(7)0.3266(7-0.0308(8)1.5(1)B(2)8f0.2341(8)-0.0050(6)0.4071(8)1.4(1)O(1)8f0.0582(4)0.2754(3)0.1104(4)1.63(8)O(2)8f0.1232(3)0.2944(3)0.1897(3)0.98(8)O(3)8f-0.1386(4)0.4271(3)0.0238(4)1.76(8)O(4)1581(4)0.0184(3)0.2428(4)1.64(8)O(5)8f0.1846(3)0.1071(3)0.0311(4)1.19(8)FinalrefinementofNewcompoundoflialb,o40000LIAIBOlobs-lcal30000G10000LA敲M2e(degree)StructurevsTemperature:KCaCO3Femperature(K0.8120(3)0.1880(3)0.5byx-raydataa.095-6731f0.6670.333335lce0.333295-673ld0.333330.60667+295-673810446)0189578)0.53k0.807409)019026(90.54730.810010)9182(-10)0.557382)019052(12)0.5673LiSr4B3Og:Acomparisonbetweenstructuredeterminationfromsingle-crystalandpowderX-raydiffractionSingle-crystal:Rint=0.0745R(alldata)=0.0695wR,(alldata)=0.1887withweightingschemeW=1[o(Fo2)+(0.0000P)2+359.71PwhereP=(Fo2+2Fc2)/3SDPD:R=