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lclrabbit铜虫 (小有名气)
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[交流]
求助PbZrO3的晶格参数
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| 求助PbZrO3的晶格常数，原子坐标，空间群，谢谢 |
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xiexie99
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*data for ICSD #51574 Coll Code 51574 Rec Date 2003/10/01 Chem Name Lead Zirconate Structured Pb (Zr O3) Sum O3 Pb1 Zr1 ANX ABX3 D(calc) 8.11 Title Temperature dependence of order parameters in the antiferroelectric phase of Pb Zr O3 Author(s) Fujishita, H.;Katano, S. Reference Ferroelectrics (2000), 237, 209-216 Unit Cell 5.8741(1) 11.7759(2) 8.1969(2) 90 90 90 Vol 567 Z 8 Space Group P b a m SG Number 55 Cryst Sys orthorhombic Pearson oP40 Wyckoff i2 h2 g2 f e R Value 0.065 Red Cell P 5.874 8.196 11.775 89.999 89.999 90 567.003 Trans Red 1.000 0.000 0.000 / 0.000 0.000 1.000 / 0.000 -1.000 0.000 Comments Neutron diffraction (powder) Rietveld profile refinement applied Temperature in Kelvin: 100 At least one temperature factor is implausible or meaningless but agrees with the value given in the paper. Atom # OX SITE x y z SOF H ITF(B) Pb 1 +2 4 g 0.7006(6) 0.1233(3) 0.0 1. 0 0.44(4) Pb 2 +2 4 h 0.7056(5) 0.1296(3) 0.5 1. 0 0.31(4) Zr 1 +4 8 i 0.2416(3) 0.1245(4) 0.2487(5) 1. 0 0.10(2) O 1 -2 4 g 0.2750(8) 0.1554(4) 0.0 1. 0 0.36(6) O 2 -2 4 h 0.2997(8) 0.0964(4) 0.5 1. 0 0.36(5) O 3 -2 8 i 0.0318(5) 0.2618(3) 0.2792(4) 1. 0 0.37(4) O 4 -2 4 f 0.0 0.5 0.2030(4) 1. 0 0.18(5) O 5 -2 4 e 0.0 0.0 0.2293(5) 1. 0 0.44(6) *end for ICSD #51574 |
2楼2007-11-07 19:09:23
xiexie99
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*data for ICSD #39607 Coll Code 39607 Rec Date 1993/08/22 Mod Date 2003/10/01 Chem Name Lead Zirconate Structured Pb (Zr O3) Sum O3 Pb1 Zr1 ANX ABX3 D(calc) 16.02 Title X-ray diffraction study of PbZrO3 ferroelectric phase,induced by strong electric field. Author(s) Shuvaeva, V.A.;Antipin, M.Yu.;Fesenko, O.E.;Smotrakov, V.G.; Struchkov, Yu.T. Reference Kristallografiya (1992), 37, 1033-1035 Phase Transition (1992), 38, 127-220 Unit Cell 5.890(1) 5.897(1) 4.134(1) 90. 90. 90. Vol 143.59 Z 4 Space Group P b m a SG Number 57 Cryst Sys orthorhombic Pearson oP20 Wyckoff e3 a R Value 0.047 Red Cell P 4.134 5.89 5.897 90 90 90 143.588 Trans Red 0.000 0.000 1.000 / 1.000 0.000 0.000 / 0.000 1.000 0.000 Comments Stable up to 503 K (2nd ref., Tomaszewski), above Pm3-m Total SOF on at least one site differs from unity (SOF < 0.997 resp. SOF > 1.003) The structure has been assigned a PDF number: 77-856 At least one temperature factor is implausible or meaningless but agrees with the value given in the paper. Atom # OX SITE x y z SOF H Pb 1 +2 4 a 0 0 0 1. 0 Zr 1 +4 8 e 0 0.469(1) 0.5 0.5 0 O 1 -2 8 e 0 0.48(1) 0 1. 0 O 2 -2 8 e 0.26(1) 0.222(9) 0.5 0.5 0 Lbl Type U11 U22 U33 U12 U13 U23 Pb1 Pb2+ 0.0212(7) 0.020(1) 0.0122(6) 0 0 0 Zr1 Zr4+ 0.045(3) 0.001(3) 0.016(2) 0 0 0 O1 O2- 0.14(1) 0.05(1) 0.060(1) 0 0 0 O2 O2- 0.07(1) 0.05(1) 0.14(1) 0 0 0 *end for ICSD #39607 |
3楼2007-11-07 19:10:25
xiexie99
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*data for ICSD #82804 Coll Code 82804 Rec Date 1998/06/26 Chem Name Lead Zirconate Structured Pb (Zr O3) Sum O3 Pb1 Zr1 ANX ABX3 D(calc) 8.01 Title An X-ray diffraction and EXAFS study of the electric-field-induced Pb Zr O3 ferroelectric phase Author(s) Shuvaeva, V.A.;Antipin, M.Yu.;Fesenko, O.E.;Struchkov, Yu.T. Reference Journal of Physics: Condensed Matter (1996), 8, 1615-1620 Unit Cell 5.890(1) 5.897(1) 4.134(1) 90. 90. 90. Vol 143.59 Z 2 Space Group C m 2 m SG Number 38 Cryst Sys orthorhombic Pearson oS10 Wyckoff e2 a2 R Value 0.068 Red Cell C 4.134 4.167 4.167 90.068 90 89.999 71.794 Trans Red 0.000 0.000 1.000 / 0.500 -0.500 0.000 / 0.500 0.500 0.000 Comments Total SOF on at least one site differs from unity (SOF < 0.997 resp. SOF > 1.003) Atom # OX SITE x y z SOF H Pb 1 +2 2 a 0 0 0 1. 0 Zr 1 +4 4 e 0.0279(5) 0.4700(7) 0.5 0.5 0 O 1 -2 2 a 0 0.4264(36) 0 1. 0 O 2 -2 4 e 0.2831(30) 0.2356(27) 0.5 1. 0 Lbl Type U11 U22 U33 U12 U13 U23 Pb1 Pb2+ 0.013(1) 0.011(1) 0.012(1) 0 0 0 Zr1 Zr4+ 0.014(1) 0.018(2) 0.020(1) 0.015(1) 0 0 O1 O2- 0.137(4) 0.073(4) 0.111(4) 0 0 0 O2 O2- 0.075(4) 0.054(4) 0.119(4) 0.059(6) 0 0 *end for ICSD #82804 |
4楼2007-11-07 19:11:05
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5楼2007-11-07 19:11:48
