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muzi1984木虫 (小有名气)
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[交流]
[b]急求BaTiO3晶体结构[/b]
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如题所示，哪位能帮俺查一下BaTiO3的晶体结构，不甚感激！ 包括：空间群（应该有六七个吧），晶胞参数，原子坐标，谢谢 |
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gyliu
铁杆木虫 (职业作家)
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*data for ICSD #67519 Coll Code 67519 Rec Date 1993/08/22 Chem Name Barium Titanate Structured Ba (Ti O3) Sum Ba1 O3 Ti1 ANX ABX3 D(calc) 6.02 Title Structural Parameters and Electron Difference density in BaTiO3 Author(s) Buttner, R.H.;Maslen, E.N. Reference Acta Crystallographica B (39,1983-) (1992), 48, 764-769 Unit Cell 3.9998(8) 3.9998(28) 4.0180(8) 90. 90. 90. Vol 64.28 Z 1 Space Group P 4/m m m SG Number 123 Cryst Sys tetragonal Pearson tP5 Wyckoff e d c a R Value .013 Red Cell P 3.999 3.999 4.018 90 90 90 64.282 Trans Red 1.000 0.000 0.000 / 0.000 1.000 0.000 / 0.000 0.000 1.000 Comments Electron structure calculation The structure has been assigned a PDF number (calculated powder diffraction data): 01-079-2264 Structure type : BaTiO3(tet) X-ray diffraction from single crystal Atom # OX SITE x y z SOF H Ba 1 +2 1 a 0 0 0 1. 0 Ti 1 +4 1 d 0.5 0.5 0.5 1. 0 O 1 -2 1 c 0.5 0.5 0 1. 0 O 2 -2 2 e 0.5 0 0.5 1. 0 Lbl Type U11 U22 U33 U12 U13 U23 Ba1 Ba2+ 0.00525(6) 0.00525(6) 0.00594(10) 0 0 0 Ti1 Ti4+ 0.00837(14) 0.00837(14) 0.00965(31) 0 0 0 O1 O2- 0.00695(51) 0.00695(51) 0.0092(12) 0 0 0 O2 O2- 0.00680(47) 0.00649(56) 0.00785(53) 0 0 0 *end for ICSD #67519 |
7楼2009-03-04 16:12:47
gyliu
铁杆木虫 (职业作家)
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*data for ICSD #6102 Coll Code 6102 Rec Date 1980/01/01 Mod Date 2005/10/01 Chem Name Barium Titanate Structured Ba (Ti O3) Sum Ba1 O3 Ti1 ANX ABX3 D(calc) 6.04 Title Strucure of rhomboedral ferroelectric barium titanate Author(s) Hewat, A.W. Reference Ferroelectrics (1974), 6, 215-218 Phase Transition (1992), 38, 127-220 Unit Cell 4.001 4.001 4.001 89.85 89.85 89.85 Vol 64.05 Z 1 Space Group R 3 m R SG Number 160 Cryst Sys trigonal/rhombohedral Pearson hR5 Wyckoff b a2 R Value .0186 Red Cell RR 4.001 4.001 4.001 89.85 89.85 89.85 64.047 Trans Red 1.000 0.000 0.000 / 0.000 1.000 0.000 / 0.000 0.000 1.000 Comments Stable below 183 K (2nd ref., Tomaszewski) Hexagonal setting: 5.651, 6.948 The structure has been assigned a PDF number (experimental powder diffraction data): 85-368 Structure type : FeBiO3 X-ray diffraction from single crystal 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) Ba 1 +2 1 a 0.013(3) 0.013(3) 0.013(3) 1. 0 0.26 Ti 1 +4 1 a 0.5 0.5 0.5 1. 0 0.1 O 1 -2 3 b 0.524(2) 0.524(2) 0.031(2) 1. 0 0.25 *end for ICSD #6102 |
2楼2009-03-04 16:07:47
gyliu
铁杆木虫 (职业作家)
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★ ★ ★ ★ ★ ★ ★ ★
muzi1984(金币+8,VIP+0):文献中还有pm和cm空间群，能否再查一下，谢谢 3-4 19:26
muzi1984(金币+8,VIP+0):文献中还有pm和cm空间群，能否再查一下，谢谢 3-4 19:26
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*data for ICSD #23759 Coll Code 23759 Rec Date 1980/01/01 Mod Date 1988/01/20 Chem Name Barium Titanium Oxide Structured Ba Ti O3 Sum Ba1 O3 Ti1 ANX ABX3 D(calc) 6.02 Title X-ray and Neutron Diffraction Study of Tetragonal Barium Titanate Author(s) Harada, J.;Pedersen, T.;Barnea, Z. Reference Acta Crystallographica A (24,1968-38,1982) (1970), 26, 336-344 Unit Cell 3.9945 3.9945 4.0335 90. 90. 90. Vol 64.36 Z 1 Space Group P 4 m m SG Number 99 Cryst Sys tetragonal Pearson tP5 Wyckoff c b2 a R Value .026 Red Cell P 3.994 3.994 4.033 90 90 90 64.359 Trans Red 1.000 0.000 0.000 / 0.000 1.000 0.000 / 0.000 0.000 1.000 Comments Neutron diffraction (single crystal) The structure has been assigned a PDF number (calculated powder diffraction data): 01-073-1283 Structure type : PbTiO3 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 Ba 1 +2 1 a 0 0 0 1. 0 Ti 1 +4 1 b 0.5 0.5 0.5135 1. 0 O 1 -2 1 b 0.5 0.5 -.0250(4) 1. 0 O 2 -2 2 c 0.5 0 0.4850(3) 1. 0 Lbl Type B11 B22 B33 B12 B13 B23 Ba1 Ba2+ 0.53(6) 0.53(6) 0.34(4) 0 0 0 Ti1 Ti4+ 0.27(6) 0.27(6) 0.33(4) 0 0 0 O1 O2- 0.57(6) 0.56(1) 0.32(3) 0 0 0 O2 O2- 0.67(1) 0.67(1) 0.33(3) 0 0 0 *end for ICSD #23759 |
3楼2009-03-04 16:08:43
gyliu
铁杆木虫 (职业作家)
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*data for ICSD #154346 Coll Code 154346 Rec Date 2007/04/01 Chem Name Barium Titanate Structured Ba (Ti O3) Sum Ba1 O3 Ti1 ANX ABX3 D(calc) 6.16 Title Phase transitions in Ba Ti O3: a high-pressure neutron diffraction study Author(s) Hayward, S.A.;Redfern, S.A.T.;Stone, H.J.;Tucker, M.G.;Whittle, K.R.;Marshall, W.G. Reference Zeitschrift fuer Kristallographie (149,1979-) (2005), 220, 735-739 Unit Cell 3.9594(6) 5.6266(10) 5.6435(10) 90. 90. 90. Vol 125.73 Z 2 Space Group A m m 2 SG Number 38 Cryst Sys orthorhombic Pearson oS10 Wyckoff e b2 a Red Cell A 3.959 3.984 3.984 90.171 90 89.999 62.863 Trans Red 1.000 0.000 0.000 / 0.000 0.500 -0.500 / 0.000 0.500 0.500 Comments Neutron diffraction (powder) Pressure in MPa: 3200 Rietveld profile refinement applied Temperature in Kelvin: 165 No R value given in the paper. Atom # OX SITE x y z SOF H Ba 1 +2 2 a 0. 0. 0. 1. 0 Ti 1 +4 2 b 0.5 0.5 0.515(5) 1. 0 O 1 -2 2 b 0.5 0.5 0.009(7) 1. 0 O 2 -2 4 e 0.5 0.264(2) 0.248(8) 1. 0 *end for ICSD #154346 |
4楼2009-03-04 16:10:00
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