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[求助]
求RuO2晶体原子坐标 已有1人参与
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gyliu
铁杆木虫 (职业作家)
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*data for ICSD #66939 Coll Code 66939 Rec Date 1998/6/26/星期五 Chem Name Ruthenium(IV) Oxide Structured Ru O2 Sum O2 Ru1 ANX AX2 D(calc) 7.7 Title Structural characterisation of the Pa3- -type, high pressure phase of ruthenium dioxide Author(s) Haines, J.;Leger, J.M.;Schmidt, M.W.;Petitet, J.P.;Pereira, A.S.;da Jornada, J.A.H.;Hull, S. Reference Journal of Physics and Chemistry of Solids (1998), 59, 239-243 Unit Cell 4.85892(3) 4.85892(3) 4.85892(3) 90. 90. 90. Vol 114.71 Z 4 Space Group P a -3 SG Number 205 Cryst Sys cubic Pearson cP12 Wyckoff c a R Value .0928 Red Cell P 4.858 4.858 4.858 90 90 90 114.713 Trans Red 1.000 0.000 0.000 / 0.000 1.000 0.000 / 0.000 0.000 1.000 Comments Neutron diffraction (powder) The structure has been assigned a PDF number (calculated powder diffraction data): 01-087-0726 Rietveld profile refinement applied Temperature factors available Structure type : PdF2(cP12) Atom # OX SITE x y z SOF H Ru 1 +4 4 a 0 0 0 1. 0 O 1 -2 8 c 0.35115(8) 0.35115(8) 0.35115(8) 1. 0 Lbl Type U11 U22 U33 U12 U13 U23 Ru1 Ru4+ 0.0014(1) 0.0014(1) 0.0014(1) 0.0005(1) 0.0005(1) 0.0005(1) O1 O2- 0.0019(1) 0.0019(1) 0.0019(1) 0.0004(1) 0.0004(1) 0.0004(1) Std. Notes Transformation Method: Tidy Std. Cell 4.8589 4.8589 4.8589 90 90 90 Std. Vol. 114.71 Std. Z 4 Std. SG PA3- Std. Atom Atom # OX SITE x y z SOF Ru 1 +4 4 a 0 0 0 1. O 1 -2 8 c .35115 .35115 .35115 1. *end for ICSD #66939 |
3楼2015-06-11 09:11:58
gyliu
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【答案】应助回帖
感谢参与，应助指数 +1
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*data for ICSD #172178 Coll Code 172178 Rec Date 2007/4/1/星期日 Chem Name Ruthenium Oxide Structured Ru O2 Sum O2 Ru1 ANX AX2 D(calc) 7.07 Title Synthesis, structure and physical properties of Ru ferrites: Ba M Ru5 O11 (M = Li and Cu) and Ba M'2 Ru4 O11 (M' = Mn, Fe and Co) Author(s) Foo, M.L.;Huang, Q.;Lynn, J.W.;Lee, W.-L.;Klimczuk, T.;Hagemann, I.S.;Ong, N.P.;Cava, R.J. Reference Journal of Solid State Chemistry (2006), 179(2), 563-572 Unit Cell 4.4923(7) 4.4923(7) 3.0995(9) 90.0 90.0 90.0 Vol 62.55 Z 2 Space Group P 42/m n m SG Number 136 Cryst Sys tetragonal Pearson tP6 Wyckoff f a Red Cell P 3.099 4.492 4.492 90 90 90 62.55 Trans Red 0.000 0.000 1.000 / 1.000 0.000 0.000 / 0.000 1.000 0.000 Comments Neutron diffraction (powder) Rietveld profile refinement applied Temperature factors available Structure type : TiO2(tP6) Atom # OX SITE x y z SOF H ITF(U) Ru 1 +4 2 a 0.0 0.0 0.0 1.0 0 0.01 O 1 -2 4 f 0.30346 0.30346 0.0 1.0 0 0.01 Std. Notes Transformation Method: Tidy Std. Cell 4.4923 4.4923 3.0995 90 90 90 Std. Vol. 62.55 Std. Z 2 Std. SG P42/MNM Std. Atom Atom # OX SITE x y z SOF Ru 1 +4 2 a 0 0 0 1. O 1 -2 4 f .30346 .30346 0 1. *end for ICSD #172178 |
2楼2015-06-11 09:11:16
gyliu
铁杆木虫 (职业作家)
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- 虫号: 327449
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- 性别: GG
- 专业: 凝聚态物性I:结构、力学和
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*data for ICSD #84619 Coll Code 84619 Rec Date 1999/1/19/星期二 Chem Name Ruthenium(IV) Oxide Structured Ru O2 Sum O2 Ru1 ANX AX2 D(calc) 7.18 Title Neutron diffraction study of the ambient-pressure, rutile-type and the high-pressure, (Ca Cl2)-type phases of ruthenium dioxide Author(s) Haines, J.;Leger, J.M.;Schulte, O.;Hull, S. Reference Acta Crystallographica B (39,1983-) (1997), 53, 880-884 Unit Cell 4.4865(5) 4.4347(5) 3.0934(3) 90. 90. 90. Vol 61.55 Z 2 Space Group P n n m SG Number 58 Cryst Sys orthorhombic Pearson oP6 Wyckoff g a R Value .085 Red Cell P 3.093 4.434 4.486 90 89.999 89.999 61.547 Trans Red 0.000 0.000 -1.000 / 0.000 1.000 0.000 / 1.000 0.000 0.000 Comments Neutron diffraction (powder) The structure has been assigned a PDF number (calculated powder diffraction data): 01-088-0323 Pressure in MPa: 5300 Rietveld profile refinement applied Temperature in Kelvin: 298 Temperature factors available Structure type : CaCl2 Atom # OX SITE x y z SOF H Ru 1 +4 2 a 0 0 0 1. 0 O 1 -2 4 g 0.3101(5) 0.3005(5) 0 1. 0 Lbl Type Beta11 Beta22 Beta33 Beta12 Beta13 Beta23 Ru1 Ru4+ 0.0030(8) 0.0028(8) 0.0007(5) 0.0013(5) 0 0 O1 O2- 0.0021(7) 0.0026(7) 0.0010(4) -.0020(4) 0 0 Std. Notes Transformation Method: Tidy TRANS b,a,-c Std. Cell 4.4347 4.4865 3.0934 90 90 90 Std. Vol. 61.55 Std. Z 2 Std. SG PNNM Std. Atom Atom # OX SITE x y z SOF Ru 1 +4 2 a 0 0 0 1. O 1 -2 4 g .30050 .31010 0 1. *end for ICSD #84619 |
4楼2015-06-11 09:12:16