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lingling3687金虫 (正式写手)
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[求助]
LixCoO2的cif 已有1人参与
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| 求助LixCoO2的cif，其中x小于1，谢谢 |
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bible2
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*data for ICSD #160715 Coll Code 160715 Rec Date 2009/02/01 Chem Name Lithium Cobalt Oxide (0.94/1/2) Structured Li0.94 (Co O2) Sum Co1 Li0.94 O2 ANX ABX2 D(calc) 5.03 Title Magnetism and structure of Lix Co O2 and comparison to Nax Co O2 Author(s) Hertz, J.T.;Huang, Q.;McQueen, T.;Klimczuk, T.;Bos, J.W.G.;Viciu, L.;Cava, R.J. Reference Physical Review, Serie 3. B - Condensed Matter (18,1978-) (2008), 77, 075119-1-075119-12 Unit Cell 2.81593(6) 2.81593(6) 14.0604(4) 90. 90. 120. Vol 96.55 Z 3 Space Group R -3 m H SG Number 166 Cryst Sys trigonal/rhombohedral Pearson hR4 Wyckoff c b a R Value .0381 Red Cell RH 2.815 2.815 4.960 73.511 73.511 60 32.184 Trans Red 1.000 0.000 0.000 / 1.000 1.000 0.000 / 0.667 0.333 0.333 Comments The sample with composition Li0.85 Co O2 consists of 63.2% Li0.94CoO2 (this entry) and 36.8% Li0.78CoO2 (ICSD160716) Neutron diffraction (powder) Rietveld profile refinement applied Temperature in Kelvin: 295 Structure type : NaCrS2 Atom # OX SITE x y z SOF H Li 1 +1 3 a 0. 0. 0. 0.94 0 Co 1 +3.06 3 b 0. 0. 0.5 1. 0 O 1 -2 6 c 0. 0. 0.23942(7) 1. 0 Lbl Type U11 U22 U33 U12 U13 U23 Co1 Co3.06+ 0.0062(5) 0.0062(5) 0.014(1) 0.0031(2) 0. 0. O1 O2- 0.0082(5) 0.0082(5) 0.0124(4) 0.0041(4) 0. 0. *end for ICSD #160715 |
14楼2014-03-13 14:55:44
bible2
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感谢参与，应助指数 +1
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*data for ICSD #160718 Coll Code 160718 Rec Date 2009/02/01 Chem Name Lithium Cobalt Oxide (0.66/1/2) Structured Li0.66 (Co O2) Sum Co1 Li0.66 O2 ANX A2B3X6 D(calc) 4.86 Title Magnetism and structure of Lix Co O2 and comparison to Nax Co O2 Author(s) Hertz, J.T.;Huang, Q.;McQueen, T.;Klimczuk, T.;Bos, J.W.G.;Viciu, L.;Cava, R.J. Reference Physical Review, Serie 3. B - Condensed Matter (18,1978-) (2008), 77, 075119-1-075119-12 Unit Cell 2.81172(3) 2.81172(3) 14.2863(4) 90. 90. 120. Vol 97.81 Z 3 Space Group R -3 m H SG Number 166 Cryst Sys trigonal/rhombohedral Pearson hR4 Wyckoff f c b R Value .0405 Red Cell RH 2.811 2.811 5.031 73.773 73.773 60 32.604 Trans Red 1.000 0.000 0.000 / 1.000 1.000 0.000 / 0.667 0.333 0.333 Comments Neutron diffraction (powder) Rietveld profile refinement applied Temperature in Kelvin: 295 Atom # OX SITE x y z SOF H Li 1 +1 18 f 0.077(4) 0. 0. 0.11 0 Co 1 +3.34 3 b 0. 0. 0.5 1. 0 O 1 -2 6 c 0. 0. 0.23620(6) 1. 0 Lbl Type U11 U22 U33 U12 U13 U23 Co1 Co3.34+ 0.0108(5) 0.0108(5) 0.012(1) 0.0054(3) 0. 0. O1 O2- 0.0114(2) 0.0114(2) 0.0156(5) 0.0057(1) 0. 0. *end for ICSD #160718 |
2楼2014-03-13 12:03:44
lingling3687
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3楼2014-03-13 12:24:46
bible2
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*data for ICSD #172912 Coll Code 172912 Rec Date 2008/02/01 Chem Name Lithium Cobalt Oxide (0.35/1/2) Structured Li0.35 Co O2 Sum Co1 Li0.35 O2 ANX AB3X6 D(calc) 4.72 Title Structure and electron density analysis of electrochemically and chemically delithiated Li Co O2 single crystals Author(s) Takahashi, Y.;Kijima, N.;Dokko, K.;Nishizawa, M.;Uchida, I.;Akimoto, J. Reference Journal of Solid State Chemistry (2007), 180(1), 313-321 Unit Cell 2.8070(12) 2.8070(12) 14.4359(14) 90. 90. 120. Vol 98.51 Z 3 Space Group R -3 m H SG Number 166 Cryst Sys trigonal/rhombohedral Pearson hR3 Wyckoff c b a R Value .0263 Red Cell RH 2.807 2.807 5.077 73.953 73.953 60 32.835 Trans Red 1.000 0.000 0.000 / 1.000 1.000 0.000 / 0.667 0.333 0.333 Comments Electron structure calculation Temperature in Kelvin: 300 Structure type : Zr2-xSe3 X-ray diffraction from single crystal Atom # OX SITE x y z SOF H Li 1 +1 3 a 0 0 0 .35(5) 0 Co 1 +3.65 3 b 0 0 0.5 1 0 O 1 -2 6 c 0 0 0.23434(9) 1 0 Lbl Type U11 U22 U33 U12 U13 U23 Li1 Li1+ .038(11) .038(11) .009(9) 0 0 0 Co1 Co3.65+ .00373(7) .00373(7) .00915(12) 0 0 0 O1 O2- .0065(2) .0065(2) .0098(4) 0 0 0 *end for ICSD #172912 |
4楼2014-03-13 14:53:30
