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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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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
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*data for ICSD #172911 Coll Code 172911 Rec Date 2008/02/01 Chem Name Lithium Cobalt Oxide (0.48/1/2) Structured Li0.48 Co O2 Sum Co1 Li0.48 O2 ANX AB3X6 D(calc) 4.78 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 2.8090(15) 2.8090(15) 14.3890(17) 90. 90. 120. Vol 98.33 Z 3 Space Group R -3 m H SG Number 166 Cryst Sys trigonal/rhombohedral Pearson hR3 Wyckoff c b a R Value .024 Red Cell RH 2.809 2.809 5.063 73.894 73.894 60 32.775 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 .48(6) 0 Co 1 +3.52 3 b 0 0 0.5 1 0 O 1 -2 6 c 0 0 0.23525(16) 1 0 Lbl Type U11 U22 U33 U12 U13 U23 Li1 Li1+ .030(8) .030(8) .009(5) 0 0 0 Co1 Co3.52+ .00393(6) .00393(6) .00710(8) 0 0 0 O1 O2- .0065(2) .0065(2) .0088(2) 0 0 0 *end for ICSD #172911 |
5楼2014-03-13 14:53:48
bible2
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*data for ICSD #70019 Coll Code 70019 Rec Date 1995/10/17 Mod Date 2008/02/01 Chem Name Lithium Cobalt Oxide (0.49/1/2) - Lt Structured Li0.49 Co O2 Sum Co1 Li0.49 O2 ANX A2B3X6 D(calc) 4.91 Title A reinvestigation of the structures of lithium-cobalt-oxides with neutron diffraction data Author(s) Gummow, R.J.;Liles, D.C.;Thackeray, M.M.;David, W.I.F. Reference Materials Research Bulletin (1993), 28, 1177-1184 Materials Research Bulletin (1992), 27, 327-337 Materials Research Bulletin (1993), 28, 235-246 Unit Cell 2.8253(1) 2.8253(1) 13.840(1) 90. 90. 120. Vol 95.67 Z 3 Space Group R -3 m H SG Number 166 Cryst Sys trigonal/rhombohedral Pearson hR3 Wyckoff c2 b a R Value .016 Red Cell RH 2.825 2.825 4.893 73.220 73.220 60 31.891 Trans Red 1.000 0.000 0.000 / 1.000 1.000 0.000 / 0.667 0.333 0.333 Comments In 3rd ref. data for Li.5 Co1.1 O2, z(O)=.2437(3) AE: Li1: O6; Li2: O4; Co1,2: O6; O: Li Co3 Neutron diffraction (powder) The structure has been assigned a PDF number (experimental powder diffraction data): 80-2159 Structure type prototype : Li.5CoO2(hR3) Structure type : Li.5CoO2(hR3) Atom # OX SITE x y z SOF H Li 1 +1 3 a 0 0 0 0.09(1) 0 Li 2 +1 6 c 0 0 0.375 0.20(1) 0 Co 1 +3.51 3 a 0 0 0 0.01(1) 0 Co 2 +3.51 3 b 0 0 0.5 0.99(1) 0 O 1 -2 6 c 0 0 0.2377(1) 1. 0 Lbl Type B11 B22 B33 B12 B13 B23 O1 O2- 1.96(4) 1.96(4) 0.96(3) 0.98(2) 0 0 *end for ICSD #70019 |
6楼2014-03-13 14:54:02
bible2
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*data for ICSD #159792 Coll Code 159792 Rec Date 2008/08/01 Chem Name Lithium Cobalt Oxide (0.5/1/2) Structured Li0.5 (Co O2) Sum Co1 Li0.5 O2 ANX AB2X4 D(calc) 4.78 Title Single-crystal synthesis, structure refinement and electrical properties of Li0.5 Co O2 Author(s) Takahashi, Y.;Kijima, N.;Tokiwa, K.;Watanabe, T.;Akimoto, J. Reference Journal of Physics: Condensed Matter (2007), 19, 436202-1-436202-12 Unit Cell 4.865(3) 2.809(3) 5.063(3) 90. 108.68(5) 90. Vol 65.55 Z 2 Space Group P 1 2/m 1 SG Number 10 Cryst Sys monoclinic Pearson mP7 Wyckoff n m g f a R Value .0307 Red Cell P 2.809 4.865 5.063 108.679 90 90 65.545 Trans Red 0.000 -1.000 0.000 / -1.000 0.000 0.000 / 0.000 0.000 -1.000 Comments Temperature in Kelvin: 296 X-ray diffraction from single crystal Atom # OX SITE x y z SOF H Li 1 +1 1 a 0. 0. 0. 1. 0 Co 1 +3.5 1 g 0.5 0. 0.5 1. 0 Co 2 +3.5 1 f 0. 0.5 0.5 1. 0 O 1 -2 2 m 0.2336(6) 0. 0.7065(7) 1. 0 O 2 -2 2 n 0.7354(6) 0.5 0.7057(8) 1. 0 Lbl Type U11 U22 U33 U12 U13 U23 Li1 Li1+ 0.033(10) 0.028(9) 0.014(5) 0. 0.014(8) 0. Co1 Co3.5+ 0.0054(4) 0.0048(3) 0.0056(6) 0. 0.0024(4) 0. Co2 Co3.5+ 0.0027(3) 0.0034(3) 0.0098(7) 0. 0.0023(4) 0. O1 O2- 0.0074(13) 0.0021(9) 0.009(2) 0. -0.0005(10) 0. O2 O2- 0.0064(14) 0.0115(16) 0.010(3) 0. 0.0058(14) 0. *end for ICSD #159792 |
7楼2014-03-13 14:54:13
bible2
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*data for ICSD #160719 Coll Code 160719 Rec Date 2009/02/01 Chem Name Lithium Cobalt Oxide (0.51/1/2) Structured Li0.51 (Co O2) Sum Co1 Li0.51 O2 ANX AB2X4 D(calc) 4.77 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 4.8645(1) 2.80964(7) 5.0551(1) 90. 107.908(1) 90. Vol 65.74 Z 2 Space Group C 1 2/m 1 SG Number 12 Cryst Sys monoclinic Pearson mS7 Wyckoff i h a R Value .0332 Red Cell C 2.808 2.808 5.055 74.557 74.557 60.019 32.871 Trans Red -0.500 0.500 0.000 / -0.500 -0.500 0.000 / 0.000 0.000 1.000 Comments Neutron diffraction (powder) Rietveld profile refinement applied Temperature in Kelvin: 295 Atom # OX SITE x y z SOF H Li 1 +1 4 h 0. 0.582(3) 0.5 0.255 0 Co 1 +3.49 2 a 0. 0. 0. 1. 0 O 1 -2 4 i 0.7312(2) 0. 0.2042(2) 1. 0 Lbl Type U11 U22 U33 U12 U13 U23 Co1 Co3.49+ 0.006(1) 0.011(1) 0.019(2) 0. 0.004(1) 0. O1 O2- 0.0093(6) 0.012(5) 0.0197(6) 0. 0.0058(4) 0. *end for ICSD #160719 |
8楼2014-03-13 14:54:25
bible2
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*data for ICSD #60016 Coll Code 60016 Rec Date 1986/04/14 Chem Name Lithium Cobalt Oxide (0.62/1/2) Structured Li0.62 Co O2 Sum Co1 Li0.62 O2 ANX A2B3X6 D(calc) 4.76 Title New layered structure obtained by electrochemical deintercalation of the metastable Li Co O2 (O2) variety Author(s) Mendiboure, A.;Delmas, C.;Hagenmuller, P. Reference Materials Research Bulletin (1984), 19, 1383-1392 Unit Cell 2.801(5) 2.801(5) 29.320(50) 90. 90. 120. Vol 199.21 Z 6 Space Group R -3 m H SG Number 166 Cryst Sys trigonal/rhombohedral Pearson hR7 Wyckoff c3 b a Red Cell RH 2.801 2.801 9.906 81.872 81.872 60 66.405 Trans Red 1.000 0.000 0.000 / 1.000 1.000 0.000 / 0.667 0.333 0.333 Comments 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 (experimental powder diffraction data): 77-1868 Structure type : Hf4N3 X-ray diffraction from single crystal No R value given in the paper. At least one temperature factor missing in the paper. Atom # OX SITE x y z SOF H Li 1 +1 6 c 0 0 0.0885 0.62 0 Co 1 +3.38 3 a 0 0 0 1. 0 Co 2 +3.38 3 b 0 0 0.5 1. 0 O 1 -2 6 c 0 0 0.2074 1. 0 O 2 -2 6 c 0 0 0.374 1. 0 *end for ICSD #60016 |
9楼2014-03-13 14:54:42
bible2
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★ ★ ★ ★ ★ ★ ★ ★ ★ ★
lingling3687: 金币+10, ★★★★★最佳答案, 谢谢你，能不能麻烦你把它变成cif上传文件，还有就是有x低于0.35的吗？谢谢 2014-03-17 16:26:23
lingling3687: 金币+10, ★★★★★最佳答案, 谢谢你，能不能麻烦你把它变成cif上传文件，还有就是有x低于0.35的吗？谢谢 2014-03-17 16:26:23
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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 |
10楼2014-03-13 14:54:53
