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wholelife

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[交流] 【求助】紧急求助Ca3Co4O9的ICSD数据已有4人参与

哪位热心朋友帮忙查下Ca3Co4O9的ICSD数据，我在04版的ICSD数据库中没有查到，先谢谢了啊呵呵

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1楼2010-05-04 12:14:40

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daisylu206

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帝夫(金币+1):谢谢回帖交流 2010-05-04 19:59:41
wholelife(金币+2): 2010-05-05 17:37:40

只有Ca3Co2O6，用的是这里的08版的，嘿嘿

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你你是不是加错金币了

下面的数据不是我贴的呢

[ Last edited by daisylu206 on 2010-5-6 at 15:37 ]

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2楼2010-05-04 19:56:27

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wsht212(金币+3):多谢交流 2010-05-05 11:15:57
wholelife(金币+1): 2010-05-05 17:41:16

*data for ICSD #82173
CopyRight ?2008 by Fachinformationszentrum Karlsruhe, and the U.S. Secretary of
         Commerce on behalf of the United States.  All rights reserved.
Coll Code 82173
Rec  Date 1999/11/30
Mod  Date 2006/04/01
Chem Name Tricalcium Catena-dicobaltate
Structured  Ca3 (Co2 O6)
Sum       Ca3 Co2 O6
ANX       ABC3X6
D(calc)    4.51
Title    Crystal structure and possible charge ordering in one-dimensional Ca3
         Co2 O6
Author(s) Fjellvag, H.;Gulbrandsen, E.;Aasland, S.;Olsen, A.;Hauback, B.C.
Reference Journal of Solid State Chemistry
         (1996), 124, 190-194
Unit Cell 9.061(1) 9.061(1) 10.367(1) 90. 90. 120.
Vol       737.12
Z          6
Space Group R -3 c H
SG Number 167
Cryst Sys trigonal/rhombohedral
Pearson    hR22
Wyckoff    f e b a
R Value    .038
Red Cell RH 6.269 6.269 6.269 92.539 92.539 92.539 245.705
Trans Red 0.333 -0.333 -0.333 / -0.667 -0.333 -0.333 / 0.333 0.667 -0.333
Comments Neutron diffraction (powder)
         The structure has been assigned a PDF number (calculated
         powder diffraction data): 01-089-0628
         The structure has been assigned a PDF number (experimental
         powder diffraction data): 23-111
         Rietveld profile refinement applied
         Temperature in Kelvin: 40
         Structure type : K4CdCl6
         At least one temperature factor missing in the paper.
Atom  # OX SITE    x          y          z          SOF    H
Ca 1  +2 18 e  0.3690(4) 0          0.25          1.       0
Co 1  +4 6 b 0          0          0             1.       0
Co 2  +2 6 a 0          0          0.25          1.       0
O 1  -2 36 f  0.1764(2) 0.0227(3) 0.1140(2)    1.       0
*end for ICSD #82173

*data for ICSD #82174
CopyRight ?2008 by Fachinformationszentrum Karlsruhe, and the U.S. Secretary of
         Commerce on behalf of the United States.  All rights reserved.
Coll Code 82174
Rec  Date 1999/11/30
Chem Name Tricalcium Catena-dicobaltate
Structured  Ca3 (Co2 O6)
Sum       Ca3 Co2 O6
ANX       ABC3X6
D(calc)    4.48
Title    Crystal structure and possible charge ordering in one-dimensional Ca3
         Co2 O6
Author(s) Fjellvag, H.;Gulbrandsen, E.;Aasland, S.;Olsen, A.;Hauback, B.C.
Reference Journal of Solid State Chemistry
         (1996), 124, 190-194
Unit Cell 9.087(1) 9.087(1) 10.3891(6) 90. 90. 120.
Vol       742.93
Z          6
Space Group R -3 c H
SG Number 167
Cryst Sys trigonal/rhombohedral
Pearson    hR22
Wyckoff    f e b a
R Value    .03
Red Cell RH 6.286 6.286 6.286 92.566 92.566 92.566 247.644
Trans Red 0.333 -0.333 -0.333 / -0.667 -0.333 -0.333 / 0.333 0.667 -0.333
Comments Neutron diffraction (powder)
         The structure has been assigned a PDF number (calculated
         powder diffraction data): 01-089-0629
         Rietveld profile refinement applied
         Temperature in Kelvin: 298
         Structure type : K4CdCl6
         At least one temperature factor missing in the paper.
Atom  # OX SITE    x          y          z          SOF    H
Ca 1  +2 18 e  0.3690(2) 0          0.25          1.       0
Co 1  +4 6 b 0          0          0             1.       0
Co 2  +2 6 a 0          0          0.25          1.       0
O 1  -2 36 f  0.1767(2) 0.0238(2) 0.1138(1)    1.       0
*end for ICSD #82174

*data for ICSD #82175
CopyRight ?2008 by Fachinformationszentrum Karlsruhe, and the U.S. Secretary of
         Commerce on behalf of the United States.  All rights reserved.
Coll Code 82175
Rec  Date 1999/11/30
Mod  Date 2006/04/01
Chem Name Tricalcium Catena-dicobaltate
Structured  Ca3 (Co2 O6)
Sum       Ca3 Co2 O6
ANX       ABC3X6
D(calc)    4.49
Title    Crystal structure and possible charge ordering in one-dimensional Ca3
         Co2 O6
Author(s) Fjellvag, H.;Gulbrandsen, E.;Aasland, S.;Olsen, A.;Hauback, B.C.
Reference Journal of Solid State Chemistry
         (1996), 124, 190-194
Unit Cell 9.0793(7) 9.0793(7) 10.381(1) 90. 90. 120.
Vol       741.1
Z          6
Space Group R -3 c H
SG Number 167
Cryst Sys trigonal/rhombohedral
Pearson    hR22
Wyckoff    f e b a
R Value    .013
Red Cell RH 6.281 6.281 6.281 92.564 92.564 92.564 247.032
Trans Red 0.333 -0.333 -0.333 / -0.667 -0.333 -0.333 / 0.333 0.667 -0.333
Comments The structure has been assigned a PDF number (calculated
         powder diffraction data): 01-089-0630
         The structure has been assigned a PDF number (experimental
         powder diffraction data): 23-111
         Rietveld profile refinement applied
         Temperature in Kelvin: 298
         Structure type : K4CdCl6
         X-ray diffraction (powder)
         At least one temperature factor missing in the paper.
Atom  # OX SITE    x          y          z          SOF    H
Ca 1  +2 18 e  0.3691(4) 0          0.25          1.       0
Co 1  +4 6 b 0          0          0             1.       0
Co 2  +2 6 a 0          0          0.25          1.       0
O 1  -2 36 f  0.1820(7) 0.0241(11)  0.1151(6)    1.       0
*end for ICSD #82175

*data for ICSD #153193
CopyRight ?2008 by Fachinformationszentrum Karlsruhe, and the U.S. Secretary of
         Commerce on behalf of the United States.  All rights reserved.
Coll Code 153193
Rec  Date 2006/10/01
Chem Name Tricalcium Dicobalt(III) Oxide
Structured  Ca3 Co2 O6
Sum       Ca3 Co2 O6
ANX       A2B3X6
D(calc)    4.5
Title    Compounds and subsolidus phase relations in the (Ca O) - (Co3 O4) -
         (Cu O) system
Author(s) Miyazaki, Y.;Huang Xiangyang;Kajitani, T.
Reference Journal of Solid State Chemistry
         (2005), 178, 2973-2979
Unit Cell 9.0729(3) 9.0729(3) 10.3759(2) 90. 90. 120.
Vol       739.69
Z          6
Space Group R -3 c H
SG Number 167
Cryst Sys trigonal/rhombohedral
Pearson    hR22
Wyckoff    f e b a
R Value    .0639
Red Cell RH 6.277 6.277 6.277 92.556 92.556 92.556 246.563
Trans Red 0.333 -0.333 -0.333 / -0.667 -0.333 -0.333 / 0.333 0.667 -0.333
Comments Rietveld profile refinement applied
         Structure type : K4CdCl6
         X-ray diffraction (powder)
Atom  # OX SITE    x          y          z          SOF    H
Ca 1  +2 18 e  0.3694(1) 0.       0.250       1.       0
Co 1  +3 6 b 0.       0.       0.          1.       0
Co 2  +3 6 a 0.       0.       0.250       1.       0
O 1  -2 36 f  0.1768(3) 0.0246(4) 0.1138(3)    1.       0
*end for ICSD #153193

*data for ICSD #157585
CopyRight ?2008 by Fachinformationszentrum Karlsruhe, and the U.S. Secretary of
         Commerce on behalf of the United States.  All rights reserved.
Coll Code 157585
Rec  Date 2008/02/01
Chem Name Tricalcium Dicobaltate(III)
Structured  Ca3 (Co2 O6)
Sum       Ca3 Co2 O6
ANX       A2B3X6
D(calc)    4.49
Title    Structural and magnetic properties of spin chain compounds Ca3 Co2-x
         Fex O6
Author(s) Jain, A.;Singh, S.;Yusuf, S.M.
Reference Physical Review, Serie 3. B - Condensed Matter (18,1978-)
         (2006), 74, 174419-1-174419-11
Unit Cell 9.0790(5) 9.0790(5) 10.3825(7) 90. 90. 120.
Vol       741.15
Z          6
Space Group R -3 c H
SG Number 167
Cryst Sys trigonal/rhombohedral
Pearson    hR22
Wyckoff    f e b a
Red Cell RH 6.281 6.281 6.281 92.557 92.557 92.557 247.051
Trans Red 0.333 -0.333 -0.333 / -0.667 -0.333 -0.333 / 0.333 0.667 -0.333
Comments Neutron diffraction (powder)
         Rietveld profile refinement applied
         Temperature in Kelvin: 297
         Structure type : K4CdCl6
         X-ray diffraction (powder)
         No R value given in the paper.
Atom  # OX SITE    x          y          z          SOF    H
Ca 1  +2 18 e  0.3698(2) 0.       0.250       1.       0
Co 1  +3 6 b 0.       0.       0.          1.       0
Co 2  +3 6 a 0.       0.       0.250       1.       0
O 1  -2 36 f  0.1774(4) 0.0257(5) 0.1145(3)    1.       0
*end for ICSD #157585

*data for ICSD #245476
CopyRight ?2008 by Fachinformationszentrum Karlsruhe, and the U.S. Secretary of
         Commerce on behalf of the United States.  All rights reserved.
Coll Code 245476
Rec  Date 2008/02/01
Chem Name Tricalcium Hexaoxodicobaltate(III)
Structured  Ca3 Co2 O6
Sum       Ca3 Co2 O6
ANX       A2B3X6
D(calc)    4.52
Title    Structure and magnetism of rare-earth-substituted Ca3 Co2 O6
Author(s) Hervoches, C.H.;Fjellvag, H.;Kjekshus, A.;Fredenborg, V.M.;Hauback,
         B.C.
Reference Journal of Solid State Chemistry
         (2007), 180(2), 628-635
         Journal of Solid State Chemistry
         (1996), 124, 190-194
Unit Cell 9.060(1) 9.060(1) 10.366(1) 90. 90. 120.
Vol       736.88
Z          6
Space Group R -3 c H
SG Number 167
Cryst Sys trigonal/rhombohedral
Pearson    hR22
Wyckoff    f e b2
Red Cell RH 6.269 6.269 6.269 92.539 92.539 92.539 245.628
Trans Red 0.333 -0.333 -0.333 / -0.667 -0.333 -0.333 / 0.333 0.667 -0.333
Comments Neutron diffraction (powder)
         Temperature in Kelvin: 8.5
         X-ray diffraction (powder)
         No R value given in the paper.
         At least one temperature factor missing in the paper.
Atom  # OX SITE    x          y          z          SOF    H
Ca 1  +2 18 e  0.3705(4) 0          0.25          1.       0
Co 1  +3 6 b 0          0          0             1.       0
Co 2  +3 6 b 0          0          0.5          1.       0
O 1  -2 36 f  0.1770(2) 0.0233(3) 0.1142(2)    1.       0
*end for ICSD #245476

*data for ICSD #245502
CopyRight ?2008 by Fachinformationszentrum Karlsruhe, and the U.S. Secretary of
         Commerce on behalf of the United States.  All rights reserved.
Coll Code 245502
Rec  Date 2008/02/01
Chem Name Tricalcium Hexaoxodicobaltate(III)
Structured  Ca3 Co2 O6
Sum       Ca3 Co2 O6
ANX       A2B3X6
D(calc)    4.48
Title    Crystal structure and magnetic properties of the solid-solution phase
         Ca3 Co(2-v) Sc(v) O6
Author(s) Hervoches, C.H.;Fredenborg, V.M.;Kjekshus, A.;Fjellvag, H.;Hauback,
         B.C.
Reference Journal of Solid State Chemistry
         (2007), 180(3), 834-839
Unit Cell 9.0846(3) 9.0846(3) 10.3885(4) 90. 90. 120.
Vol       742.5
Z          6
Space Group R -3 c H
SG Number 167
Cryst Sys trigonal/rhombohedral
Pearson    hR22
Wyckoff    f e b a
Red Cell RH 6.285 6.285 6.285 92.559 92.559 92.559 247.499
Trans Red 0.333 -0.333 -0.333 / -0.667 -0.333 -0.333 / 0.333 0.667 -0.333
Comments v=0
         Neutron diffraction (powder)
         Rietveld profile refinement applied
         Temperature in Kelvin: 298
         Structure type : K4CdCl6
         X-ray diffraction (powder)
         No R value given in the paper.
         At least one temperature factor missing in the paper.
Atom  # OX SITE    x          y          z          SOF    H
Ca 1  +2 18 e  0.3690(3) 0          0.25          1.       0
Co 1  +3 6 b 0          0          0             1.       0
Co 2  +3 6 a 0          0          0.25          1.       0
O 1  -2 36 f  0.1765(2) 0.0243(2) 0.1138(1)    1.       0
*end for ICSD #245502

*data for ICSD #245504
CopyRight ?2008 by Fachinformationszentrum Karlsruhe, and the U.S. Secretary of
         Commerce on behalf of the United States.  All rights reserved.
Coll Code 245504
Rec  Date 2008/02/01
Chem Name Tricalcium Hexaoxodicobaltate
Structured  Ca3 Co2 O6
Sum       Ca3 Co2 O6
ANX       A2B3X6
D(calc)    4.51
Title    Crystal structure and magnetic properties of the solid-solution phase
         Ca3 Co(2-v) Sc(v) O6
Author(s) Hervoches, C.H.;Fredenborg, V.M.;Kjekshus, A.;Fjellvag, H.;Hauback,
         B.C.
Reference Journal of Solid State Chemistry
         (2007), 180(3), 834-839
Unit Cell 9.063(1) 9.063(1) 10.369(1) 90. 90. 120.
Vol       737.58
Z          6
Space Group R -3 c H
SG Number 167
Cryst Sys trigonal/rhombohedral
Pearson    hR22
Wyckoff    f e b a
Red Cell RH 6.271 6.271 6.271 92.540 92.540 92.540 245.861
Trans Red 0.333 -0.333 -0.333 / -0.667 -0.333 -0.333 / 0.333 0.667 -0.333
Comments v=0
         Neutron diffraction (powder)
         Rietveld profile refinement applied
         Temperature in Kelvin: 10
         Structure type : K4CdCl6
         X-ray diffraction (powder)
         No R value given in the paper.
         At least one temperature factor missing in the paper.
Atom  # OX SITE    x          y          z          SOF    H
Ca 1  +2 18 e  0.3696(3) 0          0.25          1.       0
Co 1  +3 6 b 0          0          0             1.       0
Co 2  +3 6 a 0          0          0.25          1.       0
O 1  -2 36 f  0.1769(2) 0.0237(2) 0.1145(1)    1.       0
*end for ICSD #245504

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3楼2010-05-04 20:18:23

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