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butterfly1234

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[交流] 【求助】请大家帮忙a-Fe (pdf: 87-0722)的原子坐标

请高手帮忙，现在小弟需要a-Fe (pdf: 87-0722),空间群：im-3m(229),cubic
的一些信息：比如原子位等，请大家帮忙。
Number of positions in Cell=
Atom Oxi. X Y Z R(Å

Occ.

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1楼 2010-03-17 10:46:36

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daxu

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butterfly1234(金币+20):谢谢帮忙，能告诉在那里可以查到这些数据马？ 2010-03-17 18:41

*data for ICSD #64795
CopyRight ?2005 by Fachinformationszentrum Karlsruhe, and the U.S. Secretary of
         Commerce on behalf of the United States.  All rights reserved.
Coll Code 64795
Rec  Date 1997/11/10
Mod  Date 2000/12/16
Chem Name Iron - Alpha
Structured  Fe
Sum       Fe1
ANX       N
Min Name Iron
D(calc)    7.71
Title    Standard x-ray diffraction powder patterns
Author(s) Swanson, H.E.;Tatge, E.
Reference National Bureau of Standards (U.S.), Circular
         (1955), 539, 4-4
         Acta Crystallographica (1,1948-23,1967)
         (1954), 7, 464-464
Unit Cell 2.886 2.886 2.886 90. 90. 90.
Vol       24.04
Z          2
Space Group I m -3 m
SG Number 229
Cryst Sys cubic
Pearson    cI2
Wyckoff    a
Red Cell I  2.499 2.499 2.499 109.471 109.471 109.471 12.019
Trans Red 0.500 0.500 -0.500 / -0.500 0.500 0.500 / 0.500 -0.500 0.500
Comments Cell from 2nd reference: 2.8665+1
         Compound with mineral name: Iron
         The structure has been assigned a PDF number: 6-696
         Structure type : W
         Calculated density unusual but tolerable.
         No R value given in the paper.
         At least one temperature factor missing in the paper.
Atom  # OX SITE    x          y          z          SOF    H
Fe 1  +0 2 a 0          0          0             1.       0
*end for ICSD #64795

*data for ICSD #64998
CopyRight ?2005 by Fachinformationszentrum Karlsruhe, and the U.S. Secretary of
         Commerce on behalf of the United States.  All rights reserved.
Coll Code 64998
Rec  Date 1998/06/26
Mod  Date 2003/04/01
Chem Name Iron - Alpha
Structured  Fe
Sum       Fe1
ANX       N
Min Name Iron
D(calc)    7.87
Title    A low-temperature X-ray camera
Author(s) Owen, E.A.;Williams, G.I.
Reference Journal of Scientific Instruments
         (1954), 31, 49-54
         Journal of Scientific Instruments
         (1948), 25, 440-444
         Phase Transition
         (1992), 38, 127-2204
Unit Cell 2.8662(2) 2.8662(2) 2.8662(2) 90. 90. 90.
Vol       23.55
Z          2
Space Group I m -3 m
SG Number 229
Cryst Sys cubic
Pearson    cI2
Wyckoff    a
Red Cell I  2.482 2.482 2.482 109.471 109.471 109.471 11.773
Trans Red 0.500 0.500 -0.500 / -0.500 0.500 0.500 / 0.500 -0.500 0.500
Comments Cell from 2nd reference: 2.86645(1) at 293 K
         Stable below 1183 K (3rd ref., Tomaszewski)
         Compound with mineral name: Iron
         The structure has been assigned a PDF number: 6-696
         Temperature in Kelvin: 291
         Structure type : W
         Calculated density unusual but tolerable.
         No R value given in the paper.
         At least one temperature factor missing in the paper.
Atom  # OX SITE    x          y          z          SOF    H
Fe 1  +0 2 a 0          0          0             1.       0
*end for ICSD #64998

*data for ICSD #52258
CopyRight ?2005 by Fachinformationszentrum Karlsruhe, and the U.S. Secretary of
         Commerce on behalf of the United States.  All rights reserved.
Coll Code 52258
Rec  Date 2003/04/01
Chem Name Iron - Alpha
Structured  Fe
Sum       Fe1
ANX       N
Min Name Iron
D(calc)    7.87
Title    Precision measurements of crystal parameters
Author(s) Owen, E.A.;Yates, E.L.
Reference Philosophical Magazine, Serie 7(1926-46,1955)
         (1933), 15, 472-488
         Journal of Chemical Physics
         (1935), 3, 605-616
Unit Cell 2.8665(2) 2.8665 2.8665 90. 90. 90.
Vol       23.55
Z          2
Space Group I m -3 m
SG Number 229
Cryst Sys cubic
Pearson    cI2
Wyckoff    a
Red Cell I  2.482 2.482 2.482 109.471 109.471 109.471 11.777
Trans Red 0.500 0.500 -0.500 / -0.500 0.500 0.500 / 0.500 -0.500 0.500
Comments Cell from 2nd reference: 4.086624 at 298 K
         Compound with mineral name: Iron
         The structure has been assigned a PDF number: 6-696
         Temperature in Kelvin: 291
         Structure type : W
         No R value given in the paper.
         At least one temperature factor missing in the paper.
Atom  # OX SITE    x          y          z          SOF    H
Fe 1  +0 2 a 0          0          0             1.       0
*end for ICSD #52258

*data for ICSD #53802
CopyRight ?2005 by Fachinformationszentrum Karlsruhe, and the U.S. Secretary of
         Commerce on behalf of the United States.  All rights reserved.
Coll Code 53802
Rec  Date 2003/04/01
Chem Name Iron - Alpha
Structured  Fe
Sum       Fe1
ANX       N
Min Name Iron
D(calc)    7.88
Title    Crystal structure of alpha-iron
Author(s) Hull, A.W.
Reference Physical Review (1,1893-132,1963/141,1966-188,1969)
         (1917), 10, 661-696
         Zeitschrift fuer Physikalische Chemie (Leipzig)
         (1921), 98, 181-210
         Physical Review (1,1893-132,1963/141,1966-188,1969)
         (1925), 26, 60-60
Unit Cell 2.866 2.866 2.866 90. 90. 90.
Vol       23.54
Z          2
Space Group I m -3 m
SG Number 229
Cryst Sys cubic
Pearson    cI2
Wyckoff    a
Red Cell I  2.482 2.482 2.482 109.471 109.471 109.471 11.771
Trans Red 0.500 0.500 -0.500 / -0.500 0.500 0.500 / 0.500 -0.500 0.500
Comments Cell at 1073 K: 2.92 (2nd reference)
         Cell from 3rd reference: 2.8661(2)
         Compound with mineral name: Iron
         The structure has been assigned a PDF number: 6-696
         Temperature in Kelvin: 289
         Structure type : W
         No R value given in the paper.
         At least one temperature factor missing in the paper.
Atom  # OX SITE    x          y          z          SOF    H
Fe 1  +0 2 a 0          0          0             1.       0
*end for ICSD #53802

*data for ICSD #53451
CopyRight ?2005 by Fachinformationszentrum Karlsruhe, and the U.S. Secretary of
         Commerce on behalf of the United States.  All rights reserved.
Coll Code 53451
Rec  Date 2003/04/01
Mod  Date 2004/04/01
Chem Name Iron - Alpha
Structured  Fe
Sum       Fe1
ANX       N
D(calc)    7.87
Title    Ueber die Temperaturabhaengigkeit der Gitterparameter von Eisen,
         Kobalt und Nickel im Bereich hoher Temperaturen
Author(s) Kohlhaas, R.;Duenner, P.;Schmitz-Pranghe, N.
Reference Zeitschrift fuer Angewandte Physik
         (1967), 23, 245-249
         Transactions of the Metallurgical Society of Aime
         (1965), 233, 1519-1525
Unit Cell 2.8665 2.8665 2.8665 90. 90. 90.
Vol       23.55
Z          2
Space Group I m -3 m
SG Number 229
Cryst Sys cubic
Pearson    cI2
Wyckoff    a
Red Cell I  2.482 2.482 2.482 109.471 109.471 109.471 11.777
Trans Red 0.500 0.500 -0.500 / -0.500 0.500 0.500 / 0.500 -0.500 0.500
Comments Stable below 1183 K, cell at 93 K: 2.8613, at 193 K:
         2.8627, at 588 K: 2.8775, at 861 K: 2.8890, at 1180 K:
         2.9005
         Cell from 2nd ref. (Gorton et al.) at 298 K: 2.8670, at 378
         K: 2.8690. at 988 K: 2.8973, at 988 K: 2.8973, at 1073 K:
         2.9013
         PDF 6-696
         The structure has been assigned a PDF number: 6-696
         Structure type : W
         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
Fe 1  +0 2 a 0          0          0             1.       0
*end for ICSD #53451

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