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butterfly1234木虫 (正式写手)
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【求助】请大家帮忙a-Fe (pdf: 87-0722)的原子坐标
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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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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
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*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 |
2楼2010-03-17 14:12:33