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- From: "Nuno A. G. Bandeira" <nuno.bandeira@ist.utl.pt>
- To: forum@abinit.org
- Subject: Re: [abinit-forum] structural geometry of alfa-Al2O3
- Date: Fri, 08 Jun 2007 21:15:49 +0100
Attached you will find various alotropes of Al2O3, from diffraction data taken at various temperatures. They are the most recent structures from the ICSD database.
I trust you have no problem visualizing *.cif files.
Regards,
--
Nuno A. G. Bandeira, AMRSC
Graduate researcher and molecular sculptor
Inorganic and Theoretical Chemistry Group,
Faculty of Science
University of Lisbon - C8 building, Campo Grande,
1749-016 Lisbon,Portugal
http://cqb.fc.ul.pt/intheochem/nuno.html
Doctoral student @ IST,Lisbon
--
Attachment:
Al2O3.cif
Description: CIF chemical test
CopyRight ©2006 by Fachinformationszentrum Karlsruhe, and the U.S.
Secretary of
Commerce on behalf of the United States. All rights reserved.
Coll Code 92631
Rec Date 2003/04/01
Chem Name Aluminium Oxide - Alpha
Structured Al2 O3
Sum Al2 O3
ANX A2X3
Min Name Corundum
D(calc) 3.98
Title Recovering experimental and theoretical electron densities in
corundum using the multipolar model : IUCr multipole refinement
project
Author(s) Pillet, S.;Souhassou, M.;Lecomte, C.;Schwarz, K.;Blaha, P.;
Rerat, M.;Lichanot, A.;Roversi, P.
Reference Acta Crystallographica A (39,1983-)
(2001), 57, 290-303
Acta Crystallographica B (39,1983-)
(1998), 54, 193-195
Unit Cell 4.7602(4) 4.7602(4) 12.993(2) 90 90 120
Vol 254.97
Z 6
Space Group R -3 c H
SG Number 167
Cryst Sys trigonal/rhombohedral
Pearson hR10
Wyckoff e c
R Value 0.014
Red Cell RH 4.760 4.760 5.129 62.353 62.353 60 84.99
Trans Red 0.000 1.000 0.000 / 1.000 1.000 0.000 / 0.333 0.667 -0.330
Comments Electron structure calculation
Compound with mineral name: Corundum
New refinement based on previously measured intensities
Temperature in Kelvin: 120
Structure type : Al2O3
Atom # OX SITE x y z SOF H
Al 1 +3 12 c 0. 0. 0.352100(9) 1. 0
O 1 -2 18 e 0.30626(2) 0. 0.250 1. 0
Lbl Type U11 U22 U33 U12 U13 U23
Al1 Al3+ 0.00117(3) 0.00117(3) 0.00146(4) 0.00058(2) 0. 0.
O1 O2- 0.00168(1) 0.00168(1) 0.00208(3) 0.00084(1) 0.000217(1)
0.000434(2)
*end for ICSD #92631
*data for ICSD #93096
CopyRight ©2006 by Fachinformationszentrum Karlsruhe, and the U.S.
Secretary of
Commerce on behalf of the United States. All rights reserved.
Coll Code 93096
Rec Date 2003/04/01
Chem Name Dialuminium Trioxide - Alpha
Structured Al2 O3
Sum Al2 O3
ANX A2X3
Min Name Corundum
D(calc) 3.98
Title Rietveld refinements on laboratory energy dispersive X-ray
diffraction (EDXD) data
Author(s) Ballirano, P.;Caminiti, R.
Reference Journal of Applied Crystallography
(2001), 34, 757-762
Unit Cell 4.7599(5) 4.7599(5) 12.994(2) 90 90 120
Vol 254.96
Z 6
Space Group R -3 c H
SG Number 167
Cryst Sys trigonal/rhombohedral
Pearson hR10
Wyckoff e c
R Value 0.02
Red Cell RH 4.759 4.759 5.129 62.356 62.356 60 84.986
Trans Red 0.000 1.000 0.000 / 1.000 1.000 0.000 / 0.333 0.667 -0.330
Comments Compound with mineral name: Corundum
Rietveld profile refinement applied
Structure type : Al2O3
X-ray diffraction (powder)
Atom # OX SITE x y z SOF H
ITF(B)
Al 1 +3 12 c 0. 0. 0.35241(8) 1. 0
0.50(2)
O 1 -2 18 e 0.3063(4) 0. 0.250 1. 0
0.40(3)
*end for ICSD #93096
*data for ICSD #94485
CopyRight ©2006 by Fachinformationszentrum Karlsruhe, and the U.S.
Secretary of
Commerce on behalf of the United States. All rights reserved.
Coll Code 94485
Rec Date 2003/10/01
Chem Name Aluminium Oxide - Kappa
Structured Al2 O3
Sum Al2 O3
ANX A2X3
Min Name Alumina kappa
D(calc) 3.77
Title A new Rietveld refinement of kappa-(Al2 O3)
Author(s) Smrcok, L.;Langer, V.;Halvarsson, M.;Ruppi, S.
Reference Zeitschrift fuer Kristallographie (149,1979-)
(2001), 216, 409-412
Unit Cell 4.8340(1) 8.3096(2) 8.9353(2) 90 90 90
Vol 358.92
Z 8
Space Group P n a 21
SG Number 33
Cryst Sys orthorhombic
Pearson oP40
Wyckoff a10
R Value 0.13
Red Cell P 4.834 8.309 8.935 90 90 90 358.919
Trans Red 1.000 0.000 0.000 / 0.000 1.000 0.000 / 0.000 0.000 1.000
Comments Compound with mineral name: Alumina kappa
Rietveld profile refinement applied
X-ray diffraction (powder)
Atom # OX SITE x y z SOF H
ITF(B)
Al 1 +3 4 a 0.1778(17) 0.8383(5) 0.6466(5) 1. 0
3.9(2)
Al 2 +3 4 a 0.3307(10) 0.0245(7) 0.3775(6) 1. 0
2.7(1)
Al 3 +3 4 a 0.3138(10) 0.3502(6) 0.5713(6) 1. 0
1.3(1)
Al 4 +3 4 a 0.3156(10) 0.6576(6) 0.3734(7) 1. 0
4.2(2)
O 1 -2 4 a 0.4796(14) 0.8529(9) 0.4977(8) 1. 0
2.9(4)
O 2 -2 4 a 0.5085(15) 0.5089(9) 0.5050(8) 1. 0
3.4(6)
O 3 -2 4 a 0.1627(16) 0.1632(11) 0.2429(8) 1. 0
0.6(3)
O 4 -2 4 a 0.1544(19) 0.4953(12) 0.2656(11) 1. 0
5.8(5)
O 5 -2 4 a -0.0202(15) 0.3231(10) 0.5166(11) 1. 0
0.7(3)
O 6 -2 4 a 0.1638(17) 0.8410(10) 0.2708(6) 1. 0
2.3(3)
*end for ICSD #94485
*data for ICSD #99783
CopyRight ©2006 by Fachinformationszentrum Karlsruhe, and the U.S.
Secretary of
Commerce on behalf of the United States. All rights reserved.
Coll Code 99783
Rec Date 2005/04/01
Chem Name Aluminium Oxide - Alpha
Structured Al2 O3
Sum Al2 O3
ANX N2O3
D(calc) 3.89
Title High-temperature synchrotron X-ray diffraction study of phases in
a
gamma Ti Al alloy
Author(s) Novoselova, T.;Malinov, S.;Sha, W.;Zhecheva, A.
Reference Materials Science and Engineering
(2004), 371, 103-112
Unit Cell 4.7949 4.7949 13.0995 90 90 120
Vol 260.82
Z 6
Space Group R -3 c H
SG Number 167
Cryst Sys trigonal/rhombohedral
Pearson hR10
Wyckoff e c
Red Cell RH 4.794 4.794 5.170 62.372 62.372 60 86.941
Trans Red 0.000 1.000 0.000 / 1.000 1.000 0.000 / 0.333 0.667 -0.330
Comments Rietveld profile refinement applied
Synchrotron radiation (powder)
Temperature in Kelvin: 1200
Structure type : Al2O3
No R value given in the paper.
At least one temperature factor missing in the paper.
Atom # OX SITE x y z SOF H
Al 1 +0 12 c 0. 0. 0.35274 1. 0
O 1 +0 18 e 0.8333 0. 0.25 1. 0
*end for ICSD #99783
*data for ICSD #151590
CopyRight ©2006 by Fachinformationszentrum Karlsruhe, and the U.S.
Secretary of
Commerce on behalf of the United States. All rights reserved.
Coll Code 151590
Rec Date 2006/10/01
Chem Name Aluminium Oxide - Hp
Structured Al2 O3
Sum Al2 O3
ANX A2X3
D(calc) 5.35
Title Crystal structure of a high-pressure/high-temperature phase of
alumina by in situ X-ray diffraction
Author(s) Lin Jung-Fu;Degtyareva, O.;Prewitt, C.T.;Dera, P.;Sata, N.;
Gregoryanz, E.;Mao Ho-Kwang;Hemley, R.J.
Reference Nature Materials
(2004), 3, 389-393
Unit Cell 6.393(1) 4.362(1) 4.543(1) 90. 90. 90.
Vol 126.69
Z 4
Space Group P b c n
SG Number 60
Cryst Sys orthorhombic
Pearson oP20
Wyckoff d2 c
Red Cell P 4.362 4.543 6.393 90 89.999 89.999 126.687
Trans Red 0.000 1.000 0.000 / 0.000 0.000 -1.000 / -1.000 0.000 0.000
Comments There is a coexistent corundum-type phase (collectio
no.151589)
Pressure in MPa: 113000
Rietveld profile refinement applied
Temperature in Kelvin: 300
Structure type : Rh2S3
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
Al 1 +3 8 d 0.114 0.758 0.028 1. 0
O 1 -2 8 d 0.849 0.619 0.120 1. 0
O 2 -2 4 c 0. 0.046 0.250 1. 0
*end for ICSD #151590
- structural geometry of alfa-Al2O3, waigen zhang, 06/08/2007
- Re: [abinit-forum] structural geometry of alfa-Al2O3, Xavier Gonze, 06/08/2007
- Re: [abinit-forum] structural geometry of alfa-Al2O3, Nuno A. G. Bandeira, 06/08/2007
- RE: [abinit-forum] structural geometry of alfa-Al2O3, Lallet François, 06/09/2007
- Re: [abinit-forum] structural geometry of alfa-Al2O3, waigen zhang, 06/11/2007
- Re: [abinit-forum] structural geometry of alfa-Al2O3, D. R. Hamann, 06/11/2007
- RE: [abinit-forum] structural geometry of alfa-Al2O3, Lallet François, 06/11/2007
- Re: [abinit-forum] structural geometry of alfa-Al2O3, waigen zhang, 06/11/2007
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