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小虫_sang

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[求助] 求硅酸铝晶体结构已有1人参与

如题，大家谁有没有硅酸铝(Al2SiO5)的晶体结构？或者哪位大神能提供一个查询该晶体结构的的方法？新手刚接触做模拟，望大神们不吝赐教，，，

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1楼2014-04-14 22:16:54

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小虫_sang: 金币+5, ★★★很有帮助 2014-04-15 20:43:25

P1

*data for ICSD #85742
Coll Code 85742
Rec  Date 1999/11/30
Mod  Date 2008/02/01
Chem Name Dialuminium Silicate Oxide
Structured  Al2 (Si O4) O
Sum       Al2 O5 Si1
ANX       AB2X5
Min Name Kyanite
D(calc)    3.65
Title    Computer simulation of the structure, properties and stability of the
         Al2 Si O5 polymorphs: I. Ionic model
Author(s) Urusov, V.S.;Oganov, A.P.;Eremin, N.N.
Reference Geokhimiya
         (1998), 1998(5), 456-474
         Geochemistry International
         (1998), 36, 397-414
Unit Cell 6.9425 7.9326 5.7052 90.89 101.58 105.99
Vol       295.06
Z          4
Space Group P -1
SG Number 2
Cryst Sys triclinic
Pearson    aP32
Wyckoff    i16
Red Cell P  5.705 6.942 7.932 105.99 90.89 101.58 295.055
Trans Red 0.000 0.000 1.000 / 1.000 0.000 0.000 / 0.000 1.000 0.000
Comments Compound with mineral name: Kyanite
         Structure calculated theoretically
         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
Al 1  +3 2 i 0.3463    0.7028    0.4634       1.       0
Al 2  +3 2 i 0.2875    0.6959    0.9481       1.       0
Al 3  +3 2 i 0.0961    0.3757    0.6278       1.       0
Al 4  +3 2 i 0.1278    0.9318    0.1815       1.       0
Si 1  +4 2 i 0.2959    0.0562    0.72          1.       0
Si 2  +4 2 i 0.2808    0.3359    0.1702       1.       0
O 1  -2 2 i 0.1019    0.1479    0.1134       1.       0
O 2  -2 2 i 0.1351    0.6991    0.197       1.       0
O 3  -2 2 i 0.2641    0.4568    0.9447       1.       0
O 4  -2 2 i 0.2832    0.9314    0.9431       1.       0
O 5  -2 2 i 0.1337    0.6232    0.6318       1.       0
O 6  -2 2 i 0.2765    0.4421    0.4144       1.       0
O 7  -2 2 i 0.2948    0.9435    0.4818       1.       0
O 8  -2 2 i 0.4953    0.2777    0.2314       1.       0
O 9  -2 2 i 0.1057    0.1465    0.6744       1.       0
O 10 -2 2 i 0.5003    0.2278    0.7656       1.       0
*end for ICSD #85742

CMCM

*data for ICSD #85746
Coll Code 85746
Rec  Date 1999/11/30
Chem Name Dialuminium Silicate Oxide
Structured  Al2 (Si O4) O
Sum       Al2 O5 Si1
ANX       AB2X5
D(calc)    3.63
Title    Computer simulation of the structure, properties and stability of the
         Al2 Si O5 polymorphs: I. Ionic model
Author(s) Urusov, V.S.;Oganov, A.P.;Eremin, N.N.
Reference Geokhimiya
         (1998), 5, 456-474
         Geochemistry International
         (1998), 5, 397-414
Unit Cell 3.419 9.39 9.222 90. 90. 90.
Vol       296.07
Z          4
Space Group C m c m
SG Number 63
Cryst Sys orthorhombic
Pearson    oS32
Wyckoff    f3 c2
Red Cell C  3.419 4.996 9.222 90 89.999 110.007 148.033
Trans Red 1.000 0.000 0.000 / -0.500 -0.500 0.000 / 0.000 0.000 -1.000
Comments Pseudobrookite, hypothetical
         The structure has been assigned a PDF number (calculated
         powder diffraction data): 01-089-0890
         Structure calculated theoretically
         Structure type : Fe2TiO5
         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
Al 1  +3 8 f 0          0.139    0.57          1.       0
Si 1  +4 4 c 0          0.167    0.25          1.       0
O 1  -2 4 c 0          0.741    0.25          1.       0
O 2  -2 8 f 0          0.046    0.116       1.       0
O 3  -2 8 f 0          0.288    0.09          1.       0
*end for ICSD #85746

PNNM

*data for ICSD #172732
Coll Code 172732
Rec  Date 2007/04/01
Chem Name Dialuminium Silicate
Structured  Al2 Si O5
Sum       Al2 O5 Si1
ANX       AB2X5
Min Name Andalusite
D(calc)    3.32
Title    Equations of state and structures of andalusite to 9.8 GPa and
         sillimanite to 8.5 GPa
Author(s) Burt, J.B.;Ross, N.L.;Angel, R.J.;Koch, M.
Reference American Mineralogist
         (2006), 91(2-3), 319-326
Unit Cell 7.5922(8) 7.7600(5) 5.4872(4) 90 90 90
Vol       323.28
Z          4
Space Group P n n m
SG Number 58
Cryst Sys orthorhombic
Pearson    oP32
Wyckoff    h g5 e
R Value    .05
Red Cell P  5.487 7.592 7.76 90 90 90 323.281
Trans Red 0.000 0.000 1.000 / 1.000 0.000 0.000 / 0.000 1.000 0.000
Comments Compound with mineral name: Andalusite
         Pressure in MPa: 9828
         Structure type : Andalusite
         X-ray diffraction from single crystal
Atom  # OX SITE    x          y          z          SOF    H
Al 1  +3 4 e 0.0       0.0       0.2418(3)    1.       0
Al 2  +3 4 g 0.3693(3) 0.1378(2) 0.5          1.       0
Si 1  +4 4 g 0.2479(2) 0.24784(18) 0.0          1.       0
O 1  -2 4 g 0.4187(6) 0.3631(5) 0.5          1.       0
O 2  -2 4 g 0.4309(6) 0.3562(5) 0.0          1.       0
O 3  -2 4 g 0.1043(5) 0.4003(5) 0.0          1.       0
O 4  -2 8 h 0.2288(4) 0.1285(4) 0.2393(4)    1.       0
*end for ICSD #172732

PBNM

*data for ICSD #172724
Coll Code 172724
Rec  Date 2007/04/01
Chem Name Dialuminium Silicate
Structured  Al2 Si O5
Sum       Al2 O5 Si1
ANX       AB2X5
Min Name Sillimanite
D(calc)    3.38
Title    Equations of state and structures of andalusite to 9.8 GPa and
         sillimanite to 8.5 GPa
Author(s) Burt, J.B.;Ross, N.L.;Angel, R.J.;Koch, M.
Reference American Mineralogist
         (2006), 91(2-3), 319-326
Unit Cell 7.3717(2) 7.5243(4) 5.72421(11) 90 90 90
Vol       317.5
Z          4
Space Group P b n m
SG Number 62
Cryst Sys orthorhombic
Pearson    oP32
Wyckoff    d c5 a
R Value    .037
Red Cell P  5.724 7.371 7.524 90 90 90 317.504
Trans Red 0.000 0.000 1.000 / 1.000 0.000 0.000 / 0.000 1.000 0.000
Comments Compound with mineral name: Sillimanite
         Pressure in MPa: 7663
         Structure type : Sillimanite
         X-ray diffraction from single crystal
Atom  # OX SITE    x          y          z          SOF    H
Al 1  +3 4 a 0.0       0.0       0.0          1.       0
Al 2  +3 4 c 0.1397(2) 0.3389(7) 0.25          1.       0
Si 1  +4 4 c 0.1550(2) 0.3363(7) 0.75          1.       0
O 1  -2 4 c 0.3642(5) 0.4117(16)  0.75          1.       0
O 2  -2 4 c 0.3550(5) 0.4411(18)  0.25          1.       0
O 3  -2 4 c 0.4723(5) 0.0033(2) 0.75          1.       0
O 4  -2 8 d 0.1285(3) 0.2167(14)  0.5148(6)    1.       0
*end for ICSD #172724

C12/C1

*data for ICSD #85745
Coll Code 85745
Rec  Date 1999/11/30
Mod  Date 2008/02/01
Chem Name Dialuminium Silicate Oxide
Structured  Al2 (Si O4) O
Sum       Al2 O5 Si1
ANX       AB2X5
D(calc)    4.12
Title    Computer simulation of the structure, properties and stability of the
         Al2 Si O5 polymorphs: I. Ionic model
Author(s) Urusov, V.S.;Oganov, A.P.;Eremin, N.N.
Reference Geokhimiya
         (1998), 5, 456-474
         Geochemistry International
         (1998), 5, 397-414
Unit Cell 9.764 4.508 9.671 90. 142.19 90.
Vol       260.96
Z          4
Space Group C 1 2/c 1
SG Number 15
Cryst Sys monoclinic
Pearson    mS32
Wyckoff    f3 e d
Red Cell C  4.508 5.377 6.297 107.826 90 114.782 130.48
Trans Red 0.000 1.000 0.000 / -0.500 -0.500 0.000 / 1.000 0.000 1.000
Comments (V3 O5)-like, hypothetical
         Cell in I12/c1-setting: a'=6.297, beta'=108.10
         The structure has been assigned a PDF number (calculated
         powder diffraction data): 01-089-0889
         Structure calculated theoretically
         Structure type : FeU2S5
         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
Al 1  +3 8 f 0.089    0.725    0.166       1.       0
Si 1  +4 4 d 0.25       0.25       0.5          1.       0
O 1  -2 8 f 0.2       0.501    0.109       1.       0
O 2  -2 8 f 0.133    0          0.513       1.       0
O 3  -2 4 e 0          0.447    0.25          1.       0
*end for ICSD #85745

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2楼2014-04-15 19:02:08

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2楼: Originally posted by 月只蓝 at 2014-04-15 19:02:08
P1

*data for ICSD #85742
Coll Code 85742
Rec  Date 1999/11/30
Mod  Date 2008/02/01
Chem Name Dialuminium Silicate Oxide
Structured  Al2 (Si O4) O
Sum       Al2 O5 Si1
ANX       ...

首先非常感谢的帮助，
我想建一个aluminosilicate nanotube（(OH)3Al2O3SiOH）的模型，请问你有【(OH)3Al2O3SiOH】的晶体结构参数吗？快被这个建模愁死了，有的话真是感激不尽，，，

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3楼2014-04-15 22:11:43

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引用回帖:

3楼: Originally posted by 小虫_sang at 2014-04-15 22:11:43
首先非常感谢的帮助，
我想建一个aluminosilicate nanotube（(OH)3Al2O3SiOH）的模型，请问你有【(OH)3Al2O3SiOH】的晶体结构参数吗？快被这个建模愁死了，有的话真是感激不尽，，，...

完全符合你要求的没有找到，类似的有：

*data for ICSD #250459
Coll Code 250459
Rec  Date 2008/08/01
Chem Name Dialuminium Disilicon Pentaoxide Tetrahydroxide
Structured  Al2 Si2 O5 (O H)4
Sum       H4 Al2 O9 Si2
ANX       A2B2X9
D(calc)    2.61
Title    Crystal structure of nacrite from the electron diffraction data
Author(s) Zhukhlistov, A.P.
Reference Kristallografiya
         (2008), 53(1), 76-82
         Crystallography Reports
         (2008), 53(1), 76-82
Unit Cell 8.910(3) 5.144(2) 14.593(3) 90 100.50(3) 90
Vol       657.64
Z          4
Space Group C 1 c 1
SG Number 9
Cryst Sys monoclinic
Pearson    mS68
Wyckoff    a13
R Value    .0276
Red Cell C  5.144 5.144 14.593 80.919 80.919 59.998 328.821
Trans Red 0.500 0.500 0.000 / 0.500 -0.500 0.000 / 0.000 0.000 -1.000
Comments Electron diffraction (single crystal) electron diffraction
         from texture
Atom  # OX SITE    x          y          z          SOF    H
Al 1  +3 4 a 0.3275    -0.0703(3)  -0.0002       1       0
Al 2  +3 4 a 0.1628(2) 0.4245(3) 0.0004(1)    1       0
Si 1  +4 4 a 0.0632(2) 0.2796(3) 0.1897(1)    1       0
Si 2  +4 4 a 0.2342(2) -0.2344(3)  0.1907(1)    1       0
O 1  -2 4 a 0.1349(3) 0.0011(5) 0.2215(2)    1       0
O 2  -2 4 a 0.1809(3) 0.5027(5) 0.2362(2)    1       0
O 3  -2 4 a 0.4119(3) -0.1925(5)  0.2371(2)    1       0
O 4  -2 4 a 0.0214(3) 0.3111(5) 0.0788(2)    1       0
O 5  -2 4 a 0.2143(3) -0.2620(5)  0.0794(2)    1       0
O 6  -2 4 a 0.3271(3) 0.2379(5) 0.0748(2)    1       0
O 7  -2 4 a 0.1640(3) 0.1153(6) -0.0660(2)    1       0
O 8  -2 4 a 0.2853(3) -0.3793(5)  -0.0650(2)    1       0
O 9  -2 4 a 0.4772(3) 0.0432(5) -0.0651(2)    1       0
H 1  +1 4 a 0.426(3) 0.318(5) 0.096(2)    1       0
H 2  +1 4 a 0.599(2) 0.410(5) 0.378(2)    1       0
H 3  +1 4 a 0.300(2) 0.346(4) 0.380(1)    1       0
H 4  +1 4 a 0.499(2) -0.114(4) 0.380(1)    1       0
Lbl  Type Beta11    Beta22    Beta33    Beta12    Beta13    Beta23
Al1  Al3+  0.0021(2) 0.0048(7) 0.0009(1) -0.0005(6)  0.0001(2) 0.0002(3)
Al2  Al3+  0.0020(2) 0.0047(7) 0.0008(1) -0.0003(6)  0.0001(2) 0.0004(3)
Si1  Si4+  0.0020(2) 0.0046(6) 0.0010(1) -0.0008(6)  0.0007(2) -0.0002(3)
Si2  Si4+  0.0021(2) 0.0066(6) 0.0008(1) -0.0004(5)  0.0004(2) 0.0001(3)
O1 O2- 0.0026(3) 0.0064(9) 0.0015(1) -0.0001(8)  0.0012(2) -0.0003(5)
O2 O2- 0.0024(3) 0.0064(8) 0.0010(1) -0.0008(8)  0.0002(2) -0.0006(4)
O3 O2- 0.0030(3) 0.0076(10)  0.0015(1) -0.0018(9)  0.0010(3) -0.0001(5)
O4 O2- 0.0028(3) 0.0065(9) 0.0010(1) -0.0021(9)  0.0007(2) -0.0003(5)
O5 O2- 0.0028(3) 0.0082(10)  0.0009(1) 0.0014(9) 0.0005(3) 0.0014(4)
O6 O2- 0.0026(3) 0.0061(9) 0.0011(1) 0.0001(9) 0.0010(3) 0.0005(4)
O7 O2- 0.0033(3) 0.0079(11)  0.0014(1) -0.0013(9)  0.0009(3) -0.0013(4)
O8 O2- 0.0022(3) 0.0070(11)  0.0012(1) 0.0005(9) 0.0007(3) -0.0002(4)
O9 O2- 0.0028(3) 0.0090(10)  0.0014(1) 0.0003(9) 0.0009(3) 0.0000(4)
H1 H1+ 0.0126(34)  0.0293(107) 0.0044(10)  0.0045(92)  0.0048(29)  0.0069(51)
H2 H1+ 0.0099(29)  0.0330(108) 0.0042(10)  -0.0094(32) -0.0004(25) 0.0041(53)
H3 H1+ 0.0092(27)  0.0285(93)  0.0033(9) 0.0088(81)  0.0022(23)  -0.0038(43)
H4 H1+ 0.0090(27)  0.0279(88)  0.0040(10)  0.0121(87)  0.0050(26)  0.0024(46)
*end for ICSD #250459

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4楼2014-04-16 09:05:34

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4楼: Originally posted by 月只蓝 at 2014-04-16 09:05:34
完全符合你要求的没有找到，类似的有：

*data for ICSD #250459
Coll Code 250459
Rec Date 2008/08/01
Chem Name Dialuminium Disilicon Pentaoxide Tetrahydroxide
Structured Al2 Si2 O5 (O ...

版主你好，请问有三水铝石（gibbsite）的晶体结构吗？建模需要，先谢了

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5楼2014-05-09 09:33:41

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