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小蟲_sang鐵蟲 (正式寫手)
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[求助]
求硅酸鋁晶體結(jié)構(gòu) 已有1人參與
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| 如題，大家誰(shuí)有沒有硅酸鋁(Al2SiO5)的晶體結(jié)構(gòu)？或者哪位大神能提供一個(gè)查詢?cè)摼w結(jié)構(gòu)的的方法？新手剛接觸做模擬，望大神們不吝賜教，，， |
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小蟲_sang
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3樓2014-04-15 22:11:43
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【答案】應(yīng)助回帖
★ ★ ★ ★ ★
感謝參與，應(yīng)助指數(shù) +1
小蟲_sang: 金幣+5, ★★★很有幫助 2014-04-15 20:43:25
感謝參與，應(yīng)助指數(shù) +1
小蟲_sang: 金幣+5, ★★★很有幫助 2014-04-15 20:43:25
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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 |
2樓2014-04-15 19:02:08
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完全符合你要求的沒有找到，類似的有： *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 |
4樓2014-04-16 09:05:34
小蟲_sang
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5樓2014-05-09 09:33:41
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[考研] 268求調(diào)劑 +8 | 一定有學(xué)上- 2026-03-14 | 9/450 |
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[考研] 材料專碩326求調(diào)劑 +6 | 墨煜姒莘 2026-03-15 | 7/350 |
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[考研] 0856求調(diào)劑 +3 | 劉夢(mèng)微 2026-03-15 | 3/150 |
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[考研] 26考研一志愿中國(guó)石油大學(xué)(華東)305分求調(diào)劑 +3 | 嘉年新程 2026-03-15 | 3/150 |
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[考研] 080500，材料學(xué)碩302分求調(diào)劑學(xué)校 +4 | 初識(shí)可樂 2026-03-14 | 5/250 |
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