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万万万万金虫 (正式写手)
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[求助]
求助6-263和74-1784的cif文件
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麻烦在ISCD里面检索出以下两种物质的cif文件，十分感谢，谢谢。 Muscovite-2 M #1 一种白云母 Formula K Al2 ( Si3 Al ) O10 ( O H , F )2 Pdf Number 6-263 Kaolinite 1 A 一种高岭土 Formula Al2 Si2 O5 ( O H )4 Pdf Number 74-1784 |
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5楼2018-06-13 13:38:31
bible2
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感谢参与，应助指数 +1
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K Al2 ( Si3 Al ) O10 ( O H , F )2 Rec Date 1997/11/10 Mod Date 2007/08/01 Chem Name Potassium Aluminium Phyllo-alumosilicate Hydroxide Fluoride * Structured K0.94 Al1.96 (Al0.95 Si2.85 O10) ((O H)1.744 F0.256) Sum H1.744 Al2.91 F0.256 K0.94 O11.744 Si2.85 ANX A4B8C15X48 Min Name Muscovite 2M1 D(calc) 2.78 Title Rietveld refinement of micaceous materials: muscovite-2M1, a comparison with single-crystal structure refinement Author(s) Liang, J.-J.;Hawthorne, F.C. Reference Canadian Mineralogist (1996), 34, 115-122 Unit Cell 5.1805(7) 8.994(1) 20.086(2) 90. 95.740(7) 90. Vol 931.18 Z 4 Space Group C 1 2/c 1 SG Number 15 Cryst Sys monoclinic Pearson mS82 Wyckoff f9 e R Value .087 Red Cell C 5.180 5.189 20.086 87.138 84.259 60.058 465.591 Trans Red -1.000 0.000 0.000 / -0.500 -0.500 0.000 / 0.000 0.000 1.000 Comments Measured in reflection mode, mean T-O: 1.64, 1.65, R(Bragg)=0.025 Compound with mineral name: Muscovite 2M1 The structure has been assigned a PDF number (calculated powder diffraction data): 01-086-1386 The structure has been assigned a PDF number (experimental powder diffraction data): 6-263 Rietveld profile refinement applied Structure type : Muscovite 2M1 X-ray diffraction (powder) Deviation of the charge sum from zero tolerable. Unusual difference between calculated and measured density At least one temperature factor missing in the paper. Position of 7 Elements of H Are Undetermined. Atom # OX SITE x y z SOF H Al 1 +3 8 f 0.249(2) 0.081(1) -.0012(5) 0.98(1) 0 Si 1 +4 8 f 0.447(2) 0.256(1) 0.1346(4) 0.7275(75) 0 Al 2 +3 8 f 0.447(2) 0.256(1) 0.1346(4) 0.2425(25) 0 Si 2 +4 8 f 0.032(2) 0.428(1) 0.3642(4) 0.6975(75) 0 Al 3 +3 8 f 0.032(2) 0.428(1) 0.3642(4) 0.2325(25) 0 K 1 +1 4 e 0 0.104(1) 0.25 0.94(2) 0 O 1 -2 8 f 0.045(3) 0.068(2) 0.4526(6) 0.872 0 F 1 -1 8 f 0.045(3) 0.068(2) 0.4526(6) 0.128 0 O 2 -2 8 f 0.379(3) 0.246(2) 0.0540(8) 1. 0 O 3 -2 8 f 0.035(2) 0.442(2) 0.4483(8) 1. 0 O 4 -2 8 f 0.413(3) 0.090(3) 0.1667(6) 1. 0 O 5 -2 8 f 0.257(4) 0.372(2) 0.1691(6) 1. 0 O 6 -2 8 f 0.248(4) 0.307(2) 0.3438(7) 1. 0 *end for ICSD #82480 -------------------------------------------------- Al2 Si2 O5 ( O H )4 *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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tigerhu652楼2013-04-18 08:20:45
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4楼2017-09-03 11:37:04
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