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[求助]
求助高岭土的cif文件 已有1人参与
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7楼2021-03-02 17:09:50
gyliu
铁杆木虫 (职业作家)
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【答案】应助回帖
感谢参与，应助指数 +1
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*data for ICSD #87771 Coll Code 87771 Rec Date 2000/12/16 Chem Name Dialuminium Phyllo-disilicate Tetrahydroxide Structured Al2 (Si2 O5) (O H)4 Sum H4 Al2 O9 Si2 ANX A2B2X9 Min Name Kaolinite D(calc) 2.6 Title Refinement of the kaolinite structure from single-crystal synchrotron data Author(s) Neder, R.B.;Burghammer, M.;Grasl, T.;Schulz, H.;Bram, A.;Fiedler, S. Reference Clays and Clay Minerals (29,1981-) (1999), 47(4), 487-494 Unit Cell 5.154(9) 8.942(4) 7.401(10) 91.69(9) 104.61(5) 89.82(4) Vol 329.91 Z 2 Space Group C 1 SG Number 1 Cryst Sys triclinic Pearson aP17 Wyckoff a13 R Value 0.044 Red Cell C 5.154 5.153 7.401 84.229 75.389 60.176 164.957 Trans Red 1.000 0.000 0.000 / 0.500 -0.500 0.000 / 0.000 0.000 -1.000 Comments Compound with mineral name: Kaolinite The structure has been assigned a PDF number (calculated powder diffraction data): 01-089-6538 Synchrotron radiation (single crystal) Temperature factors available Structure type : Al2SiO5(OH)4 Atom # OX SITE x y z SOF H ITF(U) Al 1 +3 2 a 0.2986(4) 0.4955(3) 0.4755(3) 1. 0 0 Al 2 +3 2 a 0.7937(4) 0.3306(3) 0.4744(3) 1. 0 0 Si 1 +4 2 a -.0032(4) 0.3383(3) 0.0924(3) 1. 0 0 Si 2 +4 2 a 0.5108(4) 0.1668(3) 0.0938(3) 1. 0 0 O 1 -2 2 a 0.0503(5) 0.3538(4) 0.3161(3) 1. 0 0 O 2 -2 2 a 0.1217(5) 0.6627(4) 0.3166(4) 1. 0 0 O 3 -2 2 a 0 0.5 0 1. 0 0 O 4 -2 2 a 0.2103(5) 0.2318(4) 0.0244(3) 1. 0 0 O 5 -2 2 a 0.2037(5) 0.7639(4) 0.0003(3) 1. 0 0 O 6 -2 2 a 0.0504(5) 0.9687(4) 0.3253(4) 1. H1 0 O 7 -2 2 a -.0411(5) 0.1657(4) 0.6043(4) 1. H1 0 O 8 -2 2 a 0.0373(5) 0.4732(4) 0.6041(4) 1. H1 0 O 9 -2 2 a 0.0364(5) 0.8564(4) 0.6080(4) 1. H1 0 H 1 +1 2 a 0.1423 0.0353 0.3474 1. 0 0.194(58) H 2 +1 2 a 0.056(11) 0.180(8) 0.701(9) 1. 0 0.034(15) H 3 +1 2 a 0.036(15) 0.486(11) 0.708(12) 1. 0 0.082(28) H 4 +1 2 a 0.033(11) 0.795(8) 0.698(8) 1. 0 0.028(13) Lbl Type U11 U22 U33 U12 U13 U23 Al1 Al3+ 0.0077(3) 0.0088(7) 0.0074(3) 0.0001(3) 0.0016(2) -.0004(3) Al2 Al3+ 0.0078(3) 0.0088(7) 0.0082(4) 0.0001(3) 0.0016(3) -.0001(3) Si1 Si4+ 0.0068(2) 0.0078(6) 0.0066(3) -.0005(3) 0.0018(2) -.0003(3) Si2 Si4+ 0.0062(2) 0.0075(6) 0.0072(3) -.0002(3) 0.0017(2) -.0001(3) O1 O2- 0.0072(6) 0.0117(15) 0.0065(6) -.0014(6) 0.0020(5) -.0019(7) O2 O2- 0.0097(6) 0.0101(15) 0.0070(7) -.0016(6) 0.0006(5) -.0003(7) O3 O2- 0.0142(7) 0.0093(15) 0.0104(7) 0.0000(7) 0.0030(5) -.0001(7) O4 O2- 0.0074(6) 0.0132(16) 0.0112(7) 0.0039(7) 0.0018(5) -.0016(7) O5 O2- 0.0081(6) 0.0124(15) 0.0086(7) -.0035(6) 0.0020(5) 0.0010(7) O6 O2- 0.0092(7) 0.0122(16) 0.0124(8) 0.0031(7) 0.0038(5) 0.0028(7) O7 O2- 0.0116(7) 0.0097(16) 0.0095(7) 0.0001(7) -.0016(6) 0.0002(7) O8 O2- 0.0112(7) 0.0131(16) 0.0094(7) -.0032(7) 0.0047(6) -.0048(8) O9 O2- 0.0108(7) 0.0151(18) 0.0094(7) 0.0021(7) 0.0034(6) 0.0026(8) Std. Notes Transformation Method: Kplot-Tidy TRANS -a,b,-c origin .89280 .28720 .39200 cell volume changed: C1(z=2) --> P1(z=1) Std. Cell 5.1535 5.1540 7.4010 84.230 75.388 60.177 Std. Vol. 164.96 Std. Z 1 Std. SG P1 Std. Atom Atom # OX SITE x y z SOF Al 1 +3 1 a .90130 .72180 .13250 1. Al 2 +3 1 a .23150 .05160 .13360 1. Si 1 +4 1 a .44230 .03620 .51560 1. Si 2 +4 1 a .78480 .37920 .51420 1. O 1 -2 1 a .51130 .00520 .29190 1. O 2 -2 1 a .89160 .38740 .29140 1. O 3 -2 1 a .60720 .71280 .60800 1. O 4 -2 1 a .54930 .24920 .58360 1. O 5 -2 1 a .07480 .18500 .60770 1. O 6 -2 1 a .12630 .77540 .28270 1. O 7 -2 1 a .23180 .38140 .00370 1. O 8 -2 1 a .61770 .76640 .00390 1. O 9 -2 1 a .00000 .00000 .00000 1. H 1 +1 1 a .28480 .64220 .26060 1. H 2 +1 1 a .34320 .35280 .90700 1. H 3 +1 1 a .62920 .74080 .90000 1. H 4 +1 1 a .93520 .12280 .91000 1. *end for ICSD #87771 |
2楼2020-07-13 21:16:59
gyliu
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*data for ICSD #68698 Coll Code 68698 Rec Date 1992/01/20 Mod Date 2007/08/01 Chem Name Dialuminium Phyllo-disilicate Tetrahydroxide Structured Al2 (Si2 O5) (O H)4 Sum H4 Al2 O9 Si2 ANX A2B2X9 Min Name Kaolinite 1A D(calc) 2.6 Title Crystal structure analysis and refinement of Kalabsha kaolinite (Al2 Si2 O5 (O H)4) Author(s) El Sayed, K.;Heiba, Z.K.;Abdel Rahman, A.M. Reference Crystal Research and Technology (1990), 25(3), 305-312 Unit Cell 5.1577(15) 8.9417(23) 7.3967(40) 91.672(50) 104.860(2) 89.898(2) Vol 329.57 Z 2 Space Group P 1 SG Number 1 Cryst Sys triclinic Pearson aP34 Wyckoff a26 R Value 0.037 Red Cell P 5.157 7.396 8.941 88.327 89.898 75.139 329.571 Trans Red 1.000 0.000 0.000 / 0.000 0.000 -1.000 / 0.000 1.000 0.000 Comments R(Bragg)=0.042, only small deviation from C1 Compound with mineral name: Kaolinite 1A The structure has been assigned a PDF number (calculated powder diffraction data): 01-080-0886 The structure has been assigned a PDF number (experimental powder diffraction data): 14-164 Structure type : Kaolinite-1A X-ray diffraction (powder) At least one temperature factor missing in the paper. Position of 8 Elements of H Are Undetermined. Atom # OX SITE x y z SOF H Al 1 +3 1 a 0.3608(84) 0.4995(64) 0.4502(48) 1. 0 Al 2 +3 1 a 0.3422(97) 0.8247(73) 0.4270(67) 1. 0 Al 3 +3 1 a 0.8565(95) -.0114(63) 0.4525(94) 1. 0 Al 4 +3 1 a 0.8475(95) 0.3214(64) 0.4686(57) 1. 0 Si 1 +4 1 a 0.0503(95) 0.3266(64) 0.0708(51) 1. 0 Si 2 +4 1 a 0.0677(98) 0.6681(63) 0.0624(61) 1. 0 Si 3 +4 1 a 0.5411(98) 0.8347(54) 0.0566(72) 1. 0 Si 4 +4 1 a 0.5753(98) 0.1577(73) 0.0719(82) 1. 0 O 1 -2 1 a 0.11 0.342 0.307 1. 0 O 2 -2 1 a 0.184(10) 0.6594(90) 0.2873(79) 1. 0 O 3 -2 1 a 0.024(10) 0.4831(74) -.0163(68) 1. 0 O 4 -2 1 a 0.272(11) 0.2194(62) -.0084(75) 1. 0 O 5 -2 1 a 0.246(12) 0.7596(90) -.0285(96) 1. 0 O 6 -2 1 a 0.613(15) 0.8431(92) 0.2978(96) 1. 0 O 7 -2 1 a 0.6725(95) 0.1635(62) 0.2967(96) 1. 0 O 8 -2 1 a 0.5801(98) 0.0002(54) -.0190(82) 1. 0 O 9 -2 1 a 0.7465(98) 0.7291(54) 0.0000(82) 1. 0 O 10 -2 1 a 0.7537(95) 0.2604(55) -.0201(96) 1. 0 O 11 -2 1 a 0.1317(98) -.0246(54) 0.3115(82) 1. H1 O 12 -2 1 a 0.0342(95) 0.1657(60) 0.5814(72) 1. H1 O 13 -2 1 a 0.089(10) 0.4645(90) 0.5901(82) 1. H1 O 14 -2 1 a 0.1011(98) 0.8432(54) 0.5883(75) 1. H1 O 15 -2 1 a 0.6215(95) 0.4654(60) 0.2758(82) 1. H1 O 16 -2 1 a 0.522(10) 0.6757(50) 0.5749(75) 1. H1 O 17 -2 1 a 0.592(10) -.0338(60) 0.5803(82) 1. H1 O 18 -2 1 a 0.572(11) 0.3490(74) 0.5665(82) 1. H1 Std. Notes Transformation Method: Tidy TRANS a,-c,b -x,-y,-z origin .24630 .97990 .73960 Std. Cell 5.1577 7.3967 8.9417 88.328 89.898 75.140 Std. Vol. 329.57 Std. Z 2 Std. SG P1 Std. Atom Atom # OX SITE x y z SOF Al 1 +3 1 a .39290 .47030 .76090 1. Al 2 +3 1 a .41150 .44710 .43570 1. Al 3 +3 1 a .89720 .47260 .27180 1. Al 4 +3 1 a .90620 .48870 .93900 1. Si 1 +4 1 a .70340 .09090 .93380 1. Si 2 +4 1 a .68600 .08250 .59230 1. Si 3 +4 1 a .21260 .07670 .42570 1. Si 4 +4 1 a .17840 .09200 .10270 1. O 1 -2 1 a .64370 .32710 .91840 1. O 2 -2 1 a .56970 .30740 .60100 1. O 3 -2 1 a .72970 .00380 .77730 1. O 4 -2 1 a .48170 .01170 .04100 1. O 5 -2 1 a .50770 .99160 .50080 1. O 6 -2 1 a .14070 .31790 .41730 1. O 7 -2 1 a .08120 .31680 .09690 1. O 8 -2 1 a .17360 .00110 .26020 1. O 9 -2 1 a .00720 .02010 .53130 1. O 10 -2 1 a .00000 .00000 .00000 1. O 11 -2 1 a .62200 .33160 .28500 1. O 12 -2 1 a .71950 .60150 .09470 1. O 13 -2 1 a .66470 .61020 .79590 1. O 14 -2 1 a .65260 .60840 .41720 1. O 15 -2 1 a .13220 .29590 .79500 1. O 16 -2 1 a .23170 .59500 .58470 1. O 17 -2 1 a .16170 .60040 .29420 1. O 18 -2 1 a .18170 .58660 .91140 1. *end for ICSD #68698 |
3楼2020-07-13 21:18:52
gyliu
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*data for ICSD #30285 Coll Code 30285 Rec Date 1980/01/01 Mod Date 1998/06/26 Chem Name Aluminium Silicate Hydroxide * Structured Al2 Si2 O5 (O H)4 Sum H4 Al2 O9 Si2 ANX A2B2X9 Min Name Kaolinite 2M D(calc) 2.61 Title The Crystal Structure of Kaolinite Author(s) Gruner, J.W. Reference Zeitschrift fuer Kristallographie, Kristallgeometrie, Kristallphysik, Kristallchemie (-144,1977) (1932), 83, 75-88 Unit Cell 5.148 8.92 14.535 90. 100.2 90. Vol 656.9 Z 4 Space Group C 1 c 1 SG Number 9 Cryst Sys monoclinic Pearson mS68 Wyckoff a13 Red Cell C 5.148 5.149 14.535 84.921 79.799 60.009 328.45 Trans Red 1.000 0.000 0.000 / 0.500 0.500 0.000 / 1.000 0.000 1.000 Comments Given y-coordinates for layer shift B, for shift A: y=0, 1/3, -1/3, 1/3, -1/3, 1/3, 0, 1/2, -1/4, 1/4, -1/6, 0, 1/6 Compound with mineral name: Kaolinite 2M The structure has been assigned a PDF number (calculated powder diffraction data): 01-075-0938 Standard deviation missing in cell constants X-ray diffraction (powder) Unusual difference between calculated and measured density No R value given in the paper. At least one temperature factor missing in the paper. Position of 16 Elements of H Are Undetermined. Atom # OX SITE x y z SOF H Al 1 +3 4 a 0.25 -.167 0 1. 0 Al 2 +3 4 a 0.25 0.167 0 1. 0 Si 1 +4 4 a 0.008 0.5 0.188 1. 0 Si 2 +4 4 a 0.008 0.167 0.188 1. 0 O 1 -2 4 a -.046 0.5 0.076 1. 0 O 2 -2 4 a -.046 0.167 0.076 1. 0 O 3 -2 4 a -.046 -.167 0.076 1. H1 O 4 -2 4 a 0.033 0.333 0.229 1. 0 O 5 -2 4 a 0.283 -.417 0.229 1. 0 O 6 -2 4 a 0.283 0.083 0.229 1. 0 O 7 -2 4 a 0.046 0 0.424 1. H1 O 8 -2 4 a -.454 0.167 0.424 1. H1 O 9 -2 4 a 0.046 0.333 0.424 1. H1 Std. Notes Transformation Method: Tidy Multiple transformations possible, first one selected TRANS -x,-y,-z origin .46700 0 .77100 Std. Cell 5.1480 8.9200 14.5350 90 100.200 90 Std. Vol. 656.9 Std. Z 4 Std. SG C1C1 Std. Atom Atom # OX SITE x y z SOF Al 1 +3 4 a .28300 .16700 .22900 1. Al 2 +3 4 a .28300 .16700 .72900 1. Si 1 +4 4 a .02500 .00000 .04100 1. Si 2 +4 4 a .02500 .33300 .04100 1. O 1 -2 4 a .07900 .00000 .15300 1. O 2 -2 4 a .07900 .33300 .15300 1. O 3 -2 4 a .57900 .16700 .15300 1. O 4 -2 4 a .00000 .16700 .00000 1. O 5 -2 4 a .25000 .41700 .00000 1. O 6 -2 4 a .25000 .08300 .50000 1. O 7 -2 4 a .48700 .00000 .30500 1. O 8 -2 4 a .48700 .66700 .30500 1. O 9 -2 4 a .48700 .33300 .30500 1. *end for ICSD #30285 |
4楼2020-07-13 21:20:11
