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[求助] 求助高岭土的cif文件已有1人参与

我看木虫的有些过期了，下载不了。能麻烦哪位大神帮忙下载一下么？

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【答案】应助回帖

感谢参与，应助指数 +1

*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

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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

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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

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