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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
*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，
*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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