|
Palygorskite |
 |
Chiari G, Giustetto R, Ricchiardi G |
| |
European Journal of Mineralogy 15 (2003) 21-33 |
|
Crystal structure refinements of palygorskite and Maya Blue from molecular |
|
modeling and powder synchrotron diffraction |
|
Sample: MP |
|
_database_code_amcsd 0006953 |
|
13.304 17.876 5.251 90 107.01 90 C2/m |
|
atom x y z |
|
Si1 .185 .0817 .069 |
|
Si2 .209 .1673 .587 |
|
Mg2 0 .086 .5 |
|
Mg3 0 .207 0 |
|
OH .092 0 .52 |
|
O1 .069 .099 .117 |
|
O2 .092 .174 .640 |
|
Wat1 .078 .312 -.04 |
|
O3 .225 0 .006 |
|
O4 .25 .25 .5 |
|
O5 .238 .106 .383 |
|
O6 .247 .126 .882 |
|
WatZ1 0 .349 .5 |
|
WatZ2 0 .421 0 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Palygorskite |
|
Chiari G, Giustetto R, Ricchiardi G |
| |
European Journal of Mineralogy 15 (2003) 21-33 |
|
Crystal structure refinements of palygorskite and Maya Blue from molecular |
|
modeling and powder synchrotron diffraction |
|
Sample: OP |
|
_database_code_amcsd 0006954 |
|
12.762 17.882 5.249 90 90 90 Pbmn |
|
atom x y z |
|
Si1 .240 .0848 .809 |
|
Si2 .2059 .1667 .326 |
|
Mg2 0 .084 .5 |
|
Mg3 0 .148 0 |
|
OH .076 0 .288 |
|
O1 .113 .091 .780 |
|
O2 .079 .164 .321 |
|
Wat1 .086 .238 .856 |
|
O3 .275 0 .852 |
|
O4 .25 .25 .378 |
|
O5 .268 .118 .533 |
|
O6 .219 .140 .041 |
|
WatZ1 0 .406 .5 |
|
WatZ2 0 .4278 0 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Maya Blue |
| |
Chiari G, Giustetto R, Ricchiardi G |
| |
European Journal of Mineralogy 15 (2003) 21-33 |
|
Crystal structure refinements of palygorskite and Maya Blue from molecular |
|
modeling and powder synchrotron diffraction |
|
Sample: Mp+indigo |
|
_database_code_amcsd 0006955 |
|
13.380 17.885 5.250 90 106.81 90 C2/m |
|
atom x y z occ |
|
Si1 .213 .099 .076 |
|
Si2 .215 .1733 .633 |
|
Mg2 0 .086 .5 |
|
Mg3 0 .156 0 |
|
OH .085 0 .44 |
|
O1 .091 .080 -.082 |
|
O2 .098 .168 .679 |
|
Wat1 .077 .248 .055 |
|
O3 .163 0 .00 |
|
O4 .25 .25 .5 |
|
O5 .223 .117 .391 |
|
O6 .288 .135 .908 |
|
WatZ1 0 .348 .5 .74 |
|
WatZ2 0 .395 0 .74 |
|
C1 0 .5 .3634 .09 |
|
C2 0 .5776 .2015 .044 |
|
C3 0 .5465 .0625 .09 |
|
C4 0 .5835 .3017 .09 |
|
C5 0 .5404 .5233 .09 |
|
N1 0 .4394 .2018 .044 |
|
Oin 0 .6444 .2633 .044 |
|
|
| Download AMC data (View Text File)
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|
| |
|
Maya Blue |
| |
Chiari G, Giustetto R, Ricchiardi G |
| |
European Journal of Mineralogy 15 (2003) 21-33 |
|
Crystal structure refinements of palygorskite and Maya Blue from molecular |
|
modeling and powder synchrotron diffraction |
|
Sample: Op+indigo |
|
_database_code_amcsd 0006956 |
|
12.720 17.886 5.254 90 90 90 Pbmn |
|
atom x y z occ |
|
Si1 .221 .0824 .787 |
|
Si2 .205 .1657 .326 |
|
Mg2 0 .093 .5 |
|
Mg3 0 .170 0 |
|
OH .029 0 .278 |
|
O1 .094 .092 .807 |
|
O2 .076 .156 .334 |
|
Wat1 .110 .238 .780 |
|
O3 .204 0 .919 |
|
O4 .25 .25 .232 |
|
O5 .274 .111 .516 |
|
O6 .219 .129 .054 |
|
WatZ1 0 .369 .5 .65 |
|
WatZ2 0 .5 0 .65 |
|
C1 0 .5 .3633 .11 |
|
C2 0 .5747 .1905 .056 |
|
C3 0 .5437 .0631 .11 |
|
C4 0 .5806 .3027 .11 |
|
C5 0 .5376 .5245 .11 |
|
N1 0 .4366 .2015 .056 |
|
Oin 0 .6414 .2631 .056 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Maya Blue |
| |
Chiari G, Giustetto R, Ricchiardi G |
| |
European Journal of Mineralogy 15 (2003) 21-33 |
|
Crystal structure refinements of palygorskite and Maya Blue from molecular |
|
modeling and powder synchrotron diffraction |
|
Sample: MP (3 cells+indigo) |
|
_database_code_amcsd 0006957 |
|
13.410 17.891 15.740 90 107.06 90 C2/m |
|
atom x y z occ |
|
Si1 .714 .413 .325 |
|
Si1' .272 .413 .013 |
|
Si1'' .714 .413 .659 |
|
Si2 .705 1/3 .494 |
|
Si2' .273 1/3 .844 |
|
Si2'' .705 1/3 .827 |
|
Mg2 .5 .416 .5 |
|
Mg2' .5 .416 5/6 |
|
Mg3 .5 .34 0 |
|
Mg3' .5 .34 2/3 |
|
OH .424 .5 .539 |
|
OH' .571 .5 .805 |
|
OH'' .424 .5 .873 |
|
O1 .587 .41 .287 |
|
O1' .399 .41 .05 |
|
O1'' .587 .41 .621 |
|
O2 .58 .347 .467 |
|
O2' .398 .347 .871 |
|
O2'' .58 .347 .8 |
|
Wat1 .584 .245 .648 |
|
Wat1' .383 .245 .686 |
|
Wat1'' .584 .245 .982 |
|
O3 .243 .5 .004 |
|
O3' .751 .5 .671 |
|
O3'' .243 .5 .671 |
|
O4 .25 .75 .5 |
|
O4' .25 .75 5/6 |
|
O4'' .25 .75 5/6 |
|
O5 .742 .372 .418 |
|
O5' .239 .372 .92 |
|
O5'' .742 .372 .751 |
|
O6 .754 .368 .589 |
|
O6' .228 .368 .749 |
|
O6'' .754 .368 .922 |
|
WatZ1 .5 .155 .5 .73 |
|
WatZ1' .5 .155 5/6 .73 |
|
WatZ2 .5 .084 0 .73 |
|
WatZ2' .5 .084 2/3 .73 |
|
C1 .0017 .5 .4549 .27 |
|
C2 .0036 .5747 .4013 .135 |
|
C3 .0068 .5436 .314 .27 |
|
C4 .0097 .5806 .2349 .27 |
|
C5 .0124 .5376 .1616 .27 |
|
N1 .0036 .4367 .4014 .135 |
|
Oin .0029 .6413 .4218 .135 |
|
|
| Download AMC data (View Text File)
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Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Maya Blue |
| |
Chiari G, Giustetto R, Ricchiardi G |
| |
European Journal of Mineralogy 15 (2003) 21-33 |
|
Crystal structure refinements of palygorskite and Maya Blue from molecular |
|
modeling and powder synchrotron diffraction |
|
Sample: OP (3 cells+indigo) |
|
_database_code_amcsd 0006958 |
|
12.709 17.896 15.775 90 90 90 Pbmn |
|
atom x y z occ |
|
Si1 .223 .915 .601 |
|
Si1' .723 .585 .733 |
|
Si1'' .223 .915 .934 |
|
Si2 .218 .835 .437 |
|
Si2' .718 .665 .896 |
|
Si2'' .218 .835 .771 |
|
Mg2 0 .919 .5 |
|
Mg2' 0 .919 5/6 |
|
Mg3 0 .842 0 |
|
Mg3' 0 .842 2/3 |
|
OH .926 0 .218 |
|
OH' .926 0 .552 |
|
OH'' .926 0 .886 |
|
O1 .095 .912 .595 |
|
O1' .595 .588 .739 |
|
O1'' .095 .912 .928 |
|
O2 .092 .849 .441 |
|
O2' .592 .651 .892 |
|
O2'' .092 .849 .775 |
|
Wat1 .399 .752 .29 |
|
Wat1' .399 .752 .625 |
|
Wat1'' .399 .752 .956 |
|
O3 .75 0 .392 |
|
O3' .75 0 0 |
|
O3'' .25 .5 .941 |
|
O4 .25 .75 .439 |
|
O4' .75 .75 .894 |
|
O4'' .25 .75 .773 |
|
O5 .265 .875 .519 |
|
O5' .765 .626 .815 |
|
O5'' .265 .875 .852 |
|
O6 .254 .87 .35 |
|
O6' .754 .63 .984 |
|
O6'' .254 .87 .683 |
|
WatZ1 .5 .8703 .5 .66 |
|
WatZ1' .5 .8703 5/6 .66 |
|
WatZ2 .5 .9435 0 .66 |
|
WatZ2' .5 .9435 2/3 .66 |
|
C1 .004 .5 .4546 .34 |
|
C2 .0088 .5747 .4009 .17 |
|
C3 .0165 .5436 .3131 .34 |
|
C4 .0235 .5806 .2336 .34 |
|
C5 .03 .5375 .16 .34 |
|
N1 .0087 .4367 .401 .17 |
|
Oin .0069 .6413 .4214 .17 |
|
|
| Download AMC data (View Text File)
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Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Maya Blue |
| |
Giustetto R, Levy D, Chiari G |
| |
European Journal of Mineralogy 18 (2006) 629-640 |
|
Crystal structure refinement of Maya Blue pigment prepared with deuterated |
|
indigo, using neutron powder diffraction |
|
Locality: starting palygorskite from Chapas, Mexico |
|
_database_code_amcsd 0007166 |
|
13.338 17.795 5.265 90 105.46 90 C2/m |
|
atom x y z occ Uiso |
|
Mg2 0 .0880 .5 .56 .12 |
|
Al2 0 .0880 .5 .41 .12 |
|
Fe2 0 .0880 .5 .03 .12 |
|
Mg3 0 .191 0 .56 .12 |
|
Al3 0 .191 0 .41 .12 |
|
Fe3 0 .191 0 .03 .12 |
|
Si1 .189 .0902 .132 .40 |
|
Si2 .206 .1768 .640 .40 |
|
O1 .069 .091 .149 .076 |
|
O2 .085 .185 .657 .076 |
|
OH .109 0 .64 .076 |
|
Ow1 .081 .292 -.016 .076 |
|
DWH1 .12 .320 .13 .21 .018 |
|
O3 .215 0 .110 .076 |
|
O4 .25 .25 .5 .076 |
|
O5 .231 .1116 .446 .076 |
|
O6 .244 .145 .948 .076 |
|
OZW1 0 .298 .5 .40 .018 |
|
DZW1' -.02 .339 .364 .18 .018 |
|
DZW1^ -.037 .272 .35 .37 .018 |
|
OZW2 -.039 .425 .215 .40 .018 |
|
DZW2' .100 .44 .88 .08 .018 |
|
DZW2'' .022 .448 .18 .08 .018 |
|
DZW2^ .062 .385 .69 .18 .018 |
|
DZW2^^ -.06 .418 .038 .18 .018 |
|
DZW2* .09 .399 .73 .15 .018 |
|
DZW2** .06 .41 .95 .15 .018 |
|
OZW3 .142 .5 .171 .80 .018 |
|
DZW3' .173 .455 .15 .23 .018 |
|
DZW3^ .185 .5 .08 .57 .018 |
|
DZW3^^ .088 .483 .06 .29 .018 |
|
C1 -.005 .5 .3593 .06 .048 |
|
C2 -.010 .424 .192 .03 .048 |
|
C3 -.019 .456 -.080 .06 .048 |
|
C4 -.03 .418 -.326 .06 .048 |
|
C5 -.03 .462 -.555 .06 .048 |
|
N1 -.010 .565 .193 .03 .048 |
|
Oin -.008 .356 .256 .03 .048 |
|
H1 -.008 .618 .243 .03 .048 |
|
D4 -.03 .361 -.327 .06 .048 |
|
D5 -.04 .433 -.725 .06 .048 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Maya Blue |
| |
Giustetto R, Levy D, Chiari G |
| |
European Journal of Mineralogy 18 (2006) 629-640 |
|
Crystal structure refinement of Maya Blue pigment prepared with deuterated |
|
indigo, using neutron powder diffraction |
|
Locality: starting palygorskite from Chapas, Mexico |
|
_database_code_amcsd 0007167 |
|
12.636 17.868 5.223 90 90 90 Pbmn |
|
atom x y z occ Uiso |
|
Mg2 0 .0882 .5 .56 .53 |
|
Al2 0 .0882 .5 .41 .53 |
|
Fe2 0 .0882 .5 .03 .53 |
|
Mg3 0 .176 0 .56 .53 |
|
Al3 0 .176 0 .41 .53 |
|
Fe3 0 .176 0 .03 .53 |
|
Si1 .232 .0887 .803 .019 |
|
Si2 .2041 .1688 .324 .019 |
|
O1 .105 .1009 .759 .029 |
|
O2 .077 .1822 .361 .029 |
|
OH .040 0 .269 .029 |
|
Ow1 .093 .256 .800 .029 |
|
DWH1 .176 .233 .771 .34 .029 |
|
DWH1' .107 .299 .851 .20 .029 |
|
DWH1'' .057 .260 .620 .22 .029 |
|
O3 .262 0 .805 .029 |
|
O4 .25 .25 .239 .029 |
|
O5 .275 .1355 .556 .029 |
|
O6 .203 .1071 .098 .029 |
|
OZW2 .045 .368 .226 .24 .018 |
|
DZW2' .072 .416 .26 .07 .018 |
|
DZW2'' -.061 .382 .95 .07 .018 |
|
DZW2^ .109 .378 .33 .03 .018 |
|
DZW2^^ -.014 .323 .75 .03 .018 |
|
DZW2* .03 .410 .29 .14 .018 |
|
DZW2** .014 .335 .77 .14 .018 |
|
OZW3a .164 .5 .26 .36 .018 |
|
OZW3b .155 .5 .36 .33 .018 |
|
DZW3' .212 .456 .23 .34 .018 |
|
DZW3^ .21 .5 .44 .02 .018 |
|
DZW3^^ .19 .5 .15 .02 .018 |
|
DZW3* .181 .453 .44 .33 .018 |
|
OZW4a 0 .494 0 .19 .018 |
|
OZW4b -.010 .5 .07 .19 .018 |
|
DZW4' .060 .499 .102 .19 .018 |
|
DZW4'' .009 .448 .06 .19 .018 |
|
C1 .004 .5 .3611 .10 .048 |
|
C2 .009 .424 .197 .05 .048 |
|
C3 .017 .456 -.072 .10 .048 |
|
C4 .03 .418 -.315 .10 .048 |
|
C5 .03 .462 -.541 .10 .048 |
|
N1 .009 .564 .197 .05 .048 |
|
Oin .007 .357 .259 .05 .048 |
|
H1 .008 .618 .247 .05 .048 |
|
D4 .03 .362 -.316 .10 .048 |
|
D5 .04 .433 -.709 .10 .048 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Sepiolite |
|
Giustetto R, Levy D, Wahyudi O, Ricchiardi G, Vitillo J G |
| |
European Journal of Mineralogy 23 (2011) 449-466 |
|
Crystal structure refinement of a sepiolite/indigo Maya Blue pigment |
|
using molecular modelling and synchrotron diffraction |
|
Locality: Germany |
|
_database_code_amcsd 0018363 |
|
13.395 27.016 5.2765 90 90 90 Pncn |
|
atom x y z occ Uiso |
|
Mg1 0 .029 .25 .029 |
|
Mg2 0 .084 .75 .029 |
|
Mg3 0 .1459 .25 .029 |
|
Mg4 0 .204 .75 .029 |
|
Si1 .200 .0274 .591 .011 |
|
Si2 .211 .1407 .577 .011 |
|
Si3 .204 .1948 .062 .011 |
|
O1 .076 .030 .602 .014 |
|
OH2 .076 .089 .055 .014 |
|
O3 .090 .1453 .555 .014 |
|
O4 .078 .193 .067 .014 |
|
O5 .248 .0026 .333 .014 |
|
O6 .244 .0833 .600 .014 |
|
O7 .243 .165 .308 .014 |
|
O8 .255 .172 .806 .014 |
|
O9 .25 .25 .076 .014 |
|
Wat10 .106 .2527 .581 .98 .026 |
|
Wat11 .563 -.102 .032 .73 .08 |
|
Wat12 .5 .186 .25 .92 .08 |
|
Wat13 .5 .040 .25 .96 .08 |
|
Wat14 .53 .168 .66 .26 .08 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Sepiolite |
|
Giustetto R, Levy D, Wahyudi O, Ricchiardi G, Vitillo J G |
| |
European Journal of Mineralogy 23 (2011) 449-466 |
|
Crystal structure refinement of a sepiolite/indigo Maya Blue pigment |
|
using molecular modelling and synchrotron diffraction |
|
Locality: synthetic |
|
Note: Sepiolite with indigo forming Maya Blue |
|
_database_code_amcsd 0018364 |
|
13.271 27.072 5.2748 90 90 90 Pncn |
|
atom x y z occ Uiso |
|
Mg1 .0 .0313 .25 .0167 |
|
Mg2 .0 .0787 .75 .0167 |
|
Mg3 .0 .1435 .25 .0167 |
|
Mg4 .0 .2065 .75 .0167 |
|
O1 .0796 .0296 .583 .0125 |
|
O2 .0989 .0803 .095 .0125 |
|
O3 .0828 .1406 .581 .0125 |
|
Si1 .1990 .0299 .5865 .0118 |
|
Si2 .2037 .1411 .5715 .0118 |
|
Si3 .2222 .19390 .0603 .0118 |
|
O4 .1015 .1940 .080 .0125 |
|
O5 .2385 .0030 .3268 .0125 |
|
O6 .2461 .0851 .563 .0125 |
|
O7 .2561 .1698 .3299 .0125 |
|
O8 .2631 .1739 .7856 .0125 |
|
O9 .25 .25 .124 .0125 |
|
Wat10 .0768 .2536 .590 .985 .0261 |
|
Wat11 .6081 -.1266 -.451 .56 .0400 |
|
Wat13 .5 .1808 .25 .43 .0400 |
|
C1 -.003 .4074 .305 .0677 .0184 |
|
C2 -.011 .4503 .103 .0339 .0184 |
|
C3 -.014 .4210 -.137 .0677 .0184 |
|
C4 -.021 .4368 -.394 .0677 .0184 |
|
C5 -.022 .4012 -.585 .0677 .0184 |
|
N -.001 .3606 .185 .0339 .0184 |
|
Oin -.014 .4957 .123 .0339 .0184 |
|
C2' .000 .3532 .191 .0339 .0184 |
|
C3' -.008 .3643 -.086 .0677 .0184 |
|
C4' -.010 .3320 -.298 .0677 .0184 |
|
C5' -.017 .3524 -.540 .0677 .0184 |
|
N' -.010 .4429 .110 .0339 .0184 |
|
Oin' .005 .3121 .291 .0339 .0184 |
|
C1' .003 .4168 .573 .0677 .0184 |
|
C2'' .001 .4709 .687 .0339 .0184 |
|
C3'' .008 .4598 .964 .0677 .0184 |
|
C4'' .010 .4921 1.176 .0677 .0184 |
|
C5'' .017 .4718 1.419 .0677 .0184 |
|
N'' .010 .3812 .769 .0339 .0184 |
|
Oin'' -.005 .5120 .587 .0339 .0184 |
|
C2''' .011 .3738 .776 .0339 .0184 |
|
C3''' .014 .4031 1.016 .0677 .0184 |
|
C4''' .021 .3874 1.272 .0677 .0184 |
|
C5''' .022 .4230 1.463 .0677 .0184 |
|
N''' .001 .4635 .693 .0339 .0184 |
|
Oin''' .014 .3285 .755 .0339 .0184 |
|
Wat15 -.087 .6213 .107 .57 .0400 |
|
Wat16 .173 .4281 .120 .19 .0400 |
|
Wat18 .1176 .5268 .167 .22 .0400 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
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