|
Metahohmannite |
 |
Scordari F, Ventruti G, Gualtieri A F |
 |
American Mineralogist 89 (2004) 365-370 |
|
The structure of metahohmannite, Fe2[O(SO4)2].4H2O, |
|
by in situ synchrotron powder diffraction |
|
_database_code_amcsd 0003421 |
|
7.3484 9.7710 7.1521 91.684 98.523 86.390 P-1 |
|
atom x y z Uiso |
|
Fe1 .622 .463 .356 .022 |
|
Fe2 .636 .226 .709 .022 |
|
S1 .885 .180 .374 .019 |
|
S2 .349 .333 .000 .019 |
|
O1 .816 .147 .548 .027 |
|
O2 .085 .170 .412 .027 |
|
O3 .163 .677 .682 .027 |
|
O4 .787 .083 .246 .027 |
|
O5 .309 .459 .890 .027 |
|
O6 .503 .253 .938 .027 |
|
O7 .185 .253 -.020 .027 |
|
O8 .597 .631 .797 .027 |
|
O9 .502 .631 .458 .027 |
|
Wat11 .251 .957 .180 .027 |
|
Wat12 .595 .871 .395 .027 |
|
Wat14 .821 .558 .533 .027 |
|
Wat16 .868 .320 .827 .027 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Datolite |
|
Perchiazzi N, Gualtieri A F, Merlino S, Kampf A R |
|
American Mineralogist 89 (2004) 767-776 |
|
The atomic structure of bakerite and its relationship to datolite |
|
Sample: #45837, single crystal data |
|
_database_code_amcsd 0003540 |
|
4.850 7.627 9.659 90 90.255 90 P2_1/c |
|
atom x y z Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
Ca .9916 .1066 .3357 .012 .011 .012 .013 .000 .001 .000 |
|
Si .4692 .2657 .0846 .011 .011 .011 .011 .000 .001 -.001 |
|
B .5692 .4107 .3417 .010 .008 .011 .012 .001 -.001 -.002 |
|
O1 .2430 .4011 .0374 .013 .013 .013 .014 .002 -.001 -.001 |
|
O2 .6707 .3006 .4581 .011 .008 .014 .013 .001 .000 .001 |
|
O3 .6755 .3335 .2107 .012 .010 .014 .012 .000 -.001 -.001 |
|
O4 .3148 .0877 .1462 .011 .010 .010 .015 -.001 .003 .001 |
|
O5 .2587 .4130 .3356 .012 .010 .015 .012 .002 .001 -.002 |
|
H .234 .455 .401 .020 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Bakerite |
|
Perchiazzi N, Gualtieri A F, Merlino S, Kampf A R |
|
American Mineralogist 89 (2004) 767-776 |
|
The atomic structure of bakerite and its relationship to datolite |
|
Sample: Refinement of the conventional X-ray data for sample #92735 |
|
_database_code_amcsd 0003541 |
|
4.8014 7.5780 9.5419 90 90.434 90 P2_1/c |
|
atom x y z occ Uiso |
|
Ca .9914 .10838 .33369 .026 |
|
SiT1 .4738 .26347 .08664 .75 .025 |
|
BT1 .4738 .26347 .08664 .25 .025 |
|
BT2 .5629 .41243 .33705 .028 |
|
O1 .2604 .4081 .0389 .75 .020 |
|
OH1 .2604 .4081 .0389 .25 .020 |
|
O2 .6604 .3046 .4559 .027 |
|
O3 .6850 .3265 .2104 .022 |
|
O4 .3226 .0935 .1454 .021 |
|
OH5 .2582 .4115 .3368 .026 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Bakerite |
|
Perchiazzi N, Gualtieri A F, Merlino S, Kampf A R |
|
American Mineralogist 89 (2004) 767-776 |
|
The atomic structure of bakerite and its relationship to datolite |
|
Sample: Refinement of the synchrotron data for sample #92735 |
|
_database_code_amcsd 0003542 |
|
4.8005 7.5788 9.5432 90 90.437 90 P2_1/c |
|
atom x y z occ Uiso |
|
Ca .9918 .10663 .33305 .013 |
|
SiT1 .4793 .2630 .0881 .75 .013 |
|
BT1 .4793 .2630 .0881 .25 .013 |
|
BT2 .5593 .4086 .3395 .021 |
|
O1 .2592 .4013 .0346 .75 .011 |
|
OH1 .2592 .4013 .0346 .25 .011 |
|
O2 .6733 .3050 .4598 .011 |
|
O3 .6854 .3267 .2108 .010 |
|
O4 .3135 .0901 .1454 .019 |
|
OH5 .2540 .4066 .3402 .011 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Bakerite |
|
Perchiazzi N, Gualtieri A F, Merlino S, Kampf A R |
|
American Mineralogist 89 (2004) 767-776 |
|
The atomic structure of bakerite and its relationship to datolite |
|
Sample: Refinement of the neutron data (RT) for sample #92735 |
|
_database_code_amcsd 0003543 |
|
4.7967 7.5711 9.5321 90 90.427 90 P2_1/c |
|
atom x y z occ Uiso |
|
Ca .9936 .1082 .3315 .0054 |
|
SiT1 .4761 .2578 .0896 .75 .014 |
|
BT1 .4761 .2578 .0896 .25 .014 |
|
BT2 .5684 .4063 .3423 .012 |
|
O1 .2616 .4013 .0375 .015 |
|
O2 .6681 .2999 .4611 .009 |
|
O3 .6775 .3320 .2103 .011 |
|
O4 .3166 .0868 .1445 .008 |
|
O5 .2595 .4087 .3392 .012 |
|
H1 .1995 .4668 .4328 .044 |
|
H2 .3994 .4663 -.0066 .25 .044 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Bakerite |
|
Perchiazzi N, Gualtieri A F, Merlino S, Kampf A R |
|
American Mineralogist 89 (2004) 767-776 |
|
The atomic structure of bakerite and its relationship to datolite |
|
Sample: Refinement of the neutron data (LT) for sample #92735 |
|
_database_code_amcsd 0003544 |
|
4.7892 7.5644 9.5362 90 90.476 90 P2_1/c |
|
atom x y z occ Uiso |
|
Ca .9958 .1103 .3326 .012 |
|
SiT1 .4768 .2534 .0857 .75 .008 |
|
BT1 .4768 .2534 .0857 .25 .008 |
|
BT2 .5691 .4074 .3426 .010 |
|
O1 .2614 .4036 .0412 .014 |
|
O2 .6759 .3032 .4632 .014 |
|
O3 .6762 .3259 .2126 .015 |
|
O4 .3146 .0872 .1439 .009 |
|
O5 .2581 .4081 .3397 .008 |
|
H1 .1943 .4595 .4301 .026 |
|
H2 .4142 .4826 .0047 .25 .026 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Bakerite |
|
Perchiazzi N, Gualtieri A F, Merlino S, Kampf A R |
|
American Mineralogist 89 (2004) 767-776 |
|
The atomic structure of bakerite and its relationship to datolite |
|
Sample: Combined refinement |
|
_database_code_amcsd 0003545 |
|
4.80042 7.57864 9.5426 90 90.435 90 P2_1/c |
|
atom x y z occ Uiso |
|
Ca .99295 .10749 .33320 .0129 |
|
SiT1 .4754 .26337 .08782 .75 .0114 |
|
BT1 .4754 .26337 .08782 .25 .0114 |
|
BT2 .5623 .41009 .33929 .014 |
|
O1 .2566 .4032 .03594 .011 |
|
O2 .6685 .3032 .45842 .009 |
|
O3 .6854 .3277 .21010 .008 |
|
O4 .3146 .0909 .14570 .012 |
|
O5 .2557 .4065 .33656 .016 |
|
H1 .1877 .4614 .4290 .031 |
|
H2 .4265 .4772 .0387 .25 .031 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
FeOHSO4 |
| |
Ventruti G, Scordari F, Schingaro E, Gualtieri A F, Meneghini C |
|
American Mineralogist 90 (2005) 679-686 |
|
The order-disorder character of FeOHSO4 obtained from the thermal decomposition of |
|
metahohmannite, Fe3+2(H2O)4[O(SO4)2] |
|
Sample: T = 220 C |
|
Note: this is a fictitious "superposition structure", resulting from Rietveld refinement |
|
of a structure with disordered layer stacking |
|
_database_code_amcsd 0003759 |
|
3.668 6.418 7.159 90 90 90 Immm |
|
atom x y z Uiso |
|
Fe 0 0 0 .013 |
|
S 0 .5 .881 .028 |
|
O1 0 .683 0 .023 |
|
O2 .170 0 .264 .023 |
|
O4 0 .5 .401 .023 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
FeOHSO4 |
| |
Ventruti G, Scordari F, Schingaro E, Gualtieri A F, Meneghini C |
|
American Mineralogist 90 (2005) 679-686 |
|
The order-disorder character of FeOHSO4 obtained from the thermal decomposition of |
|
metahohmannite, Fe3+2(H2O)4[O(SO4)2] |
|
Sample: T = 220 C |
|
Note: this is the MDO2 polytype, a maximally ordered member of a family of OD structures |
|
_database_code_amcsd 0003760 |
|
7.33 7.14 7.39 90 119.7 90 P2_1/c |
|
atom x y z |
|
Fe1 0 0 0 |
|
Fe2 .5 .5 .5 |
|
S .25 .616 0 |
|
O1 .3415 .5 .183 |
|
O2 .916 .270 0 |
|
O3 .584 .270 0 |
|
O4 .25 .100 0 |
|
O5 .8415 0 .683 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Direnzoite |
| |
Galli E, Gualtieri A F |
| |
American Mineralogist 93 (2008) 95-102 |
|
Direnzoite, [NaK6MgCa2(Al13Si47O120)*36H2O], a new zeolite from Massif Central |
|
(France): Description and crystal structure |
|
Locality: Massif Central, France |
|
Note: changed O11(y) sign |
|
_database_code_amcsd 0004494 |
|
7.57887 18.20098 26.15387 90 90 90 *Pmmn |
|
-.25 -.25 0 |
|
atom x y z occ Uiso |
|
Na .25 .25 .27888 .47 .026 |
|
K1 0 0 0 .62 .109 |
|
K2 .25 .75 .44103 .58 .093 |
|
K3 .25 .10243 .72780 .59 .116 |
|
Mg .25 .25 .09106 .72 .035 |
|
Ca .10841 .65747 .31287 .28 .100 |
|
AlT1 -.25 .15917 -.00519 .3493 .017 |
|
SiT1 -.25 .15917 -.00519 .6507 .017 |
|
AlT2 -.25 .07632 .10297 .3287 .017 |
|
SiT2 -.25 .07632 .10297 .6713 .017 |
|
AlT3 -.25 .15851 .21054 .3219 .017 |
|
SiT3 -.25 .15851 .21054 .6781 .017 |
|
AlT4 .04716 .16887 -.09235 .4863 .017 |
|
SiT4 .04716 .16887 -.09235 .5137 .017 |
|
AlT5 .05351 -.02727 .14743 .3493 .017 |
|
SiT5 .05351 -.02727 .14743 .6507 .017 |
|
AlT6 .04478 .05500 .24977 .3972 .017 |
|
SiT6 .04478 .05500 .24977 .6028 .017 |
|
AlT7 .25 .16917 .40021 .0479 .017 |
|
SiT7 .25 .16917 .40021 .9521 .017 |
|
AlT8 .25 .16590 .52188 .0959 .017 |
|
SiT8 .25 .16590 .52188 .9041 .017 |
|
AlT9 -.04543 .05520 .36417 .1027 .017 |
|
SiT9 -.04543 .05520 .36417 .8973 .017 |
|
AlT10 .04706 -.05395 .45362 .0068 .017 |
|
SiT10 .04706 -.05395 .45362 .9932 .017 |
|
O1 -.25 .25 .01306 .014 |
|
O2 -.25 .10969 .04540 .014 |
|
O3 -.25 .14311 .14804 .014 |
|
O4 -.25 .25 .21987 .014 |
|
O5 -.08536 .14050 -.04385 .014 |
|
O6 -.08090 .02192 .11231 .014 |
|
O7 -.06629 .13244 .23690 .014 |
|
O8 -.01703 .25 -.11638 .014 |
|
O9 -.02128 -.00640 .20486 .014 |
|
O10 .25 .15049 -.07257 .014 |
|
O11 .25 .00061 .12986 .014 |
|
O12 .25 .07925 .24525 .014 |
|
O13 .00266 .11603 -.14215 .014 |
|
O14 -.01502 .02533 .30641 .014 |
|
O15 .25 .25 .37502 .014 |
|
O16 .25 .25 .54114 .014 |
|
O17 .25 .15537 .46062 .014 |
|
O18 .09305 .12202 .37500 .014 |
|
O19 .07556 .12495 .54309 .014 |
|
O20 .01799 -.01390 .39874 .014 |
|
O21 0 0 .5 .014 |
|
O22 -.25 .05489 .37670 .014 |
|
O23 -.25 .07432 .54272 .014 |
|
Wat1 -.01826 .25 .10661 .86 .023 |
|
Wat2 .25 .11005 .02455 .99 .096 |
|
Wat3 .49895 .25 .30815 .023 |
|
Wat4 -.04389 .75 .36633 .113 |
|
Wat5 .25 .14169 .12275 .97 .050 |
|
Wat6 .75 .25 .45418 .52 .117 |
|
Wat7 .25 .25 .18582 .75 .038 |
|
Wat8 .25 .25 .00702 .136 |
|
Wat9 .50220 .75 .22445 .102 |
|
Wat10 .75 .65040 .33093 .40 .157 |
|
Wat11 .75 .25 .35258 .088 |
|
Wat12 .75 -.18101 .24579 .40 .149 |
|
Wat13 .25 .75 .2856 .050 |
|
Wat14 .25 .6556 .2231 .43 .025 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Chabazite-K |
| |
Gualtieri A F, Passaglia E |
| |
European Journal of Mineralogy 18 (2006) 351-359 |
|
Rietveld structure refinement of NH4-exchanged natural chabazite |
|
Locality: Wasson's Bluff, Two Islands, Nova Scotia, Canada |
|
_database_code_amcsd 0007149 |
|
9.38749 9.38749 9.38749 94.379 94.379 94.379 R-3m |
|
atom x y z occ Uiso |
|
CaC3 .4224 .4224 .4224 .21 .042 |
|
CaC4 .5787 .5787 .2441 .13 .041 |
|
KC2 .2205 .2205 .2205 .39 .054 |
|
SiT .1038 .3315 .8758 .71 .014 |
|
AlT .1038 .3315 .8758 .29 .014 |
|
O1 .2620 -.2620 0 .036 |
|
O2 .1527 -.1527 .5 .021 |
|
O3 .2515 .2515 .8954 .011 |
|
O4 .0179 .0179 .3096 .041 |
|
Wat1 .5 .5 0 .88 .089 |
|
Wat2 .2415 .2415 .5987 .20 .039 |
|
Wat3 .2008 .3410 .4941 .33 .038 |
|
Wat4 .3601 -.3601 .5 .24 .029 |
|
Wat5 .5900 .5900 .3160 .17 .027 |
|
Wat6a .3063 .3063 .3063 .45 .057 |
|
|
| Download AMC data (View Text File)
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Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
NH4-Chabazite-K |
| |
Gualtieri A F, Passaglia E |
| |
European Journal of Mineralogy 18 (2006) 351-359 |
|
Rietveld structure refinement of NH4-exchanged natural chabazite |
|
Locality: Wasson's Bluff, Two Islands, Nova Scotia, Canada |
|
_database_code_amcsd 0007150 |
|
9.41709 9.41709 9.41709 94.678 94.678 94.678 R-3m |
|
atom x y z occ Uiso |
|
NC2a .2497 .2497 .2497 .070 |
|
H1 .184 .184 .184 .088 |
|
H2 .305 .305 .192 .088 |
|
KC1 0 0 0 .05 .070 |
|
CaC1 0 0 0 .05 .070 |
|
SiT .1026 .3299 .8792 .71 .019 |
|
AlT .1026 .3299 .8792 .29 .019 |
|
O1 .2625 -.2625 0 .027 |
|
O2 .1477 -.1477 .5 .015 |
|
O3 .2533 .2533 .8956 .012 |
|
O4 .0276 .0276 .3128 .025 |
|
Wat1 .5 .5 0 .48 .047 |
|
Wat2a .2764 .2764 .5305 .32 .053 |
|
Wat3 .2017 .3452 .5146 .27 .042 |
|
Wat4 .3636 -.3636 .5 .18 .094 |
|
Wat5a .5376 .5376 .2789 .33 .050 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Na.5(NH4)5Al6Si10O32*9H2O |
| |
Gualtieri A F |
 |
Acta Crystallographica B56 (2000) 584-593 |
|
Study of NH4+ in the zeolite phillipsite by combined synchrotron powder |
|
diffraction and IR spectroscopy |
|
Sample: 1 |
|
Locality: Vallerano, Rome, Italy |
|
_database_code_amcsd 0009922 |
|
10.0507 14.2016 8.7281 90 125.123 90 P2_1/m |
|
atom x y z occ Uiso |
|
NaII' .6763 .1923 .455 .13 .03 |
|
NI .8753 .25 .1716 .08 |
|
NII .4068 .6891 .488 .69 .037 |
|
AlT1 .7449 .0244 .2906 .3 .042 |
|
SiT1 .7449 .0244 .2906 .7 .042 |
|
AlT2 .4213 .1383 .0063 .6 .035 |
|
SiT2 .4213 .1383 .0063 .4 .035 |
|
AlT3 .0555 .0055 .2814 .15 .027 |
|
SiT3 .0555 .0055 .2814 .85 .027 |
|
AlT4 .1249 .1335 .0479 .45 .031 |
|
SiT4 .1249 .1335 .0479 .55 .031 |
|
O1 .1390 .0872 .2256 .039 |
|
O2 .6503 .5724 .1807 .020 |
|
O3 .6106 .1059 .1684 .051 |
|
O4 .0155 .9110 .1607 .077 |
|
O5 .8952 .0517 .2667 .037 |
|
O6 .3222 .3749 .1146 .039 |
|
O7 .7964 .4688 .5090 .037 |
|
O8 .5710 .75 .0610 .09 |
|
O9 .0755 .25 .0269 .051 |
|
Wat1 .7637 .75 .4462 .04 |
|
Wat2 .9499 .25 .5546 .08 |
|
Wat3 .376 .805 .154 .90 .06 |
|
Wat4 .464 .25 .501 .11 .08 |
|
Wat5 .5 .5 .5 .73 .09 |
|
HI1 .853 .25 .258 .05 |
|
HI2 .984 .25 .230 .05 |
|
HI3 .832 .302 .099 .05 |
|
HII1 .321 .723 .463 .69 .05 |
|
HII2 .425 .642 .567 .69 .05 |
|
HII3 .495 .727 .542 .69 .05 |
|
HII4 .386 .665 .381 .69 .05 |
|
|
| Download AMC data (View Text File)
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Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Na.5(NH4)4Al4.4Si11.6O32*8H2O |
| |
Gualtieri A F |
|
Acta Crystallographica B56 (2000) 584-593 |
|
Study of NH4+ in the zeolite phillipsite by combined synchrotron powder |
|
diffraction and IR spectroscopy |
|
Sample: 2 |
|
Locality: Perrier, Puy du Dome, France |
|
_database_code_amcsd 0009923 |
|
10.0122 14.1943 8.7284 90 125.024 90 P2_1/m |
|
atom x y z occ Uiso |
|
NI .8791 .25 .1898 .07 |
|
NII .4599 .7052 .5066 .51 .06 |
|
NaII' .6733 .1652 .5162 .10 .09 |
|
AlT1 .7363 .0193 .2960 .25 .037 |
|
SiT1 .7363 .0193 .2960 .75 .037 |
|
AlT2 .4250 .1390 .0160 .35 .045 |
|
SiT2 .4250 .1390 .0160 .65 .045 |
|
AlT3 .0462 .0106 .2745 .25 .041 |
|
SiT3 .0462 .0106 .2745 .75 .041 |
|
AlT4 .1204 .1345 .0359 .25 .032 |
|
SiT4 .1204 .1345 .0359 .75 .032 |
|
O1 .0805 .1034 .1874 .051 |
|
O2 .6461 .5782 .1759 .021 |
|
O3 .5992 .1032 .2033 .066 |
|
O4 .0136 .9095 .1728 .047 |
|
O5 .8849 .0444 .2703 .064 |
|
O6 .3113 .3774 .1023 .037 |
|
O7 .7988 .4866 .5153 .036 |
|
O8 .5661 .75 .0415 .091 |
|
O9 .0834 .25 .0242 .033 |
|
Wat1 .7005 .75 .4136 .95 .02 |
|
Wat2 .8994 .25 .5411 .06 |
|
Wat3 .3121 .8691 .1233 .62 .08 |
|
Wat4 .7058 .25 .7920 .55 .08 |
|
Wat5 .5 .5 .5 .07 |
|
HI1 .881 .25 .2947 .06 |
|
HI2 .982 .25 .221 .06 |
|
HI3 .826 .302 .122 .06 |
|
HII1 .371 .727 .501 .51 .06 |
|
HII2 .531 .679 .620 .51 .06 |
|
HII3 .511 .7523 .488 .51 .06 |
|
HII4 .426 .659 .416 .51 .06 |
|
|
| Download AMC data (View Text File)
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Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Na.4(NH4)3.4Al3.8Si12.2O32*10H2O |
| |
Gualtieri A F |
|
Acta Crystallographica B56 (2000) 584-593 |
|
Study of NH4+ in the zeolite phillipsite by combined synchrotron powder |
|
diffraction and IR spectroscopy |
|
Sample: 3 |
|
Locality: Monte Lungo, M. Berici, Vicenza, Italy |
|
_database_code_amcsd 0009924 |
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9.9596 14.2015 8.7051 90 124.990 90 P2_1/m |
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atom x y z occ Uiso |
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NI .871 .25 .194 .07 |
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NII .460 .7052 .5064 .35 .05 |
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NaII' .659 .164 .506 .10 .06 |
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AlT1 .7285 .0155 .2797 .2 .042 |
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SiT1 .7285 .0155 .2797 .8 .042 |
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AlT2 .4171 .1364 .0149 .25 .041 |
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SiT2 .4171 .1364 .0149 .75 .041 |
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AlT3 .0591 .0110 .2951 .2 .042 |
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SiT3 .0591 .0110 .2951 .8 .042 |
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AlT4 .1129 .1403 .0294 .3 .047 |
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SiT4 .1129 .1403 .0294 .7 .047 |
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O1 .0686 .0914 .1671 .064 |
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O2 .6626 .5928 .1944 .02 |
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O3 .6020 .1067 .1989 .049 |
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O4 .0174 .9241 .1521 .044 |
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O5 .8879 .0401 .2763 .083 |
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O6 .3099 .3736 .1054 .037 |
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O7 .7839 .4858 .4949 .021 |
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O8 .5640 .75 .0190 .077 |
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O9 .0390 .25 .0110 .023 |
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Wat1 .7117 .75 .4377 .04 |
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Wat2 .8775 .25 .5133 .08 |
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Wat3 .352 .8636 .106 .73 .09 |
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Wat4 .686 .25 .777 .72 .08 |
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Wat5 .5 .5 .5 .08 |
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HI1 .903 .25 .313 .06 |
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HI2 .961 .25 .194 .06 |
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HI3 .811 .302 .136 .06 |
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HII1 .375 .730 .5011 .35 .06 |
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HII2 .531 .679 .621 .35 .06 |
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HII3 .511 .723 .485 .35 .06 |
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HII4 .423 .660 .418 .35 .06 |
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Phillipsite-K |
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Gualtieri A F |
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Journal of Applied Crystallography 33 (2000) 267-278 |
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Accuracy of XRPD QPA using the combined Rietveld-RIR method |
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Locality: Vallerano, Rome, Italy |
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_database_code_amcsd 0012860 |
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9.8881 14.4040 8.6848 90 124.2711 90 P2_1/m |
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atom x y z occ Uiso |
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K1 .8428 .25 .1876 .85 .037 |
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Ca2 .5873 .6261 .4148 .185 .067 |
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K2 .5873 .6261 .4148 .185 .067 |
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Na3 .5592 .1378 .4014 .205 .051 |
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Ca3 .5592 .1378 .4014 .205 .051 |
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Si1 .7389 .0256 .2824 .6 .019 |
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Al1 .7389 .0256 .2824 .4 .019 |
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Si2 .4107 .1419 .0060 .6 .031 |
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Al2 .4107 .1419 .0060 .4 .031 |
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Si3 .0525 .0038 .2749 .6 .029 |
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Al3 .0525 .0038 .2749 .4 .029 |
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Si4 .1149 .1394 .0511 .6 .041 |
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Al4 .1149 .1394 .0511 .4 .041 |
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O1 .1386 .0926 .2425 .02 |
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O2 .6615 .5708 .1847 .03 |
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O3 .6078 .1063 .1655 .069 |
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O4 .0307 .9164 .1531 .014 |
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O5 .8918 .0495 .2642 .067 |
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O6 .3013 .3666 .0929 .07 |
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O7 .8172 .4877 .5020 .038 |
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O8 .5659 .75 .0216 .038 |
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O9 .0578 .25 .0199 .03 |
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Wat1 .7776 .75 .5288 .78 .02 |
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Wat2 .1891 .75 .4947 .88 .06 |
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Wat3 .3413 .8589 .1736 .90 .12 |
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Wat4 .4420 .25 .4497 .04 |
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Wat5 .5 .5 .5 .67 .09 |
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Chabazite-Ca |
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Gualtieri A F |
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Journal of Applied Crystallography 33 (2000) 267-278 |
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Accuracy of XRPD QPA using the combined Rietveld-RIR method |
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Locality: Keller, Nidda, Germany |
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_database_code_amcsd 0012861 |
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9.39692 9.39692 9.39692 93.866 93.866 93.866 R-3m |
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atom x y z occ Uiso |
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Si .1048 .3260 .8702 .71 .035 |
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Al .1048 .3260 .8702 .29 .035 |
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O1 .2567 .7433 0 .033 |
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O2 .1455 .8545 .5 .032 |
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O3 .2619 .2619 .8844 .069 |
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O4 .0116 .0116 .3136 .061 |
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Ca1 0 0 0 .10 .022 |
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Ca2 .1965 .1965 .1965 .07 .08 |
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Ca3 .3844 .3844 .3844 .03 .071 |
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Ca4 .6167 .6167 .1917 .24 .08 |
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Wat1 .5 .5 0 .85 .07 |
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Wat2 .2664 .2664 .5370 .63 .19 |
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Wat3 .2337 .3893 .5116 .46 .08 |
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Wat4 .3744 -.3744 .5 .43 .07 |
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Wat5 .5822 .5822 .4972 .31 .08 |
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Wat6 .2437 .2437 .2437 .93 .07 |
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Sanidine |
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Gualtieri A F |
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Journal of Applied Crystallography 33 (2000) 267-278 |
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Accuracy of XRPD QPA using the combined Rietveld-RIR method |
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Locality: Latera, Viterbo, Italy |
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_database_code_amcsd 0012862 |
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8.53573 13.03129 7.17536 90 115.9855 90 C2/m |
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atom x y z occ Uiso |
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K .2840 0 .1371 .027 |
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Al1 .0093 .1844 .2238 .25 .010 |
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Si1 .0093 .1844 .2238 .75 .010 |
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Al2 .7076 .1177 .3443 .25 .011 |
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Si2 .7076 .1177 .3443 .75 .011 |
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O1 0 .1461 0 .023 |
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O2 .6340 0 .2855 .019 |
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O3 .8277 .1454 .2278 .020 |
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O4 .0338 .3098 .2577 .025 |
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O5 .1812 .1264 .4052 .024 |
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Albite |
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Gualtieri A F |
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Journal of Applied Crystallography 33 (2000) 267-278 |
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Accuracy of XRPD QPA using the combined Rietveld-RIR method |
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Locality: Baveno, Novara, Italy |
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_database_code_amcsd 0012863 |
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8.14588 12.7973 7.15775 94.2451 116.600 87.800 C-1 |
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atom x y z occ Uiso |
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Na .2791 -.0126 .1794 .98 .096 |
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Ca .2791 -.0126 .1794 .02 .096 |
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Si1 .0132 .1657 .2113 .745 .054 |
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Al1 .0132 .1657 .2113 .255 .054 |
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Si2 .0100 .8203 .2404 .745 .049 |
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Al2 .0100 .8203 .2404 .255 .049 |
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Si3 .6857 .1110 .3161 .745 .066 |
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Al3 .6857 .1110 .3161 .255 .066 |
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Si4 .6802 .8844 .3598 .745 .044 |
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Al4 .6802 .8844 .3598 .255 .044 |
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O1 -.0044 .1354 .9630 .073 |
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O2 .5848 .9947 .2563 .042 |
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O3 .8188 .1101 .2014 .071 |
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O4 .8166 .8449 .2552 .015 |
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O5 .0112 .6905 .2209 .037 |
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O6 .2043 .1111 .3856 .022 |
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O7 .1862 .8702 .4297 .027 |
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O8 .0069 .3008 .2619 .052 |
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Augite |
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Gualtieri A F |
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Journal of Applied Crystallography 33 (2000) 267-278 |
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Accuracy of XRPD QPA using the combined Rietveld-RIR method |
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Locality: Napoli, Italy |
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_database_code_amcsd 0012864 |
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9.7504 8.9015 5.27444 90 106.016 90 C2/c |
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atom x y z occ Uiso |
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Ca2 0 .2958 .25 .025 |
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Mg1 0 .9075 .25 .74 .020 |
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Fe1 0 .9075 .25 .25 .020 |
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Si .2901 .0850 .2393 .024 |
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O1 .1128 .0900 .1319 .029 |
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O2 .3720 .2493 .3375 .057 |
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O3 .3451 .0222 .0032 .015 |
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Illite |
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Gualtieri A F |
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Journal of Applied Crystallography 33 (2000) 267-278 |
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Accuracy of XRPD QPA using the combined Rietveld-RIR method |
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Locality: Napoli, Italy |
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_database_code_amcsd 0012865 |
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5.2226 9.0183 20.143 90 95.665 90 C2/c |
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atom x y z Uiso |
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K 0 .0901 .25 .075 |
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Al1 .4432 .2635 .1365 .011 |
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Al2 .2586 .0828 .0068 .027 |
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Si .4825 .9297 .1370 .022 |
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O1 .4623 .9194 .0505 .015 |
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O2 .3835 .2665 .0663 .047 |
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O3 .4259 .1039 .1530 .012 |
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O4 .2226 .8368 .1685 .041 |
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O5 .2735 .3722 .1678 .080 |
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O6 .4080 .5671 .0454 .053 |
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Quartz |
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Gualtieri A F |
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Journal of Applied Crystallography 33 (2000) 267-278 |
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Accuracy of XRPD QPA using the combined Rietveld-RIR method |
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Locality: Baveno, Novara, Italy |
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_database_code_amcsd 0012866 |
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4.9158 4.9158 5.4091 90 90 120 P3_121 |
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atom x y z Uiso |
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Si .5303 0 .33333 .022 |
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O .1462 .4142 -.1190 .019 |
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| Download AMC data (View Text File)
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