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Gismondine |
 |
Ori S, Quartieri S, Vezzalini G, Dmitriev V |
| |
American Mineralogist 93 (2008) 1393-1403 |
|
Pressure-induced over-hydration and water ordering in gismondine: |
|
a synchrotron powder diffraction study |
|
Locality: Ballyclare, Ireland |
|
Note: ambient pressure |
|
_database_code_amcsd 0004631 |
|
10.0155 10.6051 9.8277 90 92.409 90 P2_1/c |
|
atom x y z occ Uiso |
|
Ca .7159 .0772 .3564 .052 |
|
All .0987 .1136 .1671 .015 |
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Al2 .5917 .8652 .1514 .015 |
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Sil .4110 .1088 .1791 .015 |
|
Si2 .9101 .870 .1618 .015 |
|
O1 .072 .159 .9981 .005 |
|
O2 .2608 .067 .215 .005 |
|
O3 .435 .151 .0237 .005 |
|
O4 .2430 .401 .302 .005 |
|
O5 .004 .986 .217 .005 |
|
O6 .043 .2412 .261 .005 |
|
O7 .461 .227 .273 .005 |
|
O8 .504 .989 .222 .005 |
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Watl .254 .104 .503 .022 |
|
Wat2 .591 .122 .536 .022 |
|
Wat3 .911 .116 .495 .022 |
|
Wat4 .777 .239 .240 .38 .022 |
|
Wat5 .734 .307 .410 .62 .022 |
|
Wat6 .777 .083 .040 .15 .022 |
|
Wat7 .760 .198 .147 .62 .022 |
|
|
| Download AMC data (View Text File)
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Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Gismondine |
|
Ori S, Quartieri S, Vezzalini G, Dmitriev V |
| |
American Mineralogist 93 (2008) 1393-1403 |
|
Pressure-induced over-hydration and water ordering in gismondine: |
|
a synchrotron powder diffraction study |
|
Locality: Ballyclare, Ireland |
|
Note: pressure = 1.6 GPa |
|
_database_code_amcsd 0004632 |
|
9.8917 10.5948 9.7482 90 92.200 90 P2_1/c |
|
atom x y z occ Uiso |
|
Ca .7285 .0824 .3543 .070 |
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All .095 .113 .168 .026 |
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Al2 .591 .863 .151 .026 |
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Sil .412 .112 .183 .026 |
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Si2 .909 .866 .163 .026 |
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O1 .071 .160 .998 .016 |
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O2 .260 .072 .221 .016 |
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O3 .436 .151 .026 .016 |
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O4 .243 .404 .298 .016 |
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O5 .005 .980 .218 .016 |
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O6 .036 .236 .269 .016 |
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O7 .471 .226 .278 .016 |
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O8 .501 .988 .220 .016 |
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Watl .259 .102 .501 .033 |
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Wat2 .592 .125 .532 .033 |
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Wat3 .910 .122 .503 .033 |
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Wat4 .77 .274 .20 .23 .033 |
|
Wat5 .745 .318 .360 .77 .033 |
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Wat6 .760 .152 .06 .50 .033 |
|
Wat7 .767 .175 .14 .50 .033 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Gismondine |
|
Ori S, Quartieri S, Vezzalini G, Dmitriev V |
| |
American Mineralogist 93 (2008) 1393-1403 |
|
Pressure-induced over-hydration and water ordering in gismondine: |
|
a synchrotron powder diffraction study |
|
Locality: Ballyclare, Ireland |
|
Note: pressure = 1.9 GPa |
|
_database_code_amcsd 0004633 |
|
9.7975 10.626 9.6977 90 91.225 90 P2_1/c |
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atom x y z Uiso |
|
Ca .744 .0777 .346 .091 |
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All .096 .114 .170 .032 |
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Al2 .583 .860 .158 .032 |
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Sil .417 .108 .184 .032 |
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Si2 .909 .862 .163 .032 |
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O1 .071 .164 .000 .026 |
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O2 .261 .071 .220 .026 |
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O3 .434 .139 .022 .026 |
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O4 .248 .397 .303 .026 |
|
O5 .006 .978 .212 .026 |
|
O6 .029 .233 .271 .026 |
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O7 .485 .225 .267 .026 |
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O8 .500 .985 .236 .026 |
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Watl .260 .111 .497 .038 |
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Wat2 .597 .128 .519 .038 |
|
Wat3 .906 .119 .514 .038 |
|
Wat5 .764 .303 .326 .038 |
|
Wat7 .758 .149 .099 .038 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Gismondine |
|
Ori S, Quartieri S, Vezzalini G, Dmitriev V |
| |
American Mineralogist 93 (2008) 1393-1403 |
|
Pressure-induced over-hydration and water ordering in gismondine: |
|
a synchrotron powder diffraction study |
|
Locality: Ballyclare, Ireland |
|
Note: pressure = 0 after decompression |
|
_database_code_amcsd 0004634 |
|
10.0264 10.6094 9.8377 90 92.369 90 P2_1/c |
|
atom x y z occ Uiso |
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Ca .7164 .0793 .356 .071 |
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All .094 .112 .166 .025 |
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Al2 .593 .866 .148 .025 |
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Sil .412 .108 .181 .025 |
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Si2 .909 .869 .160 .025 |
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O1 .077 .168 .999 .013 |
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O2 .261 .062 .212 .013 |
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O3 .435 .157 .027 .013 |
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O4 .243 .406 .303 .013 |
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O5 .006 .982 .215 .013 |
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O6 .048 .244 .254 .013 |
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O7 .459 .231 .269 .013 |
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O8 .505 .988 .222 .013 |
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Watl .248 .110 .502 .035 |
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Wat2 .585 .117 .552 .035 |
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Wat3 .911 .120 .492 .035 |
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Wat4 .802 .268 .246 .44 .035 |
|
Wat5 .749 .294 .392 .56 .035 |
|
Wat6 .754 .11 .01 .16 .035 |
|
Wat7 .750 .194 .168 .79 .035 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Barrerite |
|
Ori S, Mazzucato E, Vezzalini G |
| |
American Mineralogist 94 (2009) 64-73 |
|
Dehydration dynamics of barrerite: An in situ synchrotron XRPD study |
|
Locality: Kuiu Island, Alaska |
|
Note: BAR-A, T = 339 K |
|
_database_code_amcsd 0004773 |
|
13.6336 18.2056 17.8445 90 90 90 Amma |
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atom x y z occ Uiso |
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NaC1 .25 0 .045 .135 .071 |
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KC1 .25 0 .045 .054 .071 |
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MgC1 .25 0 .045 .005 .071 |
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CaC1 .25 0 .045 .034 .071 |
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NaC1P .25 0 .463 .296 .071 |
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KC1P .25 0 .463 .119 .071 |
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MgC1P .25 0 .463 .010 .071 |
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CaC1P .25 0 .463 .074 .071 |
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NaC2 .048 .064 .004 .121 .071 |
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KC2 .048 .064 .004 .049 .071 |
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MgC2 .048 .064 .004 .004 .071 |
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CaC2 .048 .064 .004 .030 .071 |
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NaC2P .100 .078 .431 .193 .071 |
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KC2P .100 .078 .431 .078 .071 |
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MgC2P .100 .078 .431 .007 .071 |
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CaC2P .100 .078 .431 .048 .071 |
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NaC3 .193 0 .289 .147 .071 |
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KC3 .193 0 .289 .058 .071 |
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MgC3 .193 0 .289 .005 .071 |
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CaC3 .193 0 .289 .036 .071 |
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SiT1 .1354 .3066 .1264 .769 .046 |
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AlT1 .1354 .3066 .1264 .231 .046 |
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SiT1P .1340 .3092 .3748 .769 .046 |
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AlT1P .1340 .3092 .3748 .231 .046 |
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SiT3 .0512 .4112 .2459 .769 .046 |
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AlT3 .0512 .4112 .2459 .231 .046 |
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SiT4 .1400 .1845 .2490 .769 .046 |
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AlT4 .1400 .1845 .2490 .231 .046 |
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SiT5 0 .2388 0 .769 .046 |
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AlT5 0 .2388 0 .231 .046 |
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O1 .0722 .2921 .0486 .054 |
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O1P .0716 .3181 .4537 .054 |
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O3 .122 .2308 .1719 .054 |
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O3P .126 .2363 .3229 .054 |
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O4 .102 .3825 .1686 .054 |
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O4P .103 .3753 .3195 .054 |
|
O7 .25 .310 .097 .054 |
|
O7P .25 .3226 .396 .054 |
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O8 .0657 .1138 .246 .054 |
|
O9 .0525 .5 .240 .054 |
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O10 .25 .1495 .254 .054 |
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Wat1P .152 .155 .445 .40 .071 |
|
Wat2 .25 .124 .065 .73 .071 |
|
Wat2P .25 .129 .447 .36 .071 |
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Wat3 .164 0 .164 .39 .071 |
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Wat3P .25 0 .336 .40 .071 |
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Wat4 .211 0 .056 .40 .071 |
|
Wat4P .071 0 .401 .25 .071 |
|
Wat5 .152 .5 .061 .31 .071 |
|
Wat6 .046 .5 -.035 .58 .071 |
|
Wat6P .402 .5 .426 .21 .071 |
|
Wat8 .25 .5 .096 .62 .071 |
|
Wat8P .25 .5 .380 .52 .071 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Barrerite |
|
Ori S, Mazzucato E, Vezzalini G |
| |
American Mineralogist 94 (2009) 64-73 |
|
Dehydration dynamics of barrerite: An in situ synchrotron XRPD study |
|
Locality: Kuiu Island, Alaska |
|
Note: BAR-A, T = 482 K |
|
_database_code_amcsd 0004774 |
|
13.6744 17.8937 17.5723 90 90 90 Amma |
|
atom x y z occ Uiso |
|
NaC1 .25 0 -.032 .227 .123 |
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KC1 .25 0 -.032 .091 .123 |
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MgC1 .25 0 -.032 .008 .123 |
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CaC1 .25 0 -.032 .057 .123 |
|
NaC1P .25 0 .450 .108 .123 |
|
KC1P .25 0 .450 .044 .123 |
|
MgC1P .25 0 .450 .004 .123 |
|
CaC1P .25 0 .450 .027 .123 |
|
NaC2 .074 -.010 .088 .108 .123 |
|
KC2 .074 -.010 .088 .044 .123 |
|
MgC2 .074 -.010 .088 .004 .123 |
|
CaC2 .074 -.010 .088 .027 .123 |
|
NaC2P .083 .105 .468 .201 .123 |
|
KC2P .083 .105 .468 .081 .123 |
|
MgC2P .083 .105 .468 .007 .123 |
|
CaC2P .083 .105 .468 .050 .123 |
|
NaC3 .209 0 .233 .124 .123 |
|
KC3 .209 0 .233 .050 .123 |
|
MgC3 .209 0 .233 .004 .123 |
|
CaC3 .209 0 .233 .031 .123 |
|
NaCA 0 .039 0 .077 .123 |
|
KCA 0 .039 0 .031 .123 |
|
MgCA 0 .039 0 .003 .123 |
|
CaCA 0 .039 0 .019 .123 |
|
AlT1 .1362 .2920 .1230 .231 .049 |
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SiT1 .1362 .2920 .1230 .769 .049 |
|
AlT1P .1335 .3248 .3696 .231 .049 |
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SiT1P .1335 .3248 .3696 .769 .049 |
|
AlT3 .0472 .4095 .2298 .231 .049 |
|
SiT3 .0472 .4095 .2298 .769 .049 |
|
AlT4 .1403 .1867 .2643 .231 .049 |
|
SiT4 .1403 .1867 .2643 .769 .049 |
|
AlT5 0 .2156 0 .231 .049 |
|
SiT5 0 .2156 0 .769 .049 |
|
O1 .0723 .2733 .0462 .065 |
|
O1P .0690 .3396 .4477 .065 |
|
O3 .122 .2316 .1876 .065 |
|
O3P .132 .2419 .3351 .065 |
|
O4 .1083 .3735 .1577 .065 |
|
O4P .1013 .3865 .3092 .065 |
|
O7 .25 .3081 .0924 .065 |
|
O7P .25 .3422 .3884 .065 |
|
O8 .0685 .1178 .2719 .065 |
|
O9 .056 .5 .2173 .065 |
|
O10 .25 .1453 .2642 .065 |
|
Wat2 .25 .126 .095 .35 .123 |
|
Wat2P .25 .139 .432 .27 .123 |
|
Wat4P .291 0 .310 .32 .123 |
|
Wat5 .094 .5 .074 .80 .123 |
|
Wat8 .25 .5 .098 .35 .123 |
|
Wat8P .25 .5 .340 .93 .123 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Barrerite |
|
Ori S, Mazzucato E, Vezzalini G |
| |
American Mineralogist 94 (2009) 64-73 |
|
Dehydration dynamics of barrerite: An in situ synchrotron XRPD study |
|
Locality: Kuiu Island, Alaska |
|
Note: BAR-B, T = 637 K |
|
_database_code_amcsd 0004775 |
|
13.5502 17.1487 16.0919 90 90 90 Amma |
|
atom x y z occ Uiso |
|
NaC1 .549 .5 -.507 .210 .051 |
|
KC1 .549 .5 -.507 .084 .051 |
|
MgC1 .549 .5 -.507 .007 .051 |
|
CaC1 .549 .5 -.507 .053 .051 |
|
NaC2 .5 .525 -.5 .159 .051 |
|
KC2 .5 .525 -.5 .064 .051 |
|
MgC2 .5 .525 -.5 .006 .051 |
|
CaC2 .5 .525 -.5 .040 .051 |
|
NaC3 .539 .5 06 .311 .051 |
|
KC3 .539 .5 06 .125 .051 |
|
MgC3 .539 .5 06 .011 .051 |
|
CaC3 .539 .5 06 .078 .051 |
|
NaC4 .75 0 -.281 .383 .051 |
|
KC4 .75 0 -.281 .154 .051 |
|
MgC4 .75 0 -.281 .014 .051 |
|
CaC4 .75 0 -.281 .096 .051 |
|
NaC5 .634 .573 -.142 .058 .051 |
|
KC5 .634 .573 -.142 .023 .051 |
|
MgC5 .634 .573 -.142 .002 .051 |
|
CaC5 .634 .573 -.142 .015 .051 |
|
SiT1 .6480 .7823 -.1152 .338 .074 |
|
AlT1 .6480 .7823 -.1152 .102 .074 |
|
SiT1P .6384 .8604 -.3621 .769 .074 |
|
AlT1P .6384 .8604 -.3621 .231 .074 |
|
SiT3 .5391 .9095 -.1990 .769 .074 |
|
AlT3 .5391 .9095 -.1990 .231 .074 |
|
SiT4 .6484 .6926 -.2885 .400 .074 |
|
AlT4 .6484 .6926 -.2885 .120 .074 |
|
SiT5 .5 .8228 -.5 .769 .074 |
|
AlT5 .5 .8228 -.5 .231 .074 |
|
SiT1D .6330 .8179 -.0437 .431 .074 |
|
AlT1D .6330 .8179 -.0437 .129 .074 |
|
SiT4D .6540 .6730 -.3550 .369 .074 |
|
AlT4D .6540 .6730 -.3550 .111 .074 |
|
O1 .5666 .7382 -.0552 .097 |
|
O1P .5597 .8802 -.4367 .097 |
|
O3 .6720 .7377 -.2022 .48 .097 |
|
O3P .6286 .7657 -.3516 .097 |
|
O4 .5974 .8685 -.1241 .097 |
|
O4P .6140 .9060 -.2758 .097 |
|
O7 .75 .8020 -.0635 .097 |
|
O7P .75 .8968 -.3788 .097 |
|
O8 .5746 .6184 -.3069 .097 |
|
O9 .5393 0 -.1810 .097 |
|
O10 .75 .6425 -.3022 .097 |
|
OD .6553 .6483 -.4520 .50 .077 |
|
Wat1 .75 0 -.143 .23 .051 |
|
Wat2 .630 .5 -.206 .24 .051 |
|
Wat3 .622 .530 -.487 .14 .051 |
|
Wat4 .675 .5 -.102 .33 .051 |
|
|
| 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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