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Gismondine |
 |
Ori S, Quartieri S, Vezzalini G, Dmitriev V |
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American Mineralogist 93 (2008) 1393-1403 |
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Pressure-induced over-hydration and water ordering in gismondine: |
|
a synchrotron powder diffraction study |
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Locality: Ballyclare, Ireland |
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Note: ambient pressure |
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_database_code_amcsd 0004631 |
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10.0155 10.6051 9.8277 90 92.409 90 P2_1/c |
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atom x y z occ Uiso |
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Ca .7159 .0772 .3564 .052 |
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All .0987 .1136 .1671 .015 |
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Al2 .5917 .8652 .1514 .015 |
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Sil .4110 .1088 .1791 .015 |
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Si2 .9101 .870 .1618 .015 |
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O1 .072 .159 .9981 .005 |
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O2 .2608 .067 .215 .005 |
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O3 .435 .151 .0237 .005 |
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O4 .2430 .401 .302 .005 |
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O5 .004 .986 .217 .005 |
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O6 .043 .2412 .261 .005 |
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O7 .461 .227 .273 .005 |
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O8 .504 .989 .222 .005 |
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Watl .254 .104 .503 .022 |
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Wat2 .591 .122 .536 .022 |
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Wat3 .911 .116 .495 .022 |
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Wat4 .777 .239 .240 .38 .022 |
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Wat5 .734 .307 .410 .62 .022 |
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Wat6 .777 .083 .040 .15 .022 |
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Wat7 .760 .198 .147 .62 .022 |
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| Download AMC data (View Text File)
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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 |
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_database_code_amcsd 0004632 |
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9.8917 10.5948 9.7482 90 92.200 90 P2_1/c |
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atom x y z occ Uiso |
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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 |
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Wat5 .745 .318 .360 .77 .033 |
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Wat6 .760 .152 .06 .50 .033 |
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Wat7 .767 .175 .14 .50 .033 |
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|
| 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 |
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_database_code_amcsd 0004633 |
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9.7975 10.626 9.6977 90 91.225 90 P2_1/c |
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atom x y z Uiso |
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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 |
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O5 .006 .978 .212 .026 |
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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 |
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Wat3 .906 .119 .514 .038 |
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Wat5 .764 .303 .326 .038 |
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Wat7 .758 .149 .099 .038 |
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|
| 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 |
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_database_code_amcsd 0004634 |
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10.0264 10.6094 9.8377 90 92.369 90 P2_1/c |
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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 |
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Wat5 .749 .294 .392 .56 .035 |
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Wat6 .754 .11 .01 .16 .035 |
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Wat7 .750 .194 .168 .79 .035 |
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| 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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Boron |
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Zarechnaya E Y, Dubrovinsky L, Dubrovinskaia N, Filinchuk Y, Chernyshov D, Dmitriev V, |
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Miyajima N, El Goresy A, Braun H F, Van Smaalen S, Kantor I, Kantor A, Prakapenka V, |
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Hanfland M, Mikhaylushkin A S, Abrikosov I A, Simak S I |
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Physical Review Letters 102 (2009) 185501-1185501-4 |
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Superhard semiconducting optically transparent high pressure phase of boron |
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Note: crystal quenched from 20 GPa, 1700 K |
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Locality: synthetic |
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_database_code_amcsd 0015285 |
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5.0576 5.6245 6.9884 90 90 90 Pnnm |
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atom x y z |
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B1 .1539 .5938 .7924 |
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B2 .6469 .7284 .5 |
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B3 .3362 .5076 0 |
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B4 .8391 .7189 .8737 |
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B5 .6690 .9823 0 |
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| Download AMC data (View Text File)
Download CIF data (View Text File)
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View JMOL 3-D Structure
|
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Baddeleyite |
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Swamy V, Dubrovinsky L S, Dubrovinskaia N A, Langenhorst F, |
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Simionovici A S, Drakopoulos M, Dmitriev V, Weber H P |
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Solid State Communications 134 (2005) 541-546 |
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Size effects on the structure and phase transition behavior of baddeleyite TiO2 |
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Locality: synthetic |
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_database_code_amcsd 0015497 |
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4.589 4.849 4.736 90 98.6 90 P2_1/c |
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atom x y z |
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Ti1 .309 .045 .218 |
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O1 .056 .347 .282 |
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O2 .425 .727 .463 |
|
|
| 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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