American Mineralogist Crystal Structure Database

6 matching records for this search.

Gismondine
Download hom/gismondine.pdf
Ori S, Quartieri S, Vezzalini G, Dmitriev V
Download am/vol93/AM93_1393.pdf
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
Al2  .5917 .8652 .1514     .015
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
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)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink)
 
Gismondine
Download hom/gismondine.pdf
Ori S, Quartieri S, Vezzalini G, Dmitriev V
Download am/vol93/AM93_1393.pdf
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
All   .095  .113  .168     .026
Al2   .591  .863  .151     .026
Sil   .412  .112  .183     .026
Si2   .909  .866  .163     .026
O1    .071  .160  .998     .016
O2    .260  .072  .221     .016
O3    .436  .151  .026     .016
O4    .243  .404  .298     .016
O5    .005  .980  .218     .016
O6    .036  .236  .269     .016
O7    .471  .226  .278     .016
O8    .501  .988  .220     .016
Watl  .259  .102  .501     .033
Wat2  .592  .125  .532     .033
Wat3  .910  .122  .503     .033
Wat4   .77  .274   .20 .23 .033
Wat5  .745  .318  .360 .77 .033
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 (permalink)
 
Gismondine
Download hom/gismondine.pdf
Ori S, Quartieri S, Vezzalini G, Dmitriev V
Download am/vol93/AM93_1393.pdf
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
atom     x     y    z Uiso
Ca    .744 .0777 .346 .091
All   .096  .114 .170 .032
Al2   .583  .860 .158 .032
Sil   .417  .108 .184 .032
Si2   .909  .862 .163 .032
O1    .071  .164 .000 .026
O2    .261  .071 .220 .026
O3    .434  .139 .022 .026
O4    .248  .397 .303 .026
O5    .006  .978 .212 .026
O6    .029  .233 .271 .026
O7    .485  .225 .267 .026
O8    .500  .985 .236 .026
Watl  .260  .111 .497 .038
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 (permalink)
 
Gismondine
Download hom/gismondine.pdf
Ori S, Quartieri S, Vezzalini G, Dmitriev V
Download am/vol93/AM93_1393.pdf
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
Ca   .7164 .0793 .356     .071
All   .094  .112 .166     .025
Al2   .593  .866 .148     .025
Sil   .412  .108 .181     .025
Si2   .909  .869 .160     .025
O1    .077  .168 .999     .013
O2    .261  .062 .212     .013
O3    .435  .157 .027     .013
O4    .243  .406 .303     .013
O5    .006  .982 .215     .013
O6    .048  .244 .254     .013
O7    .459  .231 .269     .013
O8    .505  .988 .222     .013
Watl  .248  .110 .502     .035
Wat2  .585  .117 .552     .035
Wat3  .911  .120 .492     .035
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 (permalink)
 
Boron
 
Zarechnaya E Y, Dubrovinsky L, Dubrovinskaia N, Filinchuk Y, Chernyshov D, Dmitriev V,
Miyajima N, El Goresy A, Braun H F, Van Smaalen S, Kantor I, Kantor A, Prakapenka V,
Hanfland M, Mikhaylushkin A S, Abrikosov I A, Simak S I
 
Physical Review Letters 102 (2009) 185501-1185501-4
Superhard semiconducting optically transparent high pressure phase of boron
Note: crystal quenched from 20 GPa, 1700 K
Locality: synthetic
_database_code_amcsd 0015285
5.0576 5.6245 6.9884 90 90 90 Pnnm
atom     x     y     z
B1   .1539 .5938 .7924
B2   .6469 .7284    .5
B3   .3362 .5076     0
B4   .8391 .7189 .8737
B5   .6690 .9823     0
Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink)
 
Baddeleyite
Download hom/baddeleyite.pdf
Swamy V, Dubrovinsky L S, Dubrovinskaia N A, Langenhorst F,
Simionovici A S, Drakopoulos M, Dmitriev V, Weber H P
 
Solid State Communications 134 (2005) 541-546
Size effects on the structure and phase transition behavior of baddeleyite TiO2
Locality: synthetic
_database_code_amcsd 0015497
4.589 4.849 4.736 90 98.6 90 P2_1/c
atom    x    y    z
Ti1  .309 .045 .218
O1   .056 .347 .282
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 (permalink)
 
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Total number of retrieved datasets: 6
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