American Mineralogist Crystal Structure Database

9 matching records for this search.

Malayaite
Download hom/malayaite.pdf
Groat L A, Kek S, Bismayer U, Schmidt C, Krane H G, Meyer H, Nistor L,
Van Tendeloo G
Download am/vol81/AM81_595.pdf
American Mineralogist 81 (1996) 595-602
A synchrotron radiation, HRTEM, X-ray powder diffraction, and Raman
spectroscopic study of malayaite, CaSnSiO5
_database_code_amcsd 0001792
7.1535 8.8933 6.6674 90 113.342 90 A2/a
atom      x      y      z U(1,1) U(2,2) U(3,3)  U(1,2)  U(1,3) U(2,3)
Si      .75 .68196     .5 .00409 .00420 .00476       0  .00151      0
Sn       .5     .5      0 .00362 .00417 .00494 -.00018  .00143 .00004
Ca   .25000 .66262     .5 .03240 .00486 .00753       0 -.00129      0
O1      .75 .58681      0 .00540 .00570 .01340       0  .00470      0
O2   .91140 .56776 .67552 .00956 .00797 .00561  .00298  .00154 .00154
O3   .37224 .71195 .89032 .00910 .00600 .00758  .00252  .00414 .00072
Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink)
 
Titanite
Download hom/titanite.pdf
Chrosch J, Colombo M, Malcherek T, Salje E K H, Groat L A, Bismayer U
Download am/vol83/AM83_1083.pdf
American Mineralogist 83 (1998) 1083-1091
Thermal annealing behaviour of radiation damaged titanite
Sample is heated Cardiff titanite, 1123 K for 3 days
_database_code_amcsd 0002030
7.0469 8.6901 6.5372 90 113.944 90 A2/a
atom    x     y    z occ Uiso
Ti     .5     0   .5 .74 .021
Al     .5     0   .5 .26 .021
Ca    .25 .1669    0     .033
Si    .75  .181    0     .018
O1    .75  .066   .5     .025
O2   .909  .062 .193     .019
O3   .367  .291 .350     .018
Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink)
 
Malayaite
Download hom/malayaite.pdf
Zhang M, Meyer H W, Groat L A, Bismayer U, Salje E K H, Adiwidjaja G
 
Physics and Chemistry of Minerals 26 (1999) 546-553
An infrared spectroscopic and single-crystal X-ray study
of malayaite, CaSnSiO5
Sample: T = 300 K
_database_code_amcsd 0008233
7.156 8.875 6.660 90 113.38 90 A2/a
atom     x      y     z  Uiso U(1,1) U(2,2) U(3,3) U(1,2)  U(1,3) U(2,3)
Ca     1/4 .66268   1/2 .0184 .03403 .00510 .00686      0 -.00125      0
Sn     1/2    1/2     0 .0042 .00365 .00495 .00348 .00000  .00126 .00000
Si     3/4  .6819   1/2 .0050 .00534 .00498 .00394      0  .00156      0
O1     3/4  .5869     0 .0078 .00424 .00614 .01369      0  .00539      0
O2   .9132  .5678 .6751 .0078 .00825 .00862 .00500 .00237  .00148 .00147
O3   .3718 .71225 .8810 .0068 .00855 .00650 .00740 .00260  .00454 .00063
Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink)
 
Malayaite
Download hom/malayaite.pdf
Zhang M, Meyer H W, Groat L A, Bismayer U, Salje E K H, Adiwidjaja G
 
Physics and Chemistry of Minerals 26 (1999) 546-553
An infrared spectroscopic and single-crystal X-ray study
of malayaite, CaSnSiO5
Sample: T = 450 K
_database_code_amcsd 0008234
7.160 8.897 6.672 90 113.34 90 A2/a
atom     x      y     z  Uiso U(1,1) U(2,2) U(3,3)  U(1,2)  U(1,3) U(2,3)
Ca     1/4 .66280   1/2 .0255 .04588 .00760 .01068       0 -.00181      0
Sn     1/2    1/2     0 .0062 .00532 .00726 .00596 -.00028  .00202 .00005
Si     3/4  .6816   1/2 .0070 .00674 .00801 .00585       0  .00194      0
O1     3/4  .5866     0 .0113 .00684 .00910 .02010       0  .00749      0
O2   .9127 .56823 .6754 .0118 .01394 .01193 .00786  .00376  .00263 .00227
O3   .3719 .71209 .8903 .0104 .01325 .00906 .01043  .00342  .00636 .00118
Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink)
 
Malayaite
Download hom/malayaite.pdf
Zhang M, Meyer H W, Groat L A, Bismayer U, Salje E K H, Adiwidjaja G
 
Physics and Chemistry of Minerals 26 (1999) 546-553
An infrared spectroscopic and single-crystal X-ray study
of malayaite, CaSnSiO5
Sample: T = 550 K
Note: U33 for O1 has been altered by personal communication with authors, Dec 2003
_database_code_amcsd 0008235
7.166 8.903 6.678 90 113.39 90 A2/a
atom     x      y     z  Uiso U(1,1) U(2,2) U(3,3)  U(1,2)  U(1,3) U(2,3)
Ca     1/4 .66304   1/2 .0303 .05306 .00964 .01404       0 -.00152      0
Sn     1/2    1/2     0 .0081 .00679 .00896 .00781 -.00039  .00271 .00000
Si     3/4 .68153   1/2 .0085 .00834 .00920 .00731       0  .00268      0
O1     3/4  .5861     0 .0143 .00912 .01030 .02477       0  .00877      0
O2   .9122  .5682 .6752 .0150 .01686 .01533 .00975  .00502  .00278 .00244
O3   .3716 .71211 .8906 .0134 .01688 .01137 .01309  .00457  .00771 .00123
Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink)
 
Malayaite
Download hom/malayaite.pdf
Zhang M, Meyer H W, Groat L A, Bismayer U, Salje E K H, Adiwidjaja G
 
Physics and Chemistry of Minerals 26 (1999) 546-553
An infrared spectroscopic and single-crystal X-ray study
of malayaite, CaSnSiO5
Sample: T = 670 K
_database_code_amcsd 0008236
7.173 8.901 6.683 90 113.36 90 A2/a
atom     x      y     z  Uiso U(1,1) U(2,2) U(3,3)  U(1,2)  U(1,3) U(2,3)
Ca     1/4 .66316   1/2 .0327 .05703 .01036 .01530       0 -.00186      0
Sn     1/2    1/2     0 .0087 .00745 .00925 .00906 -.00040  .00304 .00067
Si     3/4 .68171   1/2 .0091 .00942 .00904 .00812       0  .00281      0
O1     3/4  .5861     0 .0157 .00978 .01170 .02760       0  .00951      0
O2   .9124  .5682 .6752 .0157 .01776 .01571 .01132  .00528  .00324 .00209
O3   .3712 .71202 .8913 .0146 .01922 .01193 .01466  .00522  .00888 .00155
Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink)
 
Malayaite
Download hom/malayaite.pdf
Zhang M, Meyer H W, Groat L A, Bismayer U, Salje E K H, Adiwidjaja G
 
Physics and Chemistry of Minerals 26 (1999) 546-553
An infrared spectroscopic and single-crystal X-ray study
of malayaite, CaSnSiO5
Sample: T = 730 K
Note: x-coordinate of O1 altered from the value reported
_database_code_amcsd 0008237
7.167 8.912 6.688 90 113.36 90 A2/a
atom     x     y     z  Uiso U(1,1) U(2,2) U(3,3)  U(1,2)  U(1,3) U(2,3)
Ca     1/4 .6631   1/2 .0347 .06006 .01158 .01647       0 -.00181      0
Sn     1/2   1/2     0 .0095 .00833 .01017 .00995 -.00048  .00355 .00011
Si     3/4 .6816   1/2 .0099 .01066 .00986 .00875       0  .00331      0
O1     3/4 .5864     0 .0169 .01140 .01267 .02968       0  .01129      0
O2   .9121 .5683 .6752 .0177 .02003 .01796 .01284  .00596  .00422 .00254
O3   .3722 .7122 .8915 .0158 .01954 .01373 .01686  .00544  .01018 .00187
Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink)
 
Letovicite
Download hom/letovicite.pdf
Friese K, Aroyo M I, Schwalowsky I, Adiwidjaja G, Bismayer U
 
Journal of Solid State Chemistry 165 (2002) 136-147
The disordered high-temperature structure of (NH4)3H(SO4)2 and its relationship
to the room-temperature phase
Locality: synthetic
Sample: T = 293 K
_database_code_amcsd 0014022
15.418 5.905 10.223 90 102.806 90 C2/c
atom      x      y      z  Uiso
N1       .5  .2308    .25 .0415
N2   .19879  .2750 .15293 .0453
H1        0      0      0  .117
H2     .472   .160   .189  .117
H3     .465   .291   .272  .117
H4     .253   .293   .160  .117
H5     .176   .365   .097  .117
H6     .188   .154   .116  .117
H7     .185   .287   .206  .117
S    .11419 .21844 .46134 .0324
O1   .01482  .1851 .44230 .0495
O2   .15028  .2228 .60524 .0507
O3   .12875  .4325 .39863 .0530
O4   .14900  .0275 .39841 .0526
Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink)
 
(NH4)3H(SO4)2
 
Friese K, Aroyo M I, Schwalowsky I, Adiwidjaja G, Bismayer U
 
Journal of Solid State Chemistry 165 (2002) 136-147
The disordered high-temperature structure of (NH4)3H(SO4)2 and its relationship
to the room-temperature phase
Locality: synthetic
Sample: T = 420 K
Note: high-temperature polymorph of letovicite
_database_code_amcsd 0014023
5.9039 5.9039 22.5360 90 90 120 R-3m
atom     x      y      z occ  Uiso
N1       0      0      0     .0661
N2       0      0  .1994     .0755
H1      .5      0      0 1/3   .08
H2    .082  -.082   .014 1/3   .11
H3    .039  -.039   .964 1/3   .06
H4       0      0   .161       .18
H5    .064  -.064   .222       .31
S        0      0 .40947     .0594
O1   .0376 -.0376  .3428 1/3  .078
O2   .1352 -.1352 .57055     .0823
Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink)
 
Download in:

Multiple datasets can be concatenated into a single downloadable file by selecting the datasets and then clicking

Multiple datasets can be downloaded as individual files inside a ZIP archive by selecting the datasets and then clicking

Total number of retrieved datasets: 9
View in amc, download in amc

Return to AMCSD Home Page