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