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Traskite |
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Malinovskii Yu A, Pobedimskaya E A, Belov N V |
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Doklady Akademii Nauk SSSR 229 (1976) 1101-1104 |
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Crystal structure of traskite |
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Note: y(OH1) and z(OH1) adjusted to match reported bond lengths |
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_database_code_amcsd 0012455 |
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17.89 17.89 12.33 90 90 120 P-6m2 |
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atom x y z occ |
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Ba1 -.2207 .2207 .243 |
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Ba2 .4222 -.4222 .5 |
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Ba3 .3515 .3618 0 |
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Ba4 .5694 -.5694 .5 |
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Ba5 .2034 -.2034 .238 |
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TiA 2/3 1/3 .271 |
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FeB 1/3 2/3 .240 |
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CaC 1/3 2/3 0 |
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FeD .4007 .4062 .297 2/3 |
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TiD .4007 .4062 .297 1/3 |
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Si1 .569 -.569 .139 |
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Si2 .440 -.440 .128 |
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Si3 .092 .358 .5 |
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Si4 .736 .098 .5 |
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O1 .318 .418 .395 |
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O2 .272 .267 .5 |
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O3 .833 -.833 .5 |
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O4 .169 -.169 .5 |
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O5 .403 .311 .385 |
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O6 .571 -.571 0 |
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O7 .472 .095 .179 |
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O8 .387 -.387 .136 |
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O9 .447 -.447 0 |
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O10 .377 .466 .185 |
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O11 .617 -.617 .172 |
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Cl1 .185 -.185 0 |
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Cl2 .791 -.791 0 |
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OH1 .289 .283 .241 |
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OH2 .285 -.285 .388 |
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OH3 .715 -.715 .382 |
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OH4 .509 -.509 .361 |
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Wat1 .878 -.878 .246 |
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Wat2 .088 -.088 0 |
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Wat3 .864 -.864 0 |
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Wat4 0 0 .5 |
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Wat5 0 0 0 |
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Ferrotychite |
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Malinovskii Yu A, Baturin S V, Belov N V |
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Doklady Akademii Nauk SSSR 249 (1979) 1365-1368 |
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The crystal structure of Fe-tychite |
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_database_code_amcsd 0012463 |
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13.962 13.962 13.962 90 90 90 *Fd3 |
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.125 .125 .125 |
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atom x y z Biso B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
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Na .90822 .125 .125 1.42 .001231 .002129 .002244 .000000 .000000 .000846 |
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Fe .5 .5 .5 .56 .000731 .000731 .000731 -.000026 -.000026 -.000026 |
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S .125 .125 .125 .85 .001064 .001064 .001064 .000000 .000000 .000000 |
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C .28077 .28077 .28077 .66 .000846 .000846 .000846 .000000 .000000 .000000 |
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O1 .93631 .93631 .93631 1.41 .001808 .001808 .001808 -.000333 -.000333 -.000333 |
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O2 .22233 .26721 .35078 .94 .001206 .001590 .001000 .000000 .000372 .000218 |
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Leucosphenite |
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Malinovskii Yu A, Yamnova N A, Belov N V |
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Doklady Akademii Nauk SSSR 257 (1981) 1128-1132 |
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The refined crystal structure of the leucosphenite |
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_database_code_amcsd 0012470 |
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9.814 16.851 7.210 90 93.35 90 C2/m |
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atom x y z occ Biso B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
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Ba 0 0 0 .74 .001927 .000775 .003426 .001015 .000000 -.000227 |
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Na1 .5 .22182 .5 1.37 .003568 .001373 .004198 .002605 .000000 -.001340 |
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Na2 .30104 0 .49241 1.38 .003594 .000704 .011244 .001605 .000000 .000824 |
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Ti 0 .08552 .5 .35 .000912 .000326 .001399 .000575 .000000 .000186 |
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B .49228 .08183 .20175 .5 .52 .001302 .000458 .001930 .000924 .001950 .000144 |
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Si3 .49228 .08183 .20175 .5 .52 .001302 .000458 .001930 .000924 .001950 .000144 |
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Si1 .24872 .16586 .76531 .44 .001146 .000493 .001979 .000575 -.000248 -.000082 |
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Si2 .22138 .15308 .18948 .44 .001146 .000475 .001641 .000651 -.000284 .000206 |
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O1 .09309 0 .62514 .50 .001302 .000352 .002461 .000863 .000000 -.000165 |
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O2 .12167 .09214 .28665 .71 .001849 .000810 .003040 .000984 -.000780 .000763 |
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O3 .12080 .16687 .61915 .69 .001797 .000616 .003088 .001060 -.000213 -.000557 |
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O4 .45918 0 .27773 .90 .002344 .000599 .006129 .001090 .000000 .000557 |
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O5 .5 .08837 0 1.23 .003204 .000880 .005115 .002393 .000000 .000124 |
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O6 .18309 .24593 .21368 .75 .001953 .000555 .001979 .001772 -.000213 -.000021 |
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O7 .20389 .13225 .96665 .68 .001771 .000678 .004054 .000742 -.000390 .000268 |
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O8 .62882 .11017 .30800 .67 .001745 .000616 .003281 .000924 -.000886 -.000124 |
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O9 .37885 .14111 .26881 .66 .001719 .000555 .003330 .001015 .000709 -.000062 |
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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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