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Mellite |
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Robl C, Kuhs W F |
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Journal of Solid State Chemistry 92 (1991) 101-109 |
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A neutron diffraction study on hydrogen bonding in the mineral mellite (Al2[C6(COO)6]*16H2O) at 15 K |
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Sample: T = 15 K |
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Locality: Tatabanya, Hungary |
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_database_code_amcsd 0013713 |
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15.553 15.553 23.110 90 90 90 *I4_1/acd |
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0 -.25 .125 |
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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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Al .33164 .5 .25 .00293 .00417 .00359 0 0 -.00101 |
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C1 .43663 .18663 .375 .00430 .00430 .00441 -.00060 -.00022 .00022 |
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C2 .46949 .21710 .42767 .00492 .00568 .00381 -.00062 .00008 .00049 |
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C3 .44078 .17582 .48392 .00508 .00563 .00491 -.00037 .00012 .00089 |
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C4 .36800 .11800 .375 .00486 .00486 .00549 .00009 -.00060 .00060 |
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O1 .49829 .14651 .51657 .00579 .01008 .00561 .00172 -.00007 .00240 |
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O2 .36139 .17144 .49361 .00452 .00733 .00881 -.00019 .00119 .00126 |
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O3 .39024 .04421 .39113 .00572 .00551 .00991 -.00112 -.00076 .00130 |
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Ow1 .45281 .5 .25 .00489 .00691 .00902 0 0 -.00039 |
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Ow2 .33309 .61346 .22181 .00867 .00495 .00862 -.00054 -.00191 .00074 |
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Ow3 .32959 .54165 .32600 .00773 .00912 .00547 .00214 -.00106 -.00167 |
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Ow4 .20829 .5 .25 .00456 .00602 .00904 0 0 -.00045 |
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Ow5 .27570 .79943 .34470 .00878 .00674 .00839 .00016 .00096 -.00100 |
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H1 .49183 .54919 .24417 .01702 .01599 .02988 -.00137 .00049 .00298 |
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H2 .36115 .66293 .24199 .02100 .01455 .01999 -.00209 -.00548 -.00109 |
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H3 .29190 .63948 .19414 .02147 .01950 .02076 -.00025 -.00650 .00247 |
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H4 .28093 .57589 .34200 .01643 .02014 .01826 .00417 .00123 -.00183 |
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H5 .37829 .53853 .35337 .01448 .02540 .01759 .00329 -.00476 -.00209 |
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H6 .16989 .45036 .24910 .01707 .01676 .03140 -.00294 -.00069 -.00111 |
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H7 .32578 .78559 .32024 .01890 .02063 .02225 .00050 .00646 -.00195 |
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H8 .24795 .74404 .35346 .02240 .01735 .02398 -.00473 .00384 .00098 |
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D6 Th Zr2 |
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Bartscher W, Rebizant J, Boeuf A, Caciuffo R, Rustichelli F, Fournier J, Kuhs W |
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Journal of the Less-Common Metals 121 (1986) 455-460 |
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Distribution of deuterium in the cubic laves phases Th Zr2 Dx |
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_cod_database_code 1008358 |
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_database_code_amcsd 0016269 |
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9.151 9.151 9.151 90 90 90 *Fd3m |
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.125 .125 .125 |
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atom x y z occ |
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Th1 .125 .125 .125 |
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Zr1 .5 .5 .5 |
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D1 .313 .313 .131 .301 |
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D2 .277 .277 .277 .598 |
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| Download AMC data (View Text File)
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D3.6 Th Zr2 |
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Bartscher W, Rebizant J, Boeuf A, Caciuffo R, Rustichelli F, Fournier J, Kuhs W |
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Journal of the Less-Common Metals 121 (1986) 455-460 |
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Distribution of deuterium in the cubic Laves phases Th Zr2 Dx |
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_cod_database_code 1008698 |
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_database_code_amcsd 0016584 |
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9.042 9.042 9.042 90 90 90 *Fd3m |
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.125 .125 .125 |
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atom x y z occ |
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Th1 .125 .125 .125 |
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Zr1 .5 .5 .5 |
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D1 .312 .312 .123 .209 |
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D2 .279 .279 .279 .274 |
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| Download AMC data (View Text File)
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D4.8 Th Zr2 |
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Bartscher W, Rebizant J, Boeuf A, Caciuffo R, Rustichelli F, Fournier J, Kuhs W |
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Journal of the Less-Common Metals 121 (1986) 455-460 |
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Distribution of deuterium in the cubic Laves phases Th Zr2 Dx |
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_cod_database_code 1008699 |
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_database_code_amcsd 0016585 |
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9.112 9.112 9.112 90 90 90 *Fd3m |
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.125 .125 .125 |
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atom x y z occ |
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Th1 .125 .125 .125 |
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Zr1 .5 .5 .5 |
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D1 .312 .312 .134 .285 |
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D2 .282 .282 .282 .343 |
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| Download AMC data (View Text File)
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D6.3 Th Zr2 |
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Bartscher W, Rebizant J, Boeuf A, Caciuffo R, Rustichelli F, Fournier J, Kuhs W |
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Journal of the Less-Common Metals 121 (1986) 455-460 |
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Distribution of deuterium in the cubic Laves phases Th Zr2 Dx |
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_cod_database_code 1008700 |
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_database_code_amcsd 0016586 |
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9.154 9.154 9.154 90 90 90 *Fd3m |
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.125 .125 .125 |
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atom x y z occ |
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Th1 .125 .125 .125 |
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Zr1 .5 .5 .5 |
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D1 .311 .311 .134 .342 |
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D2 .279 .279 .279 .548 |
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| Download AMC data (View Text File)
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D3 U |
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Bartscher W, Boeuf A, Caciuffo R, Fournier J, Kuhs W, Rebizant J, Rustichelli F |
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Solid State Communications 53 (1985) 423-426 |
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Neutron diffraction study of Beta-U D3 and Beta-U H3 |
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_cod_database_code 1008629 |
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_database_code_amcsd 0016520 |
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6.627 6.627 6.627 90 90 90 Pm3m |
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atom x y z |
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U1 0 0 0 |
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U2 .5 .5 .5 |
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U3 0 .5 .5 |
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U4 .5 0 0 |
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D1 0 .1556 .3041 |
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| Download AMC data (View Text File)
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H3 U |
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Bartscher W, Boeuf A, Caciuffo R, Fournier J, Kuhs W, Rebizant J, Rustichelli F |
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Solid State Communications 53 (1985) 423-426 |
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Neutron diffraction study of Beta-U D3 and Beta-U H3 |
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_cod_database_code 1008630 |
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_database_code_amcsd 0016521 |
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6.643 6.643 6.643 90 90 90 Pm3m |
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atom x y z |
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U1 0 0 0 |
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U2 .5 .5 .5 |
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U3 0 .5 .5 |
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U4 .5 0 0 |
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H1 0 .155 .303 |
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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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