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Ba(OH)2.3H2O |
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Lutz H D, Kellersohn T, Vogt T |
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Acta Crystallographica C46 (1990) 361-363 |
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Hydrogen bonding in barium hydroxide trihydrate by neutron diffraction |
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_database_code_amcsd 0010106 |
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7.640 11.403 5.965 90 90 90 Pnma |
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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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Ba .5452 .25 .9214 .0145 .0173 .0109 0 -.0005 0 |
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O1 .4013 .25 .4805 .0186 .0215 .0210 0 .0049 0 |
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O2 .7365 .3993 .6313 .0215 .0217 .0223 -.0028 -.0027 .0046 |
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O3 .5643 .4175 .2425 .0249 .0203 .0196 -.0007 -.0003 -.0016 |
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H1 .4557 .3180 .4016 .038 .027 .029 -.002 .005 .001 |
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H21 .8043 .4727 .6667 .033 .026 .034 -.003 .001 -.001 |
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H22 .6765 .4116 .4829 .033 .032 .028 -.001 -.003 .003 |
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H3 .4669 .4688 .2504 .035 .036 .062 .009 .006 .006 |
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Sr(IO3)2.H2O |
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Lutz H D, Kellersohn T, Vogt T |
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Acta Crystallographica C46 (1990) 979-981 |
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Structural instability of the water molecule in Sr(IO3)2.H2O, |
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a neutron diffraction study |
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_database_code_amcsd 0010145 |
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8.9003 7.748 9.6496 90 90.230 90 I2/c |
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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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Sr .0 .4083 .25 .0177 .0172 .0257 0 .0095 0 |
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I .2644 .2809 .5598 .0112 .0131 .0125 .0004 .0024 .0008 |
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O1 .0676 .3363 .5644 .0142 .0229 .0302 .0030 .0034 .0022 |
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O2 .2620 .0874 .6667 .0203 .0198 .0241 .0026 .0076 .0072 |
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O3 .2715 .1840 .3918 .0217 .0306 .0160 .0011 .0019 .0055 |
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O4 .0 .0832 .25 .0159 .0218 .0997 0 .0030 0 |
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H .0846 .0173 .2250 .0319 .0437 .0574 .0095 .0037 .0089 |
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Aplowite |
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Kellersohn T |
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Acta Crystallographica C48 (1992) 776-779 |
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Structure of cobalt sulfate tetrahydrate |
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Locality: synthetic |
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_database_code_amcsd 0010272 |
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5.952 13.576 7.908 90 90.53 90 P2_1/n |
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atom x y z Uiso |
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Co .06724 .10309 .21933 .0127 |
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S .19357 .10776 .82516 .0116 |
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O1 .00299 .04841 .75701 .0176 |
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O2 .24967 .07409 .99928 .0175 |
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O3 .39356 .09218 .71774 .0194 |
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O4 .12949 .21206 .82276 .0181 |
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O5 .36309 .07547 .35563 .0215 |
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O6 .76821 .14101 .08449 .0226 |
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O7 .88754 .12677 .44018 .0278 |
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O8 .17624 .24891 .21772 .0217 |
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D51 .362 .081 .446 .016 |
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D52 .447 .026 .334 .021 |
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D61 .693 .178 .131 .040 |
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D62 .680 .098 .043 .028 |
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D71 .820 .175 .448 .012 |
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D72 .927 .107 .548 .019 |
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D81 .286 .257 .278 .022 |
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D82 .081 .297 .228 .013 |
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Bieberite |
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Kellersohn T, Delaplane R G, Olovsson I |
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Zeitschrift fur Naturforschung B46 (1991) 1635-1640 |
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Disorder of a trigonally planar coordinated water molecule in cobalt sulfate |
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heptahydrate, CoSO4*7D2O |
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_database_code_amcsd 0015843 |
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14.048 6.4941 10.925 90 105.232 90 P2_1/c |
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atom x y z occ Uiso |
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Co1 0 0 0 .0211 |
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Co2 .5 .5 0 .0208 |
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S .22675 .47241 .17647 .0196 |
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O1 .20467 .47122 .03652 .0289 |
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O2 .13814 .54217 .21371 .0315 |
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O3 .30951 .61333 .22694 .0327 |
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O4 .25251 .26351 .22663 .0309 |
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O5a .1229 .4045 .4434 .5 .031 |
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O5b .0992 .3642 .4231 .5 .041 |
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O6 .09718 .96137 .18159 .0362 |
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O7 .02906 .79182 .43215 .0337 |
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O8 .47956 .44943 .17767 .0306 |
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O9 .43148 .27931 .44138 .0329 |
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O10 .35744 .85773 .44239 .0339 |
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O11 .36435 .00542 .11696 .0338 |
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D51 .138 .293 .455 .040 |
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D52 .117 .432 .369 .053 |
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D61 .114 .850 .199 .059 |
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D62 .145 .035 .209 .046 |
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D71 .077 .866 .462 .031 |
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D72 -.010 .859 .389 .060 |
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D81 .428 .514 .187 .050 |
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D82 .522 .474 .225 .058 |
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D91 .380 .281 .377 .071 |
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D92 .420 .340 .486 .065 |
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D101 .307 .923 .455 .063 |
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D102 .341 .792 .379 .061 |
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D111 .324 .067 .139 .043 |
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D112 .347 -.088 .096 .052 |
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| Download AMC data (View Text File)
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