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Bikitaite |
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Kocman V, Gait R I, Rucklidge J C |
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American Mineralogist 59 (1974) 71-78 |
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The crystal structure of bikitaite, Li[AlSi2O6].H2O |
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_database_code_amcsd 0000394 |
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8.613 4.962 7.600 90 114.45 90 P2_1 |
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atom x y z occ B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
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Si1 .10364 .86463 .09564 .5 .00263 .00608 .00410 .00014 .00188 .00013 |
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Al1 .10364 .86463 .09564 .5 .00263 .00608 .00410 .00014 .00188 .00013 |
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Si2 .10577 .79994 .50849 .00254 .00715 .00358 -.00036 .00091 -.00026 |
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Si3 .38093 .87443 .93740 .5 .00175 .00661 .00359 -.00002 .00086 .00009 |
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Al3 .38093 .87443 .93740 .5 .00175 .00661 .00359 -.00002 .00086 .00009 |
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Li .30409 .36460 .13412 .00669 .00956 .01345 -.00045 .00493 .00013 |
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O1 .26662 .74342 .05003 .00339 .00786 .00822 .00013 .00217 .00045 |
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O2 .07630 .69636 -.03344 .00462 .00957 .00990 .00173 .00388 .00109 |
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O3 .15760 .82766 .33043 .00656 .02274 .00455 .00027 .00293 .00157 |
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O4 .05937 .48682 .52684 .00465 .00709 .01551 -.00046 .00430 .00125 |
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O5 .26459 .89502 .69869 .00485 .01770 .00329 -.00171 -.00050 -.00020 |
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O6 .55519 .68878 .97699 .00341 .01027 .00726 -.00007 .00306 -.00012 |
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Wat7 .40402 .32446 .42167 .00883 .02326 .01777 -.00022 .00385 .00211 |
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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 (permalink) |
  |
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Bikitaite |
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Ferro O, Quartieri S, Vezzalini G, Fois E, Gamba A, Tabacchi G |
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American Mineralogist 87 (2002) 1415-1425 |
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High-pressure behaviour of bikitaite: An integrated theoretical |
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and experimental approach |
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Sample at P = 0 GPa |
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_database_code_amcsd 0002910 |
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8.6061 4.9573 7.5970 89.94 114.407 89.98 P1 |
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atom x y z |
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Li1 .2965 .3307 .1531 |
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Li2 .6648 .8312 .8256 |
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Si11 .0888 .8186 .0680 |
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Si12 .0854 .8013 .4793 |
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Si22 .8563 .2972 .4525 |
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Si23 .6000 .3492 .0473 |
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Al13 .3500 .8515 .9033 |
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Al21 .8730 .3181 .8854 |
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O11 .2427 .6978 .0316 |
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O12 .0577 .1463 .0327 |
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O13 .1365 .7520 .3005 |
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O14 .0231 .5134 .5318 |
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O15 .2414 .9245 .6560 |
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O16 .4411 .1616 .0355 |
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O21 .7020 .2022 .9372 |
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O22 .9016 .6699 .9377 |
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O23 .8065 .2515 .6370 |
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O24 .9173 .0122 .4016 |
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O25 .7047 .4224 .2675 |
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O26 .5217 .6345 .9289 |
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O17 .3951 .2779 .4472 |
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O27 .5634 .7773 .5357 |
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H11 .3186 .2389 .5052 |
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H12 .4695 .1230 .4807 |
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H21 .6439 .7638 .4792 |
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H22 .4995 .6111 .5012 |
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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 (permalink) |
  |
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Bikitaite |
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Ferro O, Quartieri S, Vezzalini G, Fois E, Gamba A, Tabacchi G |
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American Mineralogist 87 (2002) 1415-1425 |
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High-pressure behaviour of bikitaite: An integrated theoretical |
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and experimental approach |
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Sample at P = 5.7 GPa |
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_database_code_amcsd 0002911 |
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8.4932 4.7773 7.2443 90.804 114.794 89.442 P1 |
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atom x y z |
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Li1 .2982 .3199 .1751 |
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Li2 .6555 .8082 .8008 |
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Si11 .0875 .7992 .0723 |
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Si12 .0857 .8384 .4885 |
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Si22 .8606 .3324 .4513 |
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Si23 .5999 .3498 .0468 |
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Al13 .3500 .8508 .9069 |
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Al21 .8677 .2957 .8793 |
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O11 .2411 .6696 .0283 |
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O12 .0674 .1378 .0398 |
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O13 .1467 .7072 .3055 |
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O14 .0085 .5745 .5688 |
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O15 .2398 .9920 .6632 |
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O16 .4527 .1430 .0773 |
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O21 .6992 .1697 .9384 |
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O22 .8984 .6534 .9328 |
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O23 .8008 .2102 .6157 |
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O24 .9351 .0710 .3586 |
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O25 .7098 .4896 .2576 |
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O26 .5004 .6064 .8938 |
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O17 .4031 .2613 .4661 |
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O27 .5533 .7582 .5047 |
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H11 .3385 .2245 .5456 |
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H12 .4725 .0907 .4828 |
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H21 .6213 .7397 .4272 |
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H22 .4943 .5769 .4872 |
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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 (permalink) |
  |
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Bikitaite |
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Ferro O, Quartieri S, Vezzalini G, Fois E, Gamba A, Tabacchi G |
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American Mineralogist 87 (2002) 1415-1425 |
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High-pressure behaviour of bikitaite: An integrated theoretical |
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and experimental approach |
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Sample at P = 9.0 GPa |
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_database_code_amcsd 0002912 |
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8.231 4.7320 7.1187 92.80 114.99 88.37 P1 |
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atom x y z |
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Li1 .3002 .2841 .1852 |
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Li2 .6485 .7621 .7962 |
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Si11 .0922 .7631 .0853 |
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Si12 .0941 .8915 .4982 |
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Si22 .8544 .3888 .4499 |
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Si23 .5971 .3143 .0367 |
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Al13 .3505 .8238 .9189 |
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Al21 .8657 .2567 .8645 |
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O11 .2467 .6216 .0366 |
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O12 .0772 .0977 .0223 |
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O13 .1479 .7189 .3288 |
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O14 -.0124 .6605 .5707 |
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O15 .2489 .0130 .6971 |
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O16 .4782 .0977 .1010 |
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O21 .6994 .1341 .9276 |
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O22 .8981 .6234 .9468 |
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O23 .7991 .2295 .6001 |
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O24 .9605 .1499 .3580 |
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O25 .7013 .5081 .2480 |
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O26 .4819 .5529 .8559 |
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O17 .4054 .2867 .4742 |
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O27 .5563 .7820 .4981 |
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H11 .3607 .3042 .5785 |
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H12 .4742 .1096 .5030 |
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H21 .6182 .8049 .4166 |
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H22 .4951 .6033 .4604 |
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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 (permalink) |
  |
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Bikitaite |
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Ferro O, Quartieri S, Vezzalini G, Ceriani C, Fois E, Gamba A, Cruciani G |
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American Mineralogist 89 (2004) 94-101 |
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Dehydration dynamics of bikitaite: I. In situ synchrotron powder X-ray diffraction study |
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Sample: T = 30 C |
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Locality: Bikita, Zimbabwe |
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_database_code_amcsd 0003188 |
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8.6121 4.9579 7.6040 89.892 114.423 89.955 P1 |
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atom x y z Biso |
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Li1 .270 .395 .128 4.5 |
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Li2 .659 .876 .831 4.5 |
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Al13 .373 .896 .942 3.0 |
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Al21 .880 .392 .910 3.0 |
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Si11 .086 .871 .100 3.7 |
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Si12 .1038 .8006 .5049 3.7 |
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Si22 .885 .324 .491 3.7 |
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Si23 .607 .385 .068 3.7 |
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O11 .256 .787 .068 3.1 |
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O12 .049 .184 .035 3.1 |
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O13 .152 .848 .328 3.1 |
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O14 .055 .496 .526 3.1 |
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O15 .261 .933 .690 3.1 |
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O16 .423 .228 .020 3.1 |
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O21 .714 .240 .958 2.3 |
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O22 .899 .732 .963 2.3 |
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O23 .828 .345 .667 3.1 |
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O24 .953 .020 .475 3.1 |
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O25 .738 .432 .292 3.1 |
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O26 .543 .678 .973 2.3 |
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Wat17 .412 .366 .413 3.0 |
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Wat27 .583 .849 .541 3.0 |
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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 (permalink) |
  |
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Bikitaite |
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Ferro O, Quartieri S, Vezzalini G, Ceriani C, Fois E, Gamba A, Cruciani G |
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American Mineralogist 89 (2004) 94-101 |
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Dehydration dynamics of bikitaite: I. In situ synchrotron powder X-ray diffraction study |
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Sample: T = 280 C |
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Locality: Bikita, Zimbabwe |
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_database_code_amcsd 0003189 |
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8.6140 4.9721 7.5510 89.753 114.273 90.154 P1 |
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atom x y z occ Biso |
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Li1 .286 .374 .128 8.3 |
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Li2 .674 .871 .843 8.3 |
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Al13 .376 .876 .924 1.2 |
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Al21 .883 .376 .896 1.2 |
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Si11 .092 .863 .080 2.2 |
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Si12 .1038 .8006 .5049 2.2 |
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Si22 .886 .321 .487 2.2 |
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Si23 .6120 .363 .059 2.2 |
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O11 .251 .756 .038 2.1 |
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O12 .063 .180 .021 2.1 |
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O13 .134 .834 .309 2.4 |
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O14 .051 .513 .561 2.4 |
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O15 .252 .952 .684 2.4 |
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O16 .437 .195 .018 2.1 |
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O21 .728 .237 .960 2.9 |
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O22 .912 .720 .943 2.9 |
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O23 .806 .352 .646 2.4 |
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O24 .961 .019 .497 2.4 |
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O25 .715 .368 .292 2.4 |
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O26 .554 .667 .980 2.9 |
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Wat17 .398 .277 .411 .66 14. |
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Wat27 .542 .810 .558 .77 14. |
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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 (permalink) |
  |
|
Bikitaite |
 |
Ferro O, Quartieri S, Vezzalini G, Ceriani C, Fois E, Gamba A, Cruciani G |
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American Mineralogist 89 (2004) 94-101 |
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Dehydration dynamics of bikitaite: I. In situ synchrotron powder X-ray diffraction study |
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Sample: T = 400 C |
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Locality: Bikita, Zimbabwe |
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_database_code_amcsd 0003190 |
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8.6269 4.9871 7.5718 89.765 114.097 90.160 P1 |
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atom x y z occ Biso |
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Li1 .314 .356 .160 7.1 |
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Li2 .718 .844 .914 7.1 |
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Al13 .384 .859 .933 3.6 |
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Al21 .889 .336 .899 3.6 |
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Si11 .102 .851 .078 5.6 |
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Si12 .1038 .8006 .5049 5.6 |
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Si22 .883 .292 .484 5.6 |
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Si23 .617 .334 .074 5.6 |
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O11 .246 .706 .020 4.6 |
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O12 .085 .179 .029 4.6 |
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O13 .124 .819 .301 5.0 |
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O14 .024 .522 .538 5.0 |
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O15 .266 .882 .695 5.0 |
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O16 .436 .188 .014 4.6 |
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O21 .723 .242 .951 4.2 |
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O22 .936 .673 .952 4.2 |
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O23 .813 .343 .650 5.0 |
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O24 .946 .985 .489 5.0 |
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O25 .736 .419 .296 5.0 |
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O26 .550 .629 .975 4.2 |
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Wat17 .526 .333 .416 .36 15. |
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Wat27 .633 .793 .625 .41 15. |
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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 (permalink) |
  |
|
Bikitaite |
 |
Ferro O, Quartieri S, Vezzalini G, Ceriani C, Fois E, Gamba A, Cruciani G |
 |
American Mineralogist 89 (2004) 94-101 |
|
Dehydration dynamics of bikitaite: I. In situ synchrotron powder X-ray diffraction study |
|
Sample: T = 468 C |
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Locality: Bikita, Zimbabwe |
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_database_code_amcsd 0003191 |
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8.6274 4.9898 7.5729 89.737 114.072 90.169 P1 |
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atom x y z Biso |
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Li1 .320 .352 .167 7.2 |
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Li2 .718 .859 .911 7.2 |
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Al13 .377 .874 .931 4.1 |
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Al21 .891 .357 .895 4.1 |
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Si11 .105 .866 .090 4.5 |
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Si12 .1038 .8006 .5049 4.5 |
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Si22 .886 .313 .494 4.5 |
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Si23 .618 .367 .068 4.5 |
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O11 .264 .727 .055 4.3 |
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O12 .083 .191 .039 4.3 |
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O13 .135 .808 .310 5.0 |
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O14 .044 .520 .559 5.0 |
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O15 .267 .914 .687 5.0 |
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O16 .445 .190 .018 4.3 |
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O21 .738 .246 .972 4.6 |
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O22 .938 .684 .972 4.6 |
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O23 .795 .326 .644 5.0 |
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O24 .954 .012 .479 5.0 |
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O25 .721 .380 .299 5.0 |
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O26 .559 .673 .997 4.6 |
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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 (permalink) |
  |
|
Bikitaite |
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Comodi P, Gatta G D, Zanazzi P F |
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European Journal of Mineralogy 15 (2003) 247-255 |
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Effects of pressure on the structure of bikitaite |
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P = 0.0001 GPa |
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Locality: King's Mountain, North Carolina, USA |
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_database_code_amcsd 0006964 |
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8.607 4.956 7.601 89.98 114.38 89.98 P1 |
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atom x y z Uiso |
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Li1 .314 .366 .153 .016 |
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Li2 .703 .868 .880 .019 |
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Si1 .1070 .8641 .0995 .0079 |
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Si2 .1038 .8006 .5049 .0089 |
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Si22 .8924 .2995 .4881 .0094 |
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Si23 .6196 .3747 .0650 .0079 |
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Al13 .3805 .8743 .9393 .0086 |
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Al21 .9004 .3643 .9089 .0091 |
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O11 .2644 .7400 .0614 .0121 |
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O12 .0863 .1822 .0454 .0128 |
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O13 .1580 .8280 .3279 .0184 |
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O14 .0542 .4865 .5145 .0196 |
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O15 .2606 .8916 .6949 .0182 |
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O16 .4523 .1969 .0305 .0120 |
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O17 .4100 .325 .4377 .0290 |
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O21 .7311 .2426 .9592 .0117 |
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O22 .9315 .7054 .9751 .0132 |
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O23 .8408 .3284 .6648 .0214 |
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O24 .9368 .9863 .4637 .0188 |
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O25 .7321 .3933 .2968 .0176 |
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O26 .5621 .6772 .9838 .0121 |
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O27 .6008 .822 .5924 .031 |
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H11 .352 .30 .48 .01 |
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H12 .46 .19 .46 .04 |
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H21 .69 .85 .53 .14 |
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H22 .54 .72 .56 .04 |
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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 (permalink) |
  |
|
Bikitaite |
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Comodi P, Gatta G D, Zanazzi P F |
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European Journal of Mineralogy 15 (2003) 247-255 |
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Effects of pressure on the structure of bikitaite |
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P = 3.2 GPa |
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Locality: King's Mountain, North Carolina, USA |
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_database_code_amcsd 0006965 |
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8.543 4.852 7.377 89.65 114.74 90.34 P1 |
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atom x y z Uiso |
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Li1 .297 .341 .167 .011 |
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Li2 .677 .843 .833 .010 |
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Si1 .104 .834 .105 .008 |
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Si2 .1038 .8006 .5049 .012 |
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Si22 .892 .296 .496 .011 |
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Si23 .616 .368 .073 .009 |
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Al13 .377 .867 .942 .010 |
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Al21 .898 .334 .934 .009 |
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O11 .259 .713 .056 .014 |
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O12 .089 .165 .074 .013 |
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O13 .157 .746 .327 .017 |
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O14 .056 .514 .581 .011 |
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O15 .263 .947 .703 .013 |
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O16 .460 .178 .074 .011 |
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Wat17 .414 .286 .473 .022 |
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O21 .720 .217 .966 .015 |
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O22 .923 .680 .967 .009 |
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O23 .831 .249 .670 .009 |
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O24 .935 .011 .420 .023 |
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O25 .739 .433 .306 .012 |
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O26 .543 .654 .952 .009 |
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Wat27 .585 .779 .551 .031 |
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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 (permalink) |
  |
|
Bikitaite |
 |
Comodi P, Gatta G D, Zanazzi P F |
|
European Journal of Mineralogy 15 (2003) 247-255 |
|
Effects of pressure on the structure of bikitaite |
|
P = 0.0001 GPa after decompression |
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Locality: King's Mountain, North Carolina, USA |
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_database_code_amcsd 0006966 |
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8.605 4.957 7.606 89.93 114.40 89.85 P1 |
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atom x y z Uiso |
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Li1 .312 .363 .151 .022 |
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Li2 .702 .866 .878 .022 |
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Si1 .1072 .8644 .0990 .0093 |
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Si2 .1038 .8006 .5049 .0099 |
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Si22 .8925 .2991 .4880 .0101 |
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Si23 .6197 .3747 .0648 .0084 |
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Al13 .3808 .8745 .9391 .0084 |
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Al21 .9003 .3647 .9086 .0095 |
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O11 .2643 .7405 .0616 .0133 |
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O12 .0864 .1824 .0456 .0132 |
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O13 .1599 .8286 .3287 .0196 |
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O14 .0553 .4858 .5144 .0212 |
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O15 .2612 .8924 .6956 .0196 |
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O16 .4524 .1965 .0311 .0127 |
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O17 .4089 .325 .4391 .031 |
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O21 .7316 .2447 .9588 .0122 |
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O22 .9313 .7050 .9758 .0144 |
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O23 .8422 .3278 .6656 .0208 |
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O24 .9370 .9879 .4644 .0202 |
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O25 .7317 .3925 .2968 .0187 |
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O26 .5617 .6785 .9847 .0129 |
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O27 .6010 .822 .5921 .032 |
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H11 .33 .34 .48 .04 |
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H12 .45 .23 .45 .01 |
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H21 .68 .80 .56 .13 |
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H22 .56 .65 .74 .08 |
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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 (permalink) |
  |
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