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Jonesite |
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Krivovichev S V, Armbruster T |
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American Mineralogist 89 (2004) 314-318 |
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The crystal structure of jonesite, Ba2(K,Na)[Ti2(Si5Al)O18(H2O)](H2O)n: |
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A first example of titanosilicate with porous double layers |
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Locality: Benitoite mine, New Idria District, San Benito Co., California, USA |
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_database_code_amcsd 0003405 |
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10.618 25.918 8.6945 90 127.633 90 P2_1/m |
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atom x y z occ Uiso |
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Ba1 .49799 .517595 .24430 .01207 |
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Ba2 .00154 .47576 -.24868 .01449 |
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K1 .2822 .2500 -.2510 .70 .049 |
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Na1 .2822 .2500 -.2510 .30 .049 |
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K2 .7146 .2500 .7472 .50 .027 |
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Na2 .7146 .2500 .7472 .10 .027 |
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K3 .7884 .2500 .7294 .40 .147 |
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Ti1 .2682 .57478 -.2123 .0121 |
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Ti2 .2604 .43091 .2752 .0128 |
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Si1 .8767 .60395 .4844 .0107 |
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Si2 .3469 .38986 -.0279 .0146 |
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Si3 -.1248 .38956 -.0289 .0085 |
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Si4 .6392 .39499 .5151 .0110 |
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Si5 .3978 .31321 .2522 .395 .0127 |
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Al5 .3978 .31321 .2522 .395 .0127 |
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Si6 .1075 .31288 .2618 .395 .0082 |
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Al6 .1075 .31288 .2618 .395 .0082 |
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Si5A .6085 .3115 .2516 .105 .010 |
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Al5A .6085 .3115 .2516 .105 .010 |
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Si6A -.1106 .3130 .2263 .105 .010 |
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Al6A -.1106 .3130 .2263 .105 .010 |
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O1 .0389 .5708 .5886 .0190 |
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O2 .7016 .4275 .4129 .0170 |
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O3 .1938 .3924 -.2584 .0185 |
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O4 .7971 .3896 .7423 .021 |
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O5 .2928 .4247 .0767 .0140 |
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O6 .2639 .3382 .2754 .75 .0204 |
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Wat6 .2639 .3382 .2754 .25 .0204 |
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Wat7 .7684 .3346 .2853 .79 .028 |
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O7A .7375 .3350 .2119 .21 .010 |
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O8 .5782 .3377 .4279 .79 .0060 |
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O8A .6326 .3306 .4396 .21 .010 |
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O9 .9123 .6623 .5668 .0260 |
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O10 .0265 .4274 .0767 .0163 |
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O11 .2874 .5099 -.1701 .0212 |
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O12 .5023 .4084 .0088 .0210 |
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O13 -.2466 .4081 .0079 .033 |
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O14 .3521 .3286 .0357 .79 .018 |
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O14A .4339 .3349 .0531 .21 .010 |
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O15 -.0603 .3296 .0429 .79 .011 |
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O15A -.0970 .3352 .0616 .21 .010 |
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O16 .4929 .4239 .4839 .0201 |
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O17 .7585 .5739 .5114 .023 |
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O18 .2568 .4970 .2743 .0278 |
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O19 .4074 .2500 .2796 .79 .013 |
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O19A .5727 .2500 .1993 .21 .010 |
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O20 .1147 .2500 .2868 .79 .023 |
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O20A -.0981 .2500 .2655 .21 .010 |
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Wat21 .4920 .3247 -.2570 .72 .043 |
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Wat22 .5011 .2500 -.2472 .26 .040 |
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Wat23 .6266 .2500 .0420 .40 .040 |
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Wat24 .9570 .2820 .7019 .28 .040 |
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Wat25 .7256 .2500 -.0068 .36 .066 |
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Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink)
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