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Tavorite |
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Marx N, Croguennec L, Carlier D, Wattiaux A, Le Cras F, Suard E, Delmas C |
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Dalton Transactions 39 (2010) 5108-5116 |
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The structure of tavorite LiFePO4(OH) from diffraction and GGA + U |
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studies and its preliminary electrochemical characterization |
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Locality: synthetic |
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_database_code_amcsd 0020848 |
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5.3528 7.2896 5.1187 109.359 97.733 106.359 P-1 |
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atom x y z Biso |
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Li .610 .187 .255 1.4 |
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Fe1 0 .5 0 .5 |
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Fe2 0 0 0 1.0 |
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P .638 .769 .326 .5 |
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O1 .660 .879 .112 .7 |
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O2 .338 .664 .313 1.0 |
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O3 .950 .278 .163 .7 |
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O4 .789 .614 .268 1.0 |
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O5 .241 .066 .367 .9 |
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H .069 .342 .355 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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Tavorite |
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Yakubovich O V, Urusov V S |
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Geochemistry International 35 (1997) 630-638 |
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The structure and electron density of Fe2+ -bearing tavorite in relation to the |
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genetic crystal chemistry of secondary phosphates of lithium pegmatites |
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Locality: synthetic |
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_database_code_amcsd 0012660 |
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5.347 7.284 5.132 109.15 97.90 106.52 P-1 |
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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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Li1 .6071 .182 .254 .385 1.4 .00915 .01868 .00910 .00704 .00968 .00331 |
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Li2 .631 .295 .278 .115 1.2 |
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Fe1 0 .5 0 1/3 .45 .00366 .00259 .00602 .00109 .00182 .00066 |
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Fe2 0 0 0 1/3 .40 .00417 .00253 .00409 .00101 .00172 .00058 |
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Fe3 0 .5 .5 1/3 .3 |
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P .63897 .76670 .32444 .5 .41 .00376 .00319 .00386 .00117 .00182 .00091 |
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O1 .6599 .8780 .1142 .5 .69 .00651 .00596 .00659 .00172 .00537 .00182 |
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O2 .3413 .6600 .3107 .5 .71 .00396 .00536 .00784 .00047 .00279 .00091 |
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O3 .9478 .2743 .1521 .5 .72 .00783 .00343 .01046 .00227 .00387 .00231 |
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O4 .7879 .6122 .2662 .5 .85 .00966 .00632 .01046 .00548 .00505 .00372 |
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O5 .2424 .0711 .3675 .5 .73 .00773 .00512 .00443 .00195 .00107 -.00024 |
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H .04 .27 .32 .5 2.1 |
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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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