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Datolite |
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Foit F F, Phillips M W, Gibbs G V |
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American Mineralogist 58 (1973) 909-914 |
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A refinement of the crystal structure of datolite, CaBSiO4(OH) |
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4.832 7.608 9.636 90 90.40 90 P2_1/c |
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atom x y z B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
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Ca .99176 .10618 .33611 .00332 .00166 .00087 -.00023 .00019 -.00007 |
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Si .46882 .26626 .08440 .00248 .00102 .00058 .00033 .00009 -.00007 |
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B .5683 .4107 .3415 .00283 .00148 .00107 -.00008 .00019 .00025 |
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O1 .2401 .4008 .0376 .00611 .00278 .00156 .00108 -.00013 -.00002 |
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O2 .6694 .3010 .4575 .00488 .00267 .00107 .00072 .00020 .00038 |
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O3 .6755 .3346 .2104 .00423 .00284 .00092 .00059 -.00008 -.00050 |
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O4 .3152 .0876 .1460 .00602 .00137 .00187 .00006 .00111 .00008 |
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O5 .2588 .4137 .3363 .00387 .00298 .00156 .00087 .00035 .00004 |
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H .20 .444 .405 .00835 .00337 .00210 .00000 .00003 .00000 |
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Datolite |
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Perchiazzi N, Gualtieri A F, Merlino S, Kampf A R |
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American Mineralogist 89 (2004) 767-776 |
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The atomic structure of bakerite and its relationship to datolite |
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Sample: #45837, single crystal data |
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4.850 7.627 9.659 90 90.255 90 P2_1/c |
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atom x y z Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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Ca .9916 .1066 .3357 .012 .011 .012 .013 .000 .001 .000 |
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Si .4692 .2657 .0846 .011 .011 .011 .011 .000 .001 -.001 |
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B .5692 .4107 .3417 .010 .008 .011 .012 .001 -.001 -.002 |
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O1 .2430 .4011 .0374 .013 .013 .013 .014 .002 -.001 -.001 |
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O2 .6707 .3006 .4581 .011 .008 .014 .013 .001 .000 .001 |
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O3 .6755 .3335 .2107 .012 .010 .014 .012 .000 -.001 -.001 |
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O4 .3148 .0877 .1462 .011 .010 .010 .015 -.001 .003 .001 |
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O5 .2587 .4130 .3356 .012 .010 .015 .012 .002 .001 -.002 |
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H .234 .455 .401 .020 |
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Datolite |
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Ivanov Y V, Belokoneva E L |
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Acta Crystallographica B63 (2007) 49-55 |
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Multipole refinement and electron density analysis in natural borosilicate |
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datolite using X-ray diffraction data |
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Locality: datolite-hedenbergite scarn deposit, Tetyche, Sikhote-Alin mountains |
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9.646 7.620 4.839 90 90.14 90 P2_1/a |
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atom x y z Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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Ca .336100 .106130 .99161 .00639 .00589 .00680 .00647 -.00007 .00041 -.00047 |
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B .34077 .41057 .56786 .0054 .00482 .00566 .00583 -.00014 .00031 -.00006 |
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Si .084380 .26617 .46891 .00425 .00371 .00411 .00492 -.00028 .00006 .00032 |
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O1 .03739 .40109 .24048 .0074 .00735 .00702 .00792 -.00029 -.00136 .00287 |
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O2 .45730 .30115 .67017 .0063 .00488 .00751 .00637 .00201 .00101 .00095 |
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O3 .21047 .33474 .67514 .0063 .00451 .00832 .00601 -.00182 -.00005 .00027 |
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O4 .14598 .08787 .31499 .0070 .00888 .00427 .00798 .00083 .00233 .00022 |
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O5 .33680 .41344 .25851 .0073 .00700 .00978 .00509 -.00055 .00020 .00063 |
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H .584 .552 .829 .036 |
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Datolite |
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Rastsvetaeva R K, Pushcharovsky D Y, Pekov I V, Voloshin A V |
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Kristallografiya 41 (1996) 235-239 |
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Crystal structure of calcybeborosilite and its place in the datolite-gadolinite |
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isomorphous series |
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9.846 7.600 4.766 90 90.11 90 P2_1/a |
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atom x y z occ Biso |
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CaM1 .3310 .1066 .9975 .45 1.44 |
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YM1 .3310 .1066 .9975 .42 1.44 |
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CeM1 .3310 .1066 .9975 .13 1.44 |
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FeM2 0 0 0 .25 1.7 |
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MnM2 0 0 0 .05 1.7 |
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BT2 .339 .414 .544 .5 1.6 |
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BeT2 .339 .414 .544 .5 1.6 |
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SiT1 .0808 .2705 .4835 1.49 |
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O1 .033 .406 .244 2.1 |
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O2 .453 .292 .674 2.3 |
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O3 .202 .337 .684 2.4 |
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O4 .145 .098 .307 2.6 |
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O5 .331 .410 .234 .35 1.9 |
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OH5 .331 .410 .234 .65 1.9 |
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Datolite |
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Pavlov P V, Belov N V |
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Soviet Physics Crystallography 4 (1959) 300-314 |
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The structures of herderite, datolite and gadolinite determined by direct |
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methods |
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Locality: origin of crystal not given |
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9.62 7.60 4.84 90 90 90 P2_1/a |
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atom x y z |
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Ca .339 .108 .990 |
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B .340 .410 .576 |
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Si .086 .262 .471 |
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O1 .040 .395 .242 |
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O2 .460 .304 .671 |
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O3 .210 .327 .676 |
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O4 .142 .092 .320 |
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OH5 .336 .415 .258 |
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