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Sr[(UO2)3(SeO3)2O2].4H2O |
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Almond P M, Albrecht-Schmitt T E |
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American Mineralogist 89 (2004) 976-980 |
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Hydrothermal synthesis and crystal chemistry of the new strontium uranyl selenites, |
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Sr[(UO2)3(SeO3)2O2].4H2O and Sr[(UO2)(SeO3)2].2H2O |
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17.014 7.0637 7.1084 90 100.544 90 C2/m |
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atom x y z occ Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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U(1) 0 0 0 .0091 .010 .005 .013 0 .003 0 |
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U(2) -.10866 .5 .95299 .0095 .009 .005 .015 0 .003 0 |
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Sr 0 -.3221 .5 .5 .0095 .013 .006 .009 0 .001 0 |
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Se .20653 0 .11359 .0111 .009 .007 .017 0 .003 0 |
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O(1) .1372 .1707 .0594 .031 .015 .007 .066 .000 -.006 -.011 |
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O(2) .2509 0 .9211 .024 .010 .049 .015 0 .003 0 |
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O(3) 0 -.3158 0 .033 .010 .003 .084 0 0 0 |
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O(4) .0007 0 .7440 .027 .016 .046 .020 0 .005 0 |
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O(5) -.1067 .5 .2099 .027 .009 .044 .027 0 .004 0 |
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O(6) -.1110 .5 .6961 .024 .014 .045 .014 0 .004 0 |
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Wat(7) -.1454 -.138 .433 .5 .026 .017 .036 .021 .015 -.007 0 |
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Wat(8) -.2127 -.235 .470 .5 .029 .037 .008 .040 .005 .004 .001 |
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Sr[(UO2)(SeO3)2].2H2O |
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Almond P M, Albrecht-Schmitt T E |
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American Mineralogist 89 (2004) 976-980 |
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Hydrothermal synthesis and crystal chemistry of the new strontium uranyl selenites, |
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Sr[(UO2)3(SeO3)2O2].4H2O and Sr[(UO2)(SeO3)2].2H2O |
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5.6722 6.7627 11.2622 104.698 93.708 109.489 P-1 |
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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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U .16771 .25930 .16256 .00956 .013 .008 .007 .003 .002 .002 |
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Sr .66515 .25268 .44132 .01025 .011 .008 .011 .003 .002 .004 |
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Se(1) .72939 .69349 .34103 .0104 .012 .009 .011 .004 .003 .004 |
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Se(2) .30283 -.19130 .12469 .0113 .016 .010 .010 .006 .003 .003 |
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O(1) .4421 .4831 .3429 .0112 .010 .006 .012 .000 .002 -.002 |
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O(2) .9238 .6234 .4242 .0162 .012 .014 .026 .004 .001 .012 |
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O(3) .6827 .8965 .4413 .0165 .018 .012 .019 .005 .006 .004 |
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O(4) .3209 .0194 .2498 .0117 .016 .007 .009 .005 .000 -.002 |
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O(5) .0974 -.1320 .0322 .0170 .027 .011 .012 .006 -.005 .004 |
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O(6) .1163 -.4148 .1576 .0162 .025 .011 .013 .009 .001 .003 |
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O(7) -.0973 .1893 .2405 .0130 .012 .011 .012 .002 .002 .000 |
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O(8) .4347 .3326 .0898 .0143 .014 .018 .008 .004 .008 .000 |
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9Al2O3.2B2O3 |
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Garsche M, Tillmanns E, Almen H, Schneider H, Kupcik V |
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European Journal of Mineralogy 3 (1991) 793-808 |
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Incorporation of chromium into aluminium borate |
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9Al2O3.2B2O3 (A9B2) |
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Sample: Rietveld refinement of AgB2 |
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7.6942 15.0110 5.6689 90 90 90 A2_1am |
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atom x y z occ Biso |
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B .722 .0256 0 .33 |
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Al1 .5 .3825 .2455 .98 .35 |
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B1 .5 .3825 .2455 .02 .35 |
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Al2 .6886 .2445 .5 .98 .41 |
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B2 .6886 .2445 .5 .02 .41 |
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Al3 .6830 .0554 .5 .98 .37 |
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B3 .6830 .0554 .5 .02 .37 |
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Al4 .8337 .2955 0 .98 .37 |
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B4 .8337 .2955 0 .02 .37 |
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O1 .7853 .0504 .2116 .58 |
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O2 .7013 .3056 .2447 .48 |
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O3 .5367 .1517 .5 .53 |
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O4 .9357 .1910 0 .40 |
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O5 .8753 .1711 .5 .57 |
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O6 .5721 .4573 0 .57 |
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O7 .5927 .4523 .5 .43 |
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Aluminium Borate |
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Garsche M, Tillmanns E, Almen H, Schneider H, Kupcik V |
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European Journal of Mineralogy 3 (1991) 793-808 |
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Incorporation of chromium into aluminium borate |
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9Al2O3*2B2O3 (A9B2) |
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Sample: Single crystal structure refinement of AgB2+Cr |
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7.71 15.07 5.70 90 90 90 A2_1am |
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atom x y z occ Biso |
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B .726 .0160 0 .66 |
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Al1 .5 .3837 .2481 .90 .45 |
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Cr1 .5 .3837 .2481 .08 .45 |
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B1 .5 .3837 .2481 .02 .45 |
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Al2 .6877 .2447 .5 .62 |
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Al3 .6849 .0563 .5 .33 |
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Al4 .8353 .2970 0 .38 |
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O1 .785 .0483 .211 .78 |
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O2 .705 .3100 .244 .65 |
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O3 .537 .1495 .5 .78 |
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O4 .937 .1926 0 .68 |
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O5 .869 .1702 .5 .74 |
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O6 .573 .4554 0 .48 |
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O7 .599 .4537 .5 .64 |
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Cs2ThSi6O15 |
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Woodward J D, Almond P M, Albrecht-Schmitt T E |
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Acta Crystallographica E61 (2005) i58-i60 |
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Caesium thorium silicate, Cs2ThSi6O15 |
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16.2920 7.2154 13.6800 90 90 90 Pca2_1 |
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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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Cs1 .03198 .75571 -.00043 .02933 .0380 .0273 .0227 .0086 .0041 .0056 |
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Cs2 .14389 .77550 .31009 .0408 .0656 .0282 .0286 .0175 -.0135 -.0032 |
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Th .120087 .28758 .14972 .00868 .00769 .01052 .00783 .00003 .00036 .0000 |
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Si1 -.07690 .4530 .2215 .0107 .0111 .0102 .0109 -.0002 -.0003 -.0002 |
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Si2 -.05602 .0359 .2288 .0096 .0115 .0077 .0096 -.0033 .0005 .0014 |
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Si3 .30808 .0139 .0747 .0105 .0109 .0088 .0119 .0033 .0002 -.0024 |
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Si4 .28295 .5810 .0713 .0098 .0100 .0085 .0110 -.0034 .0001 .0018 |
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Si5 .10902 .2496 -.1180 .0084 .0071 .0088 .0095 -.0006 -.0026 -.0001 |
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Si6 .20396 .2806 .4061 .0105 .0101 .0127 .0087 .0021 -.0007 -.0008 |
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O1 .0114 .4873 .1780 .0161 .018 .006 .024 .003 .002 .002 |
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O2 -.0913 .5668 .3204 .0242 .036 .024 .013 .002 .003 -.005 |
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O3 -.1472 .5028 .1422 .0225 .021 .010 .036 -.001 -.012 -.001 |
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O4 -.0905 .2404 .2565 .0141 .018 .003 .021 -.002 .005 -.001 |
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O5 .0351 .0403 .1879 .0117 .012 .007 .017 .000 .002 .005 |
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O6 -.1169 -.0562 .1503 .0185 .017 .015 .023 -.003 -.009 .000 |
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O7 .2227 .0851 .1157 .0202 .021 .024 .015 .008 .000 -.005 |
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O8 .3054 -.2048 .0471 .0137 .011 .008 .022 .002 .002 -.003 |
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O9 .3365 .1214 -.0249 .0155 .020 .012 .014 .003 -.001 .005 |
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O10 .1938 .5557 .1177 .0177 .008 .020 .025 -.003 .000 .000 |
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O11 .0782 .2725 -.0085 .0192 .020 .027 .010 .000 -.002 -.001 |
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O12 .0593 .0836 -.1699 .0147 .014 .018 .012 -.003 -.001 -.004 |
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O13 .1470 .3113 .3123 .0213 .027 .030 .007 .003 .000 .004 |
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O14 .2938 .2023 .3765 .0188 .007 .031 .018 .002 .001 -.001 |
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O15 .2108 .4746 .4667 .0184 .024 .011 .020 -.002 .000 -.001 |
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Barytocalcite |
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Alm K F |
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Arkiv for Mineralogi och Geologi 2 (1960) 399-410 |
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The crystal structure of barytocalcite BaCa(CO3)2 |
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8.15 5.22 6.58 90 106.13 90 P2_1 |
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atom x y z |
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Ba .142 .250 .283 |
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Ca .383 .734 .800 |
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C1 .083 .205 .770 |
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C2 .358 .740 .299 |
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O1 .012 .150 .893 |
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O2 .105 .444 .697 |
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O3 .133 .020 .639 |
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O4 .287 .680 .422 |
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O5 .379 .974 .226 |
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O6 .407 .550 .168 |
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Cu(HCOO)2*4H2O |
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Okada K, Kay M I, Cromer D T, Almodovar I |
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Journal of Chemical Physics 44 (1966) 1648-1653 |
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Crystal structure by neutron diffraction and the antiferroelectric phase |
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transition in copper formate tetrahydrate |
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8.15 8.18 6.35 90 101.083 90 P2_1/a |
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atom x y z occ Biso |
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Cu 0 0 0 1.02 |
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C .237 .269 .024 1.04 |
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OF1 .205 -.092 -.080 1.27 |
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OF2 .116 .213 .088 1.34 |
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Ow1 .430 .401 .641 1.94 |
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Ow2 .089 .357 .482 2.59 |
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HF .207 .692 .071 4.2 |
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H1 .311 .385 .592 .75 3.3 |
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H2 .481 .296 .592 .75 3.6 |
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H3 .473 .462 .518 .5 3.9 |
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H4 .084 .320 .339 3.7 |
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H5 .029 .475 .480 .5 4.7 |
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H6 .195 .431 .585 .25 3.7 |
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H7 .040 .269 .533 .25 0.9 |
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