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Strontioginorite |
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Konnert J A, Clark J R, Christ C L |
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American Mineralogist 55 (1970) 1911-1931 |
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Crystal structure of strontioginorite, (Sr,Ca)2B14O20(OH)6.5H2O |
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12.817 14.448 12.783 90 101.42 90 P2_1/a |
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atom x y z Biso B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
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Sr .6178 .1711 .7364 .00265 .00120 .00201 .00008 .00122 .00013 |
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Ca .1264 .2187 .2463 .0015 .0007 .0013 -.0002 .0008 .0000 |
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B1 .3903 .2010 -.1236 .7 |
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B2 .4334 .3031 .0504 1.0 |
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B3 .2622 .1961 .0125 .8 |
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B4 .5752 .2551 -.0426 .7 |
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B5 .3410 .2573 .1920 .8 |
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B6 .3046 .0571 -.0796 1.1 |
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B7 .3902 .3189 .3781 .7 |
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B8 .4223 .2021 .5384 .9 |
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B9 .2549 .3110 .5049 .8 |
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B10 .5704 .2546 .4567 .8 |
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B11 .3364 .2530 .6868 .5 |
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B12 .2922 .4571 .4152 .8 |
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B13 .4099 .0668 .4092 .9 |
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B14 .5247 .0623 .2736 .9 |
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O1 .3667 .2306 -.0165 .6 |
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O2 .4324 .2890 .1635 1.0 |
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O3 .2627 .2156 .1239 1.0 |
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O4 .2574 .0967 -.0046 1.2 |
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O5 .3645 .1038 -.1369 1.1 |
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O6 .5032 .2121 -.1213 1.0 |
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O7 .5443 .2942 .0439 1.2 |
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OH8 .2923 -.0375 -.1003 2.1 |
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OH9 .3876 .3922 .0146 1.7 |
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O10 .1774 .2449 -.0557 1.2 |
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O11 .3221 .2682 .2933 .9 |
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O12 .3628 .2839 .4816 .5 |
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O13 .4122 .2040 .6507 .9 |
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O14 .2589 .3007 .6183 .9 |
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O15 .2349 .4071 .4757 .9 |
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O16 .3680 .4175 .3694 1.0 |
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O17 .5030 .3049 .3809 .8 |
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O18 .5358 .2136 .5399 .9 |
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OH19 .2707 .5488 .3972 1.9 |
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O20 .3810 .1160 .4898 1.0 |
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OH21 .3730 -.0219 .3899 1.5 |
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O22 .4742 .1041 .3465 1.3 |
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OH23 .5046 -.0264 .2415 1.8 |
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OH24 .5952 .1170 .2329 1.5 |
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O25 .1729 .2518 .4419 .9 |
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O26 .3285 .2568 .7919 1.0 |
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Wat1 .1096 .1489 .7207 2.3 |
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Wat2 .1537 .0614 .2715 2.6 |
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Wat3 .2367 .4502 .8493 2.1 |
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Wat4 .0167 .0384 .8661 2.8 |
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Wat5 .0509 -.0246 .4008 2.8 |
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Picropharmacolite |
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Catti M, Ferraris G, Ivaldi G |
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American Mineralogist 66 (1981) 385-391 |
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The crystal structure of picropharmacolite, Ca4Mg(HAsO4)2(AsO4)2*11H2O |
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13.547 13.500 6.710 99.85 96.41 91.60 P-1 |
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atom x y z Biso B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
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As1 .4780 .1321 .2007 .002765 .000850 .003481 -.000700 -.000566 -.001147 |
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As2 .3966 .4164 .0624 .002074 .001133 .005801 .000420 -.000850 -.000573 |
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As3 .7177 .2856 .5546 .001936 .000991 .004061 -.000280 .000283 -.001433 |
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As4 .8093 .0155 .7877 .003180 .001416 .005221 -.000140 -.000566 -.001433 |
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Ca1 .6347 .3305 .0702 .004010 .000425 .005221 -.000420 -.001133 -.001147 |
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Ca2 .4987 .3725 .5677 .004010 .000567 .004641 -.000560 .000283 -.000573 |
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Ca3 .5733 .0881 .7256 .002489 .001416 .007541 -.000700 -.000566 -.001433 |
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Ca4 .6965 .0195 .2559 .003318 .000850 .006381 -.000700 .001699 -.000287 |
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Mg .8739 .1952 .2149 .002489 .001133 .004061 .000420 -.001416 .000287 |
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O1 .427 .229 .336 1.3 |
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O2 .394 .050 .060 1.7 |
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O3 .559 .171 .065 2.1 |
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O4 .540 .066 .360 1.8 |
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OH5 .310 .321 .091 2.3 |
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O6 .334 .499 -.033 1.8 |
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O7 .463 .457 .285 1.6 |
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O8 .472 .358 -.096 1.2 |
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O9 .637 .253 .713 0.6 |
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O10 .658 .367 .430 2.1 |
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O11 .822 .338 .708 1.7 |
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O12 .752 .192 .381 0.6 |
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O13 .919 .045 .727 2.3 |
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O14 .784 .087 .011 1.8 |
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OH15 .813 -.110 .822 2.4 |
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O16 .713 .021 .608 1.3 |
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Wat1 .818 .325 .087 1.4 |
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Wat2 .319 .412 .573 1.7 |
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Wat3 .400 .152 .686 1.5 |
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Wat4 .814 -.115 .239 2.9 |
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Wat5 .986 .189 .033 3.8 |
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Wat6 .960 .299 .437 2.4 |
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Wat7 .932 .082 .348 3.1 |
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Wat8 .835 .745 .493 2.6 |
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Wat9 .887 .656 .019 2.9 |
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Wat10 .888 .517 .678 2.5 |
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Wat11 .908 .502 .267 2.4 |
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Maricopaite |
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Rouse R C, Peacor D R |
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American Mineralogist 79 (1994) 175-184 |
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Maricopaite, an unusual lead calcium zeolite with an interrupted mordenite-like |
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framework and intrachannel Pb4 tetrahedral clusters |
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19.434 19.702 7.538 90 90 90 Cm2m |
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atom x y z occ Biso |
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Pb1 .0975 .1044 .5 .830 2.25 |
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Pb2 .0977 .8988 0 .245 1.83 |
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Pb3 0 .9662 .2377 .623 2.29 |
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Pb4 0 .0359 .2516 .175 3.4 |
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Si1 .1790 .2907 .2956 .758 1.17 |
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Al1 .1790 .2907 .2956 .242 1.17 |
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Si2 .3211 .2169 .2043 .758 1.38 |
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Al2 .3211 .2169 .2043 .242 1.38 |
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Si3 .2546 .9283 .2076 .758 1.18 |
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Al3 .2546 .9283 .2076 .242 1.18 |
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Si4 .1395 .9238 .5 .758 1.0 |
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Al4 .1395 .9238 .5 .242 1.0 |
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Si5 .1342 .0843 0 .758 1.1 |
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Al5 .1342 .0843 0 .242 1.1 |
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Si6 .2554 .0779 .2885 .758 1.26 |
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Al6 .2554 .0779 .2885 .242 1.26 |
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Si7 .0794 .2311 0 .758 1.6 |
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Al7 .0794 .2311 0 .242 1.6 |
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Si8 .0817 .7763 .5 .758 1.1 |
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Al8 .0817 .7763 .5 .242 1.1 |
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O1 .1861 .9200 .3250 2.9 |
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O2 .0810 .1441 0 2.3 |
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O3 .0932 .9916 .5 3.8 |
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O4 .0862 .8586 .5 1.4 |
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O5 .3443 .2307 0 2.2 |
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O6 .1820 .0864 .1811 1.7 |
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O7 .3134 .1342 .2417 2.3 |
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O8 .1607 .2769 .5 3.5 |
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O9 .0863 .0162 0 2.4 |
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O10 .1865 .3708 .2641 2.0 |
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O11 .2500 .2536 .2506 3.6 |
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O12 .1164 .2604 .1761 3.0 |
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O13 .3832 .2424 .3218 3.3 |
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O14 .2897 .0030 .2460 2.5 |
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O15 .2278 .9219 0 2.5 |
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O16 .2340 .0838 .5 2.0 |
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O17 0 .2530 0 2.5 |
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O18 0 .7557 .5 2.6 |
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Wat19 0 .0828 .3098 .925 2.2 |
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Wat20 0 .231 .5 .95 2.6 |
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Wat21 .085 .561 0 .6 2.6 |
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Wat22 0 .501 .099 .5 2.6 |
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Wat23 .061 .594 .5 .275 2.6 |
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Wat24 .077 .456 .241 .175 2.6 |
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Wat25 .074 .457 .385 .2 2.6 |
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Wat26 .079 .871 0 .575 2.6 |
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Wat27 .070 .151 .5 .175 2.6 |
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Wat28 0 .933 .215 .475 2.6 |
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Stilbite-Ca |
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Cruciani G, Artioli G, Gualtieri A, Stahl K, Hanson J C |
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American Mineralogist 82 (1997) 729-739 |
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Dehydration dynamics of stilbite using synchrotron X-ray powder diffraction |
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Sample: at T = 441 K |
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13.7200 17.6808 17.4461 90 90 90 Amma |
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atom x y z occ Uiso |
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Si1 .1383 .3289 .1327 .76 .036 |
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Al1 .1383 .3289 .1327 .24 .036 |
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Si1p .1372 .2897 .3782 .76 .036 |
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Al1p .1372 .2897 .3782 .24 .036 |
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Si3 .0493 .4084 .2760 .76 .036 |
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Al3 .0493 .4084 .2760 .24 .036 |
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Si4 .1359 .1864 .2336 .76 .036 |
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Al4 .1359 .1864 .2336 .24 .036 |
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Si5 0 .2935 0 .76 .036 |
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Al5 0 .2935 0 .24 .036 |
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Na1 .25 .315 .082 .06 .078 |
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Ca1 .25 .315 .082 .11 .078 |
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Na2 .205 0 .251 .04 .078 |
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Ca2 .205 0 .251 .07 .078 |
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Na4 .25 .5 .1119 .11 .078 |
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Ca4 .25 .5 .1119 .19 .078 |
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Na5 .25 .5 .422 .10 .078 |
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Ca5 .25 .5 .422 .17 .078 |
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O1 .0673 .3468 .0577 .052 |
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O1p .0666 .2668 .4520 .052 |
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O3 .1212 .2417 .1601 .052 |
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O3p .1232 .2143 .3225 .052 |
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O4 .1015 .3888 .1955 .052 |
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O4p .1250 .3740 .3375 .052 |
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O7 .25 .3635 .1153 .052 |
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O7p .25 .2783 .4051 .052 |
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O8 .0652 .1162 .2104 .052 |
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O9 .0672 .5 .2979 .052 |
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O10 .25 .1579 .2265 .052 |
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Wat1 .142 0 .389 .49 .090 |
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Wat2 .0443 0 .5851 .090 |
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Wat3 .107 0 -.052 .58 .090 |
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|
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Woodruffite |
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Post J E, Heaney P J, Cahill C L, Finger L W |
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American Mineralogist 88 (2003) 1697-1702 |
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Woodruffite: A new Mn oxide structure with 3x4 tunnels |
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Sample: at T = 100 K |
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24.765 2.8473 9.559 90 93.77 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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Mn1 .1998 0 .0142 .006 .001 .000 .012 0 .002 0 |
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Mn2 .0920 .5 .0059 .003 .005 .000 .004 0 -.001 0 |
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Mn3 .0094 0 .2356 .940 .004 .004 .000 .008 0 .002 0 |
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Mn4 0 .5 .5 .012 .016 .007 .014 0 .004 0 |
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Zn1 .3026 -.6439 .4823 .330 .066 .017 .171 .017 .004 .012 .006 |
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Zn2 0 0 0 .085 .00 |
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O1 .0645 0 .1117 .004 |
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O2 .2727 0 .0993 .005 .005 .000 .013 0 .003 0 |
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O3 .1766 .5 .1236 .009 .010 .000 .020 0 .008 0 |
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O4 .0288 .5 -.1502 .008 .006 .001 .018 0 .003 0 |
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O5 .0454 .5 .3497 .010 .016 .007 .009 0 -.003 0 |
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O6 .1300 0 -.0820 .004 |
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O7 -.0365 0 .3990 .013 .019 .014 .009 0 .001 0 |
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Wat1 .2388 0 .6170 .24 .086 |
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Wat2 .3454 0 .6155 .840 .048 |
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Wat3 .2619 0 .3867 .64 .075 |
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Wat4 .3622 -.6850 .3499 .48 .063 |
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Mordenite |
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Simoncic P, Armbruster T |
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American Mineralogist 89 (2004) 421-431 |
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Peculiarity and defect structure of the natural and synthetic zeolite mordenite: |
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A single-crystal X-ray study |
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Sample: natural |
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18.096 20.473 7.515 90 90 90 Cmc2_1 |
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atom x y z occ Biso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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K(12MRc) 0 .188 .782 .24 6.7 |
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Ca(8MRc) 0 1/2 1/2 .466 4.89 .056 .065 .065 0 0 -.037 |
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Na1a(12MRc) 0 -.0221 .267 .24 3.4 |
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Na1b(12MRc) 0 -.021 .166 .10 2.4 |
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Na2a(12MRc) 0 .152 .691 .24 7.9 |
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Na2b(12MRc) 0 .130 .536 .11 6.5 |
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SiT1 .30126 .07249 .0419 .814 1.18 .0192 .0154 .0103 .0018 .0018 .0008 |
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SiT1' -.30126 -.07249 -.0419 .814 1.18 .0192 .0154 .0103 .0018 .0018 .0008 |
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SiT2 .30343 .30905 .0457 .814 1.32 .0208 .0172 .0121 .0037 .0012 -.0013 |
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SiT2´ -.30343 -.30905 -.0457 .814 1.32 .0208 .0172 .0121 .0037 .0012 -.0013 |
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SiT3 .08719 .38323 1/4 .814 1.07 .0117 .0158 .0132 -.0017 0 0 |
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SiT4 .08636 .22720 1/4 .814 1.14 .0119 .0162 .0153 .0013 0 0 |
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AlT1 .30126 .07249 .0419 .159 1.18 .0192 .0154 .0103 .0018 .0018 .0008 |
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AlT1' -.30126 -.07249 -.0419 .159 1.18 .0192 .0154 .0103 .0018 .0018 .0008 |
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AlT2 .30343 .30905 .0457 .159 1.32 .0208 .0172 .0121 .0037 .0012 -.0013 |
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AlT2´ -.30343 -.30905 -.0457 .159 1.32 .0208 .0172 .0121 .0037 .0012 -.0013 |
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AlT3 .08719 .38323 1/4 .159 1.07 .0117 .0158 .0132 -.0017 0 0 |
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AlT4 .08636 .22720 1/4 .159 1.14 .0119 .0162 .0153 .0013 0 0 |
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SiT1B .30126 .07249 -.0419 .023 2.37 |
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SiT1B´ -.30126 -.07249 .0419 .023 2.37 |
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SiT2B -.30343 -.30905 .0457 .023 2.37 |
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SiT2B' .30343 .30905 -.0457 .023 2.37 |
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SiT3B .08719 .38323 3/4 .023 2.37 |
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SiT4B .08636 .22720 3/4 .023 2.37 |
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AlT1B .30126 .07249 -.0419 .004 2.37 |
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AlT1B´ -.30126 -.07249 .0419 .004 2.37 |
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AlT2B -.30343 -.30905 .0457 .004 2.37 |
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AlT2B' .30343 .30905 -.0457 .004 2.37 |
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AlT3B .08719 .38323 3/4 .004 2.37 |
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AlT4B .08636 .22720 3/4 .004 2.37 |
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O1 .1239 .4161 .4290 .973 2.83 .030 .055 .023 -.007 -.008 -.006 |
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O1´ -.1239 -.4161 -.4290 .973 2.83 .030 .055 .023 -.007 -.008 -.006 |
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O2 .1228 .1941 .4268 .973 2.91 .032 .051 .028 .000 -.009 .010 |
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O2´ -.1228 -.1941 -.4268 .973 2.91 .032 .051 .028 .000 -.009 .010 |
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O3 .2372 .1227 .9858 .973 3.54 .052 .035 .047 .021 -.006 .005 |
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O3´ -.2372 -.1227 -.9858 .973 3.54 .052 .035 .047 .021 -.006 .005 |
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O4 .0976 .3048 .232 .973 2.7 .036 .019 .048 -.002 .011 .001 |
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O5 .1698 .1949 3/4 .973 3.33 .052 .057 .016 .017 -.020 .008 |
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O6 .1777 .4203 3/4 .973 2.65 .045 .042 .013 -.008 0 0 |
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O7 .2686 0 0 .973 2.42 .033 .021 .038 0 0 -.005 |
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O8a .2401 .2597 .529 .25 1.7 |
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O8b -.2401 -.2597 -.529 .25 1.7 |
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O8b .245 .251 .475 .25 1.7 |
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O8d -.245 -.251 -.475 .25 1.7 |
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O9 0 .4058 1/4 .973 2.13 .015 .030 .036 0 0 -.01 |
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O10 0 .2054 1/4 .973 2.50 .019 .029 .047 0 0 0 |
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O1B .1239 .4161 -.4290 .027 2.37 |
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O1B´ -.1239 -.4161 .4290 .027 2.37 |
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O2B .1228 .1941 -.4268 .027 2.37 |
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O2B´ -.1228 -.1941 .4268 .027 2.37 |
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O3B .2372 .1227 -.9858 .027 2.37 |
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O3B´ -.2372 -.1227 .9858 .027 2.37 |
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O4B .0976 .3048 -.232 .027 2.37 |
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O5B .1698 .1949 1/4 .027 2.37 |
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O6B .1777 .4203 1/4 .027 2.37 |
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O7B .2686 0 1/2 .027 2.37 |
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O9B 0 .4058 3/4 .027 2.37 |
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O10B 0 .2054 3/4 .027 2.37 |
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Wat1(8MRb) 0 .4315 .751 6.9 .050 .080 .133 0 0 -.05 |
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Wat2(12MRc) .369 .492 3/4 .08 4.9 |
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Wat3(12MRc) .3734 .529 .715 .53 6.9 |
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Wat4(12MRc) 0 .071 .064 .80 10.26 |
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Wat5(12MRc) .091 .060 -.168 .23 9.18 |
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Wat6(8MRb) .033 .302 .694 .52 18.2 |
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Wat7(12MRc) .042 .065 .465 .5 11.1 |
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Wat8(12MRc) 0 .093 -.08 .42 11.3 |
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Wat9(12MRc) -.105 .021 -.064 .30 11.4 |
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Wat10(12MRc) .403 .453 .82 .32 19.1 |
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|
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|
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Mordenite |
|
Simoncic P, Armbruster T |
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American Mineralogist 89 (2004) 421-431 |
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Peculiarity and defect structure of the natural and synthetic zeolite mordenite: |
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A single-crystal X-ray study |
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Sample: synthetic |
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18.131 20.507 7.5221 90 90 90 Cmc2_1 |
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atom x y z occ Biso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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Na1(8MRc) .0118 -.5073 .5104 .290 2.3 |
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Na2(12MRc) 0 .008 -.229 .09 3.3 |
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Na3(12MRc) 0 .201 .774 .26 9.87 |
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Na4a(12MRc) 0 .072 .495 .21 9.87 |
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Na4b(12MRc) 0 .080 .019 .23 9.87 |
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SiT1 .30243 .07270 .04241 .847 1.106 .0187 .0126 .0107 .0017 .0017 .0013 |
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AlT1 .30243 .07270 .04241 .121 1.106 .0187 .0126 .0107 .0017 .0017 .0013 |
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SiT1' -.30243 -.07270 -.04241 .847 1.106 .0187 .0126 .0107 .0017 .0017 .0013 |
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AlT1' -.30243 -.07270 -.04241 .121 1.106 .0187 .0126 .0107 .0017 .0017 .0013 |
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SiT2 .30335 .30941 .04531 .847 1.158 .0174 .0149 .0117 .0033 .0007 -.0011 |
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AlT2 .30335 .30941 .04531 .121 1.158 .0174 .0149 .0117 .0033 .0007 -.0011 |
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SiT2' -.30335 -.30941 -.04531 .847 1.158 .0174 .0149 .0117 .0033 .0007 -.0011 |
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AlT2' -.30335 -.30941 -.04531 .121 1.158 .0174 .0149 .0117 .0033 .0007 -.0011 |
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SiT3 .08689 .38261 1/4 .847 .955 .0108 .0132 .0123 -.0016 0 0 |
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AlT3 .08689 .38261 1/4 .121 .955 .0108 .0132 .0123 -.0016 0 0 |
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SiT4 .08638 .22709 1/4 .847 .990 .0102 .0130 .0145 .0012 0 0 |
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AlT4 .08638 .22709 1/4 .121 .990 .0102 .0130 .0145 .0012 0 0 |
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SiT1B .30243 .07270 -.04241 .028 2.37 |
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AlT1B .30243 .07270 -.04241 .004 2.37 |
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SiT1B' -.30243 -.07270 .04241 .028 2.37 |
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AlT1B' -.30243 -.07270 .04241 .004 2.37 |
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SiT2B -.30335 -.30941 .04531 .028 2.37 |
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AlT2B -.30335 -.30941 .04531 .004 2.37 |
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SiT2B' .30335 .30941 -.04531 .028 2.37 |
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AlT2B' .30335 .30941 -.04531 .004 2.37 |
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SiT3B .08689 .38261 3/4 .028 2.37 |
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AlT3B .08689 .38261 3/4 .004 2.37 |
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SiT4B .08638 .22709 3/4 .028 2.37 |
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AlT4B .08638 .22709 3/4 .004 2.37 |
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O1 .12280 .41515 .4284 .968 2.82 .0305 .0523 .0242 -.0086 -.0094 -.0072 |
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O1' -.12280 -.41515 -.4284 .968 2.82 .0305 .0523 .0242 -.0086 -.0094 -.0072 |
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O2 .12248 .19422 .4266 .968 2.54 .0282 .0432 .0252 -.0023 -.0093 .0087 |
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O2' -.12248 -.19422 -.4266 .968 2.54 .0282 .0432 .0252 -.0023 -.0093 .0087 |
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O3 -.23715 -.12207 -.9887 .968 3.44 .0502 .0332 .0472 .0229 -.0072 .0063 |
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O3' .23715 .12207 .9887 .968 3.44 .0502 .0332 .0472 .0229 -.0072 .0063 |
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O4 .0983 .30462 .248 .968 3.29 .035 .0146 .076 .0030 .021 .017 |
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O5 .1700 .1937 3/4 .968 3.17 .044 .061 .0150 .019 -.016 -.017 |
|
O6 .1750 .4205 3/4 .968 2.46 .040 .041 .0118 -.0071 .000 .000 |
|
O7 .2708 0 0 .968 2.39 .0333 .0193 .0382 0 0 -.0061 |
|
O8a .2401 .2602 .532 .25 1.66 |
|
O8b -.2401 -.2602 -.532 .25 1.66 |
|
O8c .2446 .2521 .480 .25 1.66 |
|
O8d -.2446 -.2521 -.480 .25 1.66 |
|
O9 0 .4034 1/4 .968 2.24 .0149 .033 .038 0 0 .019 |
|
O10 0 .2069 1/4 .968 2.24 .0127 .031 .042 0 0 .000 |
|
O1B .12280 .41515 -.4284 .032 2.37 |
|
O1B' -.12280 -.41515 .4284 .032 2.37 |
|
O2B .12248 .19422 -.4266 .032 2.37 |
|
O2B' -.12248 -.19422 .4266 .032 2.37 |
|
O3B -.23715 -.12207 .9887 .032 2.37 |
|
O3B' .23715 .12207 -.9887 .032 2.37 |
|
O4B .0983 .30462 -.248 .032 2.37 |
|
O5B .1700 .1937 1/4 .032 2.37 |
|
O6B .1750 .4205 1/4 .032 2.37 |
|
O7B .2708 0 1/2 .032 2.37 |
|
O9B 0 .4034 3/4 .032 2.37 |
|
O10B 0 .2069 3/4 .032 2.37 |
|
Wat1(8MRb) 0 .4344 .754 6.2 .062 .097 .078 0 0 -.042 |
|
Wat2(12MRc) .128 -.0151 .222 .31 7.90 |
|
Wat3(12MRc) 1/2 .332 .269 .40 7.90 |
|
Wat4(12MRc) .111 -.019 .018 .22 7.90 |
|
Wat5(12MRc) .103 -.040 .354 .27 7.90 |
|
Wat6(8MRb) 1/2 .223 .302 .32 7.90 |
|
Wat7(12MRc) 1/2 .383 .379 .22 7.90 |
|
Wat8(8MRb) .455 .190 .195 .24 7.90 |
|
Wat9(12MRc) 1/2 .321 .128 .20 7.90 |
|
Wat10(12MRc) 1/2 .447 -.205 .18 7.90 |
|
Wat11(12MRc) 1/2 .388 .017 .46 7.90 |
|
|
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|
| |
|
Lemmleinite-Ba |
| |
Armbruster T, Krivovichev S V, Weber T, Gnos E, Organova N N, Yakovenchuk V N |
|
American Mineralogist 89 (2004) 1655-1666 |
|
Origin of diffuse superstructure reflections in labuntsovite-group minerals |
|
Note: Predicted ordered structure |
|
Locality: Khibiny alkaline complex, Kola peninsula, Russia |
|
14.2446 13.7884 15.5 90 116.709 90 I2/m |
|
atom x y z |
|
Ti1 .25 .25 .5 |
|
Ti2 0 .226788 .5 |
|
Ti2' .5 .273212 .5 |
|
Si1 .20840 -.11019 .65220 |
|
Si1' .70840 .61019 .65220 |
|
Si2 .17900 .38890 .62450 |
|
Si2' .32100 .11110 .37550 |
|
O1 -.08239 .11602 .41232 |
|
O1' .58239 .61602 .58768 |
|
O2 .60118 .27703 .44901 |
|
OH2' .10118 .22297 .44901 |
|
O3 -.07959 .31889 .40100 |
|
O3' .42041 .18111 .40100 |
|
O4 .23360 .37578 .55420 |
|
O4' .26640 .12422 .44580 |
|
O5 .13378 .5 .61440 |
|
O5' .36622 0 .38560 |
|
O6 .26770 .37210 .73589 |
|
O6' .23230 .12790 .26411 |
|
O7 .24768 0 .64336 |
|
O7' .74768 .5 .64336 |
|
O8 .77440 .68389 .62020 |
|
O8' .27440 -.18389 .62020 |
|
Ba(C) .08710 0 .42120 |
|
WatC .39088 .5 .57539 |
|
Mn(D) .5 .5 .5 |
|
K(B) .42070 0 .60219 |
|
K´(B) -.0793 .5 .60219 |
|
Na(A) .41340 -.26291 .75580 |
|
Wat1 .02540 .11281 .25149 |
|
Wat2 .52682 -.14701 .74534 |
|
|
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|
| |
|
Lemmleinite-Ba |
| |
Armbruster T, Krivovichev S V, Weber T, Gnos E, Organova N N, Yakovenchuk V N |
|
American Mineralogist 89 (2004) 1655-1666 |
|
Origin of diffuse superstructure reflections in labuntsovite-group minerals |
|
Note: Predicted ordered structure |
|
Locality: Khibiny alkaline complex, Kola peninsula, Russia |
|
14.2446 13.7884 15.5 90 116.709 90 C2/m |
|
atom x y z |
|
Ti1 .75 .75 0 |
|
Ti1' .25 .25 .5 |
|
Ti2 0 .27320 .5 |
|
Ti2' 0 .27320 0 |
|
Si1 .20840 .38980 .65220 |
|
Si1' .20840 .38980 .15220 |
|
Si2 .32100 .38890 .37550 |
|
Si2' .17900 .11110 .12450 |
|
O1 -.08239 .61598 .41230 |
|
O1' .08239 .38402 .08770 |
|
O2 .10121 .27701 .44901 |
|
OH2' .10121 .27701 -.05099 |
|
O3 .07962 .18111 .59901 |
|
O3' .07962 .18111 .09901 |
|
O4 .26638 .37582 .44584 |
|
O4' .23362 .12418 .05416 |
|
O5 .36622 .5 .38558 |
|
O5' -.36622 .5 .11442 |
|
O6 -.23230 .62790 .23588 |
|
O6' .23230 .37210 .26412 |
|
O7 .24773 .5 .64340 |
|
O7' .24773 .5 .14340 |
|
O8 .22561 .183890 .37978 |
|
O8' -.22561 .816110 .12022 |
|
Ba(C) .08710 .5 .42120 |
|
Mn(D) 0 .5 0 |
|
Wat(C) -.10908 .5 .07544 |
|
K(B) .42070 .5 .60220 |
|
K’(B) .57930 .5 .89780 |
|
Na(A) .08660 .26290 .24419 |
|
Wat1 -.02538 .61278 .24854 |
|
Wat2 .02678 .14705 .74534 |
|
|
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View JMOL 3-D Structure
|
| |
|
Meurigite-K |
| |
Kampf A R, Pluth J J, Chen Y S |
|
American Mineralogist 92 (2007) 1518-1524 |
|
The crystal structure of meurigite |
|
Locality: Santa Rita mine, Grant County, New Mexico |
|
29.018 5.1892 19.695 90 106.987 90 C2/c |
|
atom x y z occ Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
K1 .4309 .548 .4743 .264 .096 .087 .150 .041 .052 .001 .009 |
|
K2 .4150 .308 .4687 .198 .061 .076 .069 .031 -.032 .005 .011 |
|
Fe1 .3257 .4157 .6374 .937 .0063 .0070 .0040 .0077 .0006 .0019 -.0001 |
|
Fe2 .3785 .3837 .7894 .938 .0065 .0070 .0043 .0082 -.0003 .0022 .0003 |
|
Fe3 .4504 .1396 .6688 .922 .0058 .0055 .0044 .0071 .0001 .0014 .0000 |
|
Fe4 .2952 .1875 .8794 .929 .0070 .0068 .0055 .0088 -.0008 .0024 .0005 |
|
P1 .3514 .9314 .5494 .927 .0051 .0051 .0037 .0064 -.0004 .0015 -.0011 |
|
P2 .3053 .9043 .7390 .866 .0040 .0045 .0009 .0069 -.0001 .0024 -.0006 |
|
P3 .4459 .8815 .8119 .934 .0058 .0059 .0038 .0076 -.0008 .0019 .0009 |
|
O1 .4041 .9978 .5846 .0141 .008 .017 .016 -.002 .001 -.003 |
|
O2 .3418 .9391 .4688 .0127 .013 .014 .011 -.002 .003 -.001 |
|
O3 .3182 .1243 .5720 .0152 .016 .013 .017 .001 .005 -.006 |
|
O4 .3398 .6584 .5710 .0156 .021 .009 .017 -.002 .006 .004 |
|
O5 .2529 .8770 .6957 .0154 .009 .014 .019 .001 -.001 -.007 |
|
O6 .3117 .9129 .8204 .0146 .021 .007 .018 -.001 .009 .000 |
|
O7 .3269 .1619 .7199 .0118 .015 .008 .012 -.001 .004 .001 |
|
O8 .3347 .6691 .7237 .0105 .012 .009 .011 .001 .004 .001 |
|
O9 .4167 .0966 .8328 .0161 .021 .011 .017 .008 .007 .004 |
|
O10 .4299 .6221 .8344 .0139 .018 .008 .015 -.005 .004 .003 |
|
O11 .4379 .8738 .7312 .0134 .017 .012 .012 -.003 .004 .001 |
|
O12 .5004 .9152 .6473 .0154 .009 .019 .017 .001 .002 -.004 |
|
OH1 .2564 .4681 .6052 .0146 .009 .012 .023 .001 .004 -.005 |
|
OH2 .3991 .3834 .6920 .0110 .011 .008 .013 .001 .002 .001 |
|
OH3 .3444 .4240 .8609 .0110 .013 .007 .014 -.002 .007 .000 |
|
OH4 .5 .3041 .75 .0127 .012 .012 .012 0 .000 0 |
|
Wat1 .2770 .4744 .9450 .0155 .015 .016 .016 .005 .004 -.001 |
|
Wat2 .4636 .4287 .6062 .0251 .037 .016 .019 -.013 .004 .003 |
|
Wat3 .4515 .9870 .4807 .903 .167 .061 .432 .014 -.092 .021 -.030 |
|
Wat4 .5 0 .5 .629 .106 .183 .120 .025 .000 .045 .020 |
|
|
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|
| |
|
Direnzoite |
| |
Galli E, Gualtieri A F |
| |
American Mineralogist 93 (2008) 95-102 |
|
Direnzoite, [NaK6MgCa2(Al13Si47O120)*36H2O], a new zeolite from Massif Central |
|
(France): Description and crystal structure |
|
Locality: Massif Central, France |
|
Note: changed O11(y) sign |
|
7.57887 18.20098 26.15387 90 90 90 *Pmmn |
|
-.25 -.25 0 |
|
atom x y z occ Uiso |
|
Na .25 .25 .27888 .47 .026 |
|
K1 0 0 0 .62 .109 |
|
K2 .25 .75 .44103 .58 .093 |
|
K3 .25 .10243 .72780 .59 .116 |
|
Mg .25 .25 .09106 .72 .035 |
|
Ca .10841 .65747 .31287 .28 .100 |
|
AlT1 -.25 .15917 -.00519 .3493 .017 |
|
SiT1 -.25 .15917 -.00519 .6507 .017 |
|
AlT2 -.25 .07632 .10297 .3287 .017 |
|
SiT2 -.25 .07632 .10297 .6713 .017 |
|
AlT3 -.25 .15851 .21054 .3219 .017 |
|
SiT3 -.25 .15851 .21054 .6781 .017 |
|
AlT4 .04716 .16887 -.09235 .4863 .017 |
|
SiT4 .04716 .16887 -.09235 .5137 .017 |
|
AlT5 .05351 -.02727 .14743 .3493 .017 |
|
SiT5 .05351 -.02727 .14743 .6507 .017 |
|
AlT6 .04478 .05500 .24977 .3972 .017 |
|
SiT6 .04478 .05500 .24977 .6028 .017 |
|
AlT7 .25 .16917 .40021 .0479 .017 |
|
SiT7 .25 .16917 .40021 .9521 .017 |
|
AlT8 .25 .16590 .52188 .0959 .017 |
|
SiT8 .25 .16590 .52188 .9041 .017 |
|
AlT9 -.04543 .05520 .36417 .1027 .017 |
|
SiT9 -.04543 .05520 .36417 .8973 .017 |
|
AlT10 .04706 -.05395 .45362 .0068 .017 |
|
SiT10 .04706 -.05395 .45362 .9932 .017 |
|
O1 -.25 .25 .01306 .014 |
|
O2 -.25 .10969 .04540 .014 |
|
O3 -.25 .14311 .14804 .014 |
|
O4 -.25 .25 .21987 .014 |
|
O5 -.08536 .14050 -.04385 .014 |
|
O6 -.08090 .02192 .11231 .014 |
|
O7 -.06629 .13244 .23690 .014 |
|
O8 -.01703 .25 -.11638 .014 |
|
O9 -.02128 -.00640 .20486 .014 |
|
O10 .25 .15049 -.07257 .014 |
|
O11 .25 .00061 .12986 .014 |
|
O12 .25 .07925 .24525 .014 |
|
O13 .00266 .11603 -.14215 .014 |
|
O14 -.01502 .02533 .30641 .014 |
|
O15 .25 .25 .37502 .014 |
|
O16 .25 .25 .54114 .014 |
|
O17 .25 .15537 .46062 .014 |
|
O18 .09305 .12202 .37500 .014 |
|
O19 .07556 .12495 .54309 .014 |
|
O20 .01799 -.01390 .39874 .014 |
|
O21 0 0 .5 .014 |
|
O22 -.25 .05489 .37670 .014 |
|
O23 -.25 .07432 .54272 .014 |
|
Wat1 -.01826 .25 .10661 .86 .023 |
|
Wat2 .25 .11005 .02455 .99 .096 |
|
Wat3 .49895 .25 .30815 .023 |
|
Wat4 -.04389 .75 .36633 .113 |
|
Wat5 .25 .14169 .12275 .97 .050 |
|
Wat6 .75 .25 .45418 .52 .117 |
|
Wat7 .25 .25 .18582 .75 .038 |
|
Wat8 .25 .25 .00702 .136 |
|
Wat9 .50220 .75 .22445 .102 |
|
Wat10 .75 .65040 .33093 .40 .157 |
|
Wat11 .75 .25 .35258 .088 |
|
Wat12 .75 -.18101 .24579 .40 .149 |
|
Wat13 .25 .75 .2856 .050 |
|
Wat14 .25 .6556 .2231 .43 .025 |
|
|
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|
| |
|
Barrerite |
|
Ori S, Mazzucato E, Vezzalini G |
| |
American Mineralogist 94 (2009) 64-73 |
|
Dehydration dynamics of barrerite: An in situ synchrotron XRPD study |
|
Locality: Kuiu Island, Alaska |
|
Note: BAR-A, T = 339 K |
|
13.6336 18.2056 17.8445 90 90 90 Amma |
|
atom x y z occ Uiso |
|
NaC1 .25 0 .045 .135 .071 |
|
KC1 .25 0 .045 .054 .071 |
|
MgC1 .25 0 .045 .005 .071 |
|
CaC1 .25 0 .045 .034 .071 |
|
NaC1P .25 0 .463 .296 .071 |
|
KC1P .25 0 .463 .119 .071 |
|
MgC1P .25 0 .463 .010 .071 |
|
CaC1P .25 0 .463 .074 .071 |
|
NaC2 .048 .064 .004 .121 .071 |
|
KC2 .048 .064 .004 .049 .071 |
|
MgC2 .048 .064 .004 .004 .071 |
|
CaC2 .048 .064 .004 .030 .071 |
|
NaC2P .100 .078 .431 .193 .071 |
|
KC2P .100 .078 .431 .078 .071 |
|
MgC2P .100 .078 .431 .007 .071 |
|
CaC2P .100 .078 .431 .048 .071 |
|
NaC3 .193 0 .289 .147 .071 |
|
KC3 .193 0 .289 .058 .071 |
|
MgC3 .193 0 .289 .005 .071 |
|
CaC3 .193 0 .289 .036 .071 |
|
SiT1 .1354 .3066 .1264 .769 .046 |
|
AlT1 .1354 .3066 .1264 .231 .046 |
|
SiT1P .1340 .3092 .3748 .769 .046 |
|
AlT1P .1340 .3092 .3748 .231 .046 |
|
SiT3 .0512 .4112 .2459 .769 .046 |
|
AlT3 .0512 .4112 .2459 .231 .046 |
|
SiT4 .1400 .1845 .2490 .769 .046 |
|
AlT4 .1400 .1845 .2490 .231 .046 |
|
SiT5 0 .2388 0 .769 .046 |
|
AlT5 0 .2388 0 .231 .046 |
|
O1 .0722 .2921 .0486 .054 |
|
O1P .0716 .3181 .4537 .054 |
|
O3 .122 .2308 .1719 .054 |
|
O3P .126 .2363 .3229 .054 |
|
O4 .102 .3825 .1686 .054 |
|
O4P .103 .3753 .3195 .054 |
|
O7 .25 .310 .097 .054 |
|
O7P .25 .3226 .396 .054 |
|
O8 .0657 .1138 .246 .054 |
|
O9 .0525 .5 .240 .054 |
|
O10 .25 .1495 .254 .054 |
|
Wat1P .152 .155 .445 .40 .071 |
|
Wat2 .25 .124 .065 .73 .071 |
|
Wat2P .25 .129 .447 .36 .071 |
|
Wat3 .164 0 .164 .39 .071 |
|
Wat3P .25 0 .336 .40 .071 |
|
Wat4 .211 0 .056 .40 .071 |
|
Wat4P .071 0 .401 .25 .071 |
|
Wat5 .152 .5 .061 .31 .071 |
|
Wat6 .046 .5 -.035 .58 .071 |
|
Wat6P .402 .5 .426 .21 .071 |
|
Wat8 .25 .5 .096 .62 .071 |
|
Wat8P .25 .5 .380 .52 .071 |
|
|
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|
| |
|
Pringleite |
|
Grice J D, Burns P C, Hawthorne F C |
|
The Canadian Mineralogist 32 (1994) 1-14 |
|
Determination of the megastructures of the borate polymorphs pringleite and |
|
ruitenbergite |
|
Note: Cell angles modified by Grice, June 2002 |
|
12.746 13.019 9.693 102.24 102.10 85.61 P1 |
|
atom x y z Uiso |
|
Ca1 0 0 0 .10 |
|
Ca2 .6993 .3050 .8019 .11 |
|
Ca3 .7648 .8770 .3976 .11 |
|
Ca4 .1967 .8075 .7980 .10 |
|
Ca5 .5658 .0705 .1942 .09 |
|
Ca6 .0641 .5644 .1807 .11 |
|
Ca7 .2679 .3822 .3988 .12 |
|
Ca8 .5001 .4987 .9941 .11 |
|
Ca9 .5350 .8586 .7293 .18 |
|
B1 .0048 .7343 .4952 .10 |
|
B2 .9152 .8006 .1347 .09 |
|
B3 .2860 .0339 .0667 .09 |
|
B4 .5141 .7989 .1497 .07 |
|
B5 .7864 .5297 .0606 .08 |
|
B6 .3571 .5832 .6933 .10 |
|
B7 .2613 .6437 .0342 .08 |
|
B8 .8506 .0764 .6984 .11 |
|
B9 .5026 .2331 .4974 .14 |
|
B10 .7683 .1483 .0546 .09 |
|
B11 .0154 .2947 .1535 .15 |
|
B12 .4141 .2996 .1322 .11 |
|
B13 .4174 .9043 .9719 .11 |
|
B14 .9042 .2068 .9322 .11 |
|
B15 .0802 .7379 .0132 .06 |
|
B16 .3634 .1774 .2743 .11 |
|
B17 .8665 .6733 .2718 .12 |
|
B18 .6805 .1324 .5243 .14 |
|
B19 .8234 .9799 .1643 .11 |
|
B20 .3177 .4768 .1459 .11 |
|
B21 .9207 .3997 .9744 .09 |
|
B22 .4043 .7087 .9286 .09 |
|
B23 .5859 .2403 .0278 .17 |
|
B24 .4526 .4052 .6680 .14 |
|
B25 .1905 .6433 .5156 .10 |
|
B26 .9403 .8947 .6733 .07 |
|
O1 .9724 .6688 .3661 .11 |
|
O2 .9372 .8130 .5430 .11 |
|
O3 .1082 .7206 .5661 .14 |
|
O4 .9923 .7301 .0886 .13 |
|
O5 .8964 .8968 .0993 .12 |
|
O6 .8519 .7717 .2174 .13 |
|
O7 .3668 .0842 .1601 .14 |
|
O8 .4959 .2323 .0971 .13 |
|
O9 .3066 .9416 .9764 .14 |
|
O10 .4887 .7066 .0574 .13 |
|
O11 .3512 .2744 .2190 .11 |
|
O12 .4809 .8948 .1174 .10 |
|
O13 .8061 .4405 .9710 .11 |
|
O14 .8683 .5824 .1562 .11 |
|
O15 .4121 .8049 .8712 .08 |
|
O16 .2749 .6496 .6442 .13 |
|
O17 .3803 .4882 .6107 .10 |
|
O18 .4229 .6133 .8244 .09 |
|
O19 .2984 .7109 .9629 .10 |
|
O20 .3262 .5593 .0662 .13 |
|
O21 .1623 .6618 .0656 .10 |
|
O22 .9179 .1077 .8315 .11 |
|
O23 .8677 .9791 .6182 .11 |
|
O24 .7666 .1402 .6551 .13 |
|
O25 .5994 .2087 .5797 .10 |
|
O26 .4685 .1679 .3691 .11 |
|
O27 .4411 .3190 .5408 .14 |
|
O28 .8322 .0659 .0893 .11 |
|
O29 .7986 .2107 .9744 .12 |
|
O30 .6679 .1683 .0902 .13 |
|
O31 .9918 .2011 .0608 .10 |
|
O32 .9130 .2966 .8741 .09 |
|
O33 .9728 .3884 .1240 .14 |
|
O34 .3931 .3931 .0909 .10 |
|
Oh1 .1789 .0684 .0502 .23 |
|
Oh2 .5811 .7988 .2826 .18 |
|
OH3 .4738 .9804 .9255 .15 |
|
OH4 .6818 .5692 .0550 .19 |
|
OH5 .0884 .2956 .2800 .19 |
|
OH6 .0487 .7129 .8545 .15 |
|
Oh7 .1175 .8455 .0338 .12 |
|
OH8 .2751 .1812 .3496 .13 |
|
Oh9 .7747 .6794 .3414 .16 |
|
Oh10 .7143 .1635 .4023 .16 |
|
Oh11 .6439 .0258 .4606 .15 |
|
Oh12 .7128 .9458 .1463 .12 |
|
Oh13 .8641 .0082 .3189 .16 |
|
Oh14 .3584 .5126 .3018 .19 |
|
Oh15 .2079 .4428 .1318 .18 |
|
Oh16 .9837 .4758 .9405 .14 |
|
Oh17 .5631 .2010 .8721 .16 |
|
OH18 .6200 .3492 .0507 .16 |
|
Oh19 .4171 .3774 .7902 .15 |
|
Oh20 .5613 .4350 .7344 .13 |
|
Oh21 .1492 .5356 .4515 .14 |
|
Oh22 .2247 .6680 .3911 .30 |
|
OH23 .8919 .8640 .7823 .15 |
|
Oh24 .0481 .9317 .7473 .16 |
|
Cl1 .2625 .8958 .3347 .36 |
|
Cl2 .6698 .5720 .5622 .33 |
|
Cl3 .9830 .4870 .6205 .38 |
|
Cl4 .3180 .1373 .7214 .45 |
|
OW1 .6974 .8161 .6108 .20 |
|
OW2 .1951 .3378 .5948 .34 |
|
OW3 .0640 .0569 .2731 .30 |
|
OW4 .2580 .9088 .6525 .47 |
|
OW5 .7743 .3614 .6187 .27 |
|
OW6 .6508 .7708 .9021 .26 |
|
OW7 .4626 .7240 .5410 .34 |
|
OW8 .6507 .0049 .7977 .31 |
|
OW9 .4667 .9714 .5591 .30 |
|
OW10 .5476 .5654 .2570 .24 |
|
OW11 .8207 .6516 .8498 .32 |
|
OW12 .7978 .4026 .2941 .54 |
|
OW13 .1485 .2867 .8894 .63 |
|
H1 .1756 .0984 .9947 .30 |
|
H2 -.4104 .7422 .3025 .30 |
|
H7 .1238 .8616 .1142 .30 |
|
H9 -.2226 .6534 .4010 .30 |
|
H10 -.2526 .2086 .4257 .30 |
|
H11 -.3991 .9996 .5130 .30 |
|
H12 .6946 .9133 .0691 .30 |
|
H13 -.1561 .0720 .3616 .30 |
|
H14 .3413 .5801 .3502 .30 |
|
H15 .1852 .3944 .0531 .30 |
|
H16 -.0159 .4716 .8509 .30 |
|
H17 -.4986 .2285 .8229 .30 |
|
H19 .3608 .3638 .7703 .30 |
|
H20 -.4198 .4831 .6951 .30 |
|
H21 .1261 .5147 .5121 .30 |
|
H22 .2721 .6970 .4234 .30 |
|
H24 .0740 .9660 .7111 .30 |
|
HW1 .6928 .7351 .5906 .30 |
|
HW1* -.2591 .8167 .6590 .30 |
|
HW2 .1576 .3375 .6514 .30 |
|
HW3 .0255 .0590 .2779 .30 |
|
HW5 -.1699 .3874 .6123 .30 |
|
HW5* -.2461 .4080 .5482 .30 |
|
HW7 .4957 .6571 .5355 .30 |
|
HW9 .4330 .9688 .5004 .30 |
|
HW10 .5923 .5645 .3039 .30 |
|
HW13 -.0277 .0459 .3289 .30 |
|
HW13* .0938 .2854 .8609 .30 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Na6[(UO2)(MoO4)4] |
| |
Krivovichev S V, Burns P C |
|
The Canadian Mineralogist 39 (2001) 197-206 |
|
Crystal chemistry of uranyl molybdates. III. New structural themes |
|
in Na6[(UO2)2O(MoO4)4], Na6[(UO2)(MoO4)4] and K6[(UO2)2O(MoO4)4] |
|
7.0958 9.566 13.415 73.692 86.621 82.940 P-1 |
|
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 .07313 .81676 .32694 .0138 .0160 .0145 .0117 -.0029 .0001 -.0047 |
|
Mo(1) .52738 .49016 .67448 .0179 .0149 .0202 .0194 .0004 .0002 -.0081 |
|
Mo(2) .23814 .90941 .56699 .0180 .0236 .0170 .0141 .0019 -.0027 -.0066 |
|
Mo(3) -.34364 .98742 .15007 .0186 .0169 .0231 .0146 -.0026 -.0020 -.0029 |
|
Mo(4) -.07375 .37198 .90483 .0217 .0219 .0322 .0151 -.0105 .0032 -.0109 |
|
Na(1) .0239 .5886 .6129 .0338 .022 .031 .057 -.006 .003 -.026 |
|
Na(2) .3959 .2488 .5616 .0270 .023 .037 .021 -.006 .004 -.009 |
|
Na(3) -.2080 .3176 .1605 .0317 .040 .033 .022 -.002 -.007 -.006 |
|
Na(4) -.1878 .9665 -.0725 .0386 .033 .059 .022 -.009 -.001 -.005 |
|
Na(5) -.2730 .7915 .7202 .0403 .028 .051 .056 -.002 -.002 -.039 |
|
Na(6) -.5726 .3404 .9682 .0395 .027 .040 .050 -.013 -.005 -.005 |
|
O(1) .0025 .6443 .4051 .022 .028 .016 .024 -.008 .005 -.009 |
|
O(2) .1169 .0919 .5429 .020 .025 .014 .019 .001 .002 -.006 |
|
O(3) .2681 .8459 .4537 .023 .022 .033 .017 .001 -.003 -.013 |
|
O(4) .1350 .9946 .2517 .023 .033 .018 .019 -.008 .001 -.002 |
|
O(5) -.2430 .8813 .2730 .024 .017 .034 .018 .002 -.004 -.002 |
|
O(6) -.2779 .3982 .9801 .026 .025 .034 .018 -.005 .003 -.006 |
|
O(7) .6918 .6165 .6200 .028 .020 .022 .041 -.003 .002 -.007 |
|
O(8) -.0887 .2449 .8294 .032 .037 .041 .025 -.010 .001 -.021 |
|
O(9) .4437 .5125 .7943 .034 .039 .035 .029 .005 .001 -.013 |
|
O(10) .6305 .3051 .6876 .026 .025 .023 .030 -.002 .002 -.007 |
|
O(11) .1138 .3069 .9905 .034 .031 .043 .034 -.010 -.001 -.019 |
|
O(12) -.0344 .5427 .8164 .044 .057 .050 .027 -.024 .015 -.011 |
|
O(13) -.5086 .1351 .1584 .038 .049 .036 .024 .011 .003 -.005 |
|
O(14) .3398 .5212 .5901 .030 .022 .043 .026 .002 -.003 -.013 |
|
O(15) -.4496 .8769 .0919 .037 .054 .035 .023 -.008 -.017 -.004 |
|
O(16) .1133 .7919 .6647 .032 .057 .019 .019 -.005 .002 -.002 |
|
O(17) -.1589 .0626 .0699 .034 .020 .042 .027 -.007 .000 .013 |
|
O(18) .4636 .9067 .6101 .039 .038 .052 .034 .011 -.020 -.026 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
(NH4)2[(UO2)6(MoO4)7(H2O)2] |
| |
Krivovichev S V, Burns P C |
|
The Canadian Mineralogist 39 (2001) 207-214 |
|
Crystal chemistry of uranyl molybdates. IV. The structures of |
|
M2[(UO2)6(MoO4)7(H2O)2] (M=Cs,NH4) |
|
13.970 10.747 25.607 90 90 90 Pbcm |
|
atom x y z Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
NH4_1 -.395 -1/4 1/2 .042 |
|
NH4_2 -.152 -.778 .3031 .045 |
|
U1 .13485 .09365 1/4 .0204 .0247 .0179 .0184 -.0057 0 0 |
|
U2 -.36907 -.56850 .41631 .0147 .0155 .0114 .0171 .0004 -.0013 .0000 |
|
U3 -.13501 -.05950 .42683 .0167 .0169 .0135 .0195 -.0014 .0002 .0019 |
|
U4 -.39610 -.98456 1/4 .0174 .0229 .0143 .0149 .0010 0 0 |
|
Mo1 -.1714 1/4 1/2 .0169 .0138 .0126 .0244 0 0 .0025 |
|
Mo2 -.39167 -.91311 .40233 .0152 .0178 .0121 .0157 -.0021 .0019 -.0011 |
|
Mo3 -.33638 -.25915 .34638 .0156 .0181 .0122 .0167 .0004 .0019 .0011 |
|
Mo4 .10636 .08069 .40006 .0180 .0161 .0163 .0214 -.0020 .0018 .0028 |
|
O1 -.2701 -.002 1/4 .026 |
|
O2 -.4305 -.7729 .4328 .018 |
|
O3 -.1147 -.0092 .3617 .027 |
|
O4 -.3875 -.5088 .4796 .024 |
|
O5 -.1607 -.1095 .4913 .026 |
|
O6 -.5234 -.970 1/4 .021 |
|
O7 -.3469 -.6274 .3527 .023 |
|
O8 -.2746 -.9381 .4250 .024 |
|
O9 -.1020 .1386 .4657 .021 |
|
O10 -.4055 -.1549 .3082 .028 |
|
O11 .2310 .0522 .4075 .026 |
|
O12 -.3815 -.8961 .3348 .028 |
|
O13 .0784 .2388 .4112 .032 |
|
O14 -.2714 -.1762 .3942 .021 |
|
O15 -.2546 -.3295 .3041 .031 |
|
O16 -.4624 -.0465 .4148 .016 |
|
O17 -.4096 -.3715 .3784 .023 |
|
O18 -.2437 .1767 .5474 .030 |
|
Wat19 -.030 -.002 1/4 .042 |
|
O20 .0339 -.0267 .4336 .019 |
|
Wat21 -.3751 -.750 1/4 .028 |
|
O22 .0805 .0531 .3344 .041 |
|
O23 .078 .241 1/4 .044 |
|
O24 .190 -.055 1/4 .038 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Uranopilite |
|
Burns P C |
|
The Canadian Mineralogist 39 (2001) 1139-1146 |
|
A new uranyl sulfate chain in the structure of uranopilite |
|
8.896 14.029 14.339 96.610 98.472 99.802 P-1 |
|
atom x y z Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
U(1) .4048 .29632 .17773 .0208 .0147 .0216 .0292 .0078 .0060 .0067 |
|
U(2) .0749 .08489 .23090 .0212 .0149 .0231 .0276 .0065 .0039 .0069 |
|
U(3) .4729 .02304 .31677 .0208 .0143 .0227 .0271 .0055 .0053 .0057 |
|
U(4) .4121 .56611 .17472 .0216 .0163 .0201 .0294 .0047 .0047 .0050 |
|
U(5) .0512 .40617 .22362 .0212 .0142 .0228 .0280 .0052 .0053 .0049 |
|
U(6) .0993 -.15307 .32936 .0224 .0180 .0225 .0272 .0033 .0043 .0063 |
|
S(1) .7523 .2046 .2428 .024 .011 .030 .034 .006 .001 .011 |
|
O(1) .450 .331 .310 .024 |
|
O(2) .365 .263 .053 .024 |
|
O(3) .119 .150 .353 .035 |
|
O(4) .029 .025 .109 .027 |
|
O(5) .456 .084 .433 .051 |
|
O(6) .509 -.037 .207 .035 |
|
O(7) .474 .578 .301 .031 |
|
O(8) .357 .561 .048 .027 |
|
O(9) -.059 .386 .112 .034 |
|
O(10) .150 .432 .346 .032 |
|
O(11) .115 -.105 .450 .036 |
|
O(12) .068 -.218 .212 .052 |
|
O(13) .662 .171 .318 .022 |
|
O(14) .641 .234 .168 .022 |
|
O(15) .273 .421 .169 .024 |
|
O(16) .219 -.023 .285 .031 |
|
O(17) .875 .294 .286 .042 |
|
O(18) .820 .126 .203 .031 |
|
OH(19) .121 .242 .181 .029 |
|
OH(20) .577 .446 .154 .021 |
|
OH(21) -.085 -.052 .275 .025 |
|
OH(22) .349 .131 .208 .025 |
|
OH(23) .378 -.138 .354 .024 |
|
OH(24) .154 .571 .209 .024 |
|
Wat(25) .675 .658 .162 .034 |
|
Wat(26) .415 .738 .199 .027 |
|
Wat(27) -.153 -.253 .342 .037 |
|
Wat(28) .716 -.019 .390 .027 |
|
Wat(29) -.147 .497 .273 .032 |
|
Wat(30) .153 -.313 .380 .051 |
|
Wat(31) -.300 -.153 .127 .036 |
|
Wat(32) .340 .012 .024 .067 |
|
Wat(33) -.001 -.194 .014 .055 |
|
Wat(34) .889 .598 .064 .068 |
|
Wat(35) .310 .802 .029 .052 |
|
Wat(36) .386 -.324 .507 .12 |
|
Wat(37) -.293 -.284 .488 .11 |
|
Wat(38) .098 .443 .543 .11 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Strontioginorite |
|
Grice J D |
|
The Canadian Mineralogist 43 (2005) 1019-1026 |
|
Strontioginorite: crystal-structure analysis and hydrogen bonding |
|
Sample: Penobsquis, Kings County, New Brunswick, Canada |
|
12.8171 14.4576 12.8008 90 101.327 90 P2_1/a |
|
atom x y z Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
Sr .61773 .17104 .73631 .01266 .01255 .01385 .01270 .00081 .00518 .00090 |
|
Ca .12691 .21922 .24657 .01271 .0116 .0145 .012 .00047 .00323 -.00020 |
|
B1 .3906 .2019 -.1234 .0116 .0103 .0156 .0097 -.0007 .0034 -.0020 |
|
B2 .4329 .3028 .0508 .0122 .0108 .0158 .0106 -.0015 .0033 -.0014 |
|
B3 .2632 .1964 .0125 .012 .0099 .0156 .0102 -.0011 .0034 -.0016 |
|
B4 .5752 .2547 -.0426 .0134 .0113 .0177 .0116 -.0002 .0028 -.0001 |
|
B5 .3425 .2579 .1940 .0128 .0117 .0161 .0110 .0007 .0030 -.0004 |
|
B6 .3041 .0563 -.0793 .0176 .0180 .0169 .0196 -.0018 .0080 -.0030 |
|
B7 .3909 .3198 .3790 .0110 .0103 .0136 .0092 .0005 .0027 .0003 |
|
B8 .4231 .2027 .5392 .0112 .0108 .0127 .0107 .0000 .0035 -.0002 |
|
B9 .2553 .3107 .5049 .0108 .0091 .0134 .0106 .0004 .0032 -.0002 |
|
B10 .5702 .2545 .4567 .0113 .0100 .0128 .0114 -.0002 .0024 -.0013 |
|
B11 .3357 .2527 .6870 .0116 .0100 .0142 .0108 -.0013 .0027 -.0006 |
|
B12 .2918 .4570 .4154 .0154 .0162 .0146 .0168 .0013 .0063 .0019 |
|
B13 .4098 .0662 .4099 .0143 .0162 .0130 .0148 .0006 .0054 -.0007 |
|
B14 .5245 .0623 .2736 .0159 .0171 .0148 .0172 .0004 .0068 -.0011 |
|
O1 .36670 .23073 -.01619 .0112 .0094 .0149 .0096 -.0016 .0031 -.0021 |
|
O2 .43256 .28843 .16350 .0165 .0130 .0273 .0098 -.0054 .0037 -.0028 |
|
O3 .26259 .21563 .12386 .0150 .0128 .0258 .0102 -.0040 .0044 -.0036 |
|
O4 .25822 .09641 -.00390 .0189 .0224 .0153 .0228 -.0039 .0134 -.0040 |
|
O5 .36394 .10376 -.13751 .0170 .0211 .0150 .0176 -.0033 .0106 -.0038 |
|
O6 .50382 .21244 -.12115 .0149 .0096 .0231 .0125 -.0018 .0034 -.0036 |
|
O7 .54432 .29426 .04367 .0170 .0105 .0266 .0150 -.0032 .0050 -.0070 |
|
Oh8 .2939 -.03712 -.1001 .0324 .0475 .0165 .0433 -.0104 .0331 -.0097 |
|
Oh9 .38786 .39242 .01462 .0226 .0253 .0149 .0249 .0014 -.0014 -.0012 |
|
O10 .17728 .24475 -.05638 .0171 .0098 .0282 .0138 .0014 .0036 .0043 |
|
O11 .32221 .26825 .29316 .0140 .0111 .0217 .0097 -.0021 .0030 -.0025 |
|
O12 .36268 .28403 .48183 .0102 .0085 .0131 .0096 .0010 .0032 .0011 |
|
O13 .41210 .20398 .65046 .0129 .0138 .0155 .0104 .0024 .0050 .0013 |
|
O14 .25872 .30099 .61876 .0136 .0118 .0201 .0096 .0029 .0034 .0012 |
|
O15 .23477 .40711 .47531 .0144 .0141 .0130 .0179 .0022 .0074 .0017 |
|
O16 .36793 .41761 .36912 .0157 .0170 .0138 .0182 .0033 .0084 .0033 |
|
O17 .50387 .30540 .38105 .0124 .0090 .0165 .0120 .0007 .0030 .0019 |
|
O18 .53563 .21339 .53912 .0127 .0098 .0165 .0124 .0010 .0038 .0024 |
|
Oh19 .2709 .5492 .3968 .0285 .0353 .0153 .0426 .0088 .0265 .0092 |
|
O20 .38137 .11539 .49021 .0149 .0161 .0139 .0165 -.0021 .0074 -.0028 |
|
Oh21 .37338 -.02187 .38927 .0218 .0314 .0154 .0231 -.0072 .0165 -.0053 |
|
O22 .47503 .10394 .34641 .0192 .0254 .0137 .0226 -.0034 .0152 -.0036 |
|
Oh23 .5035 -.02604 .2416 .0270 .0324 .0156 .0407 -.0065 .0260 -.0095 |
|
Oh24 .59516 .11733 .23334 .0220 .0278 .0168 .0264 -.0056 .0179 -.0045 |
|
O25 .17299 .25171 .44172 .0130 .0093 .0169 .0133 -.0014 .0035 -.0022 |
|
O26 .32821 .25721 .79196 .0149 .0141 .0218 .0095 .0035 .0037 .0008 |
|
Ow27 .1091 .1503 .7210 .0305 .0364 .0248 .0320 .0029 .0110 -.0023 |
|
Ow28 .1546 .0621 .2712 .0355 .0446 .0242 .0431 .0096 .0218 .0065 |
|
Ow29 .2366 .45021 .84915 .0266 .0282 .0267 .0231 .0037 .0009 -.0003 |
|
Ow30 .0184 .0384 .8665 .0352 .0398 .0318 .0341 .0028 .0075 .0007 |
|
Ow31 .0519 -.0244 .4009 .0363 .0318 .0352 .0432 .0090 .0107 .0071 |
|
H8 .256 -.059 -.071 .05 |
|
H9 .415 .432 .056 .05 |
|
H19 .230 .565 .430 .05 |
|
H21 .338 -.038 .432 .05 |
|
H23 .551 -.045 .208 .05 |
|
H24 .619 .090 .198 .05 |
|
H27A .088 .148 .685 .05 |
|
H27B .123 .136 .774 .05 |
|
H28A .135 .037 .319 .05 |
|
H28B .208 .024 .262 .05 |
|
H29A .284 .422 .897 .05 |
|
H29B .218 .494 .883 .05 |
|
H30A -.030 .012 .815 .05 |
|
H30B -.025 .065 .908 .05 |
|
H31A .022 -.079 .381 .05 |
|
H31B -.006 .015 .392 .05 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Allochalcoselite |
| |
Krivovichev S V, Filatov S K, Burns P C, Vergasova L P |
|
The Canadian Mineralogist 44 (2006) 507-514 |
|
The crystal structure of allochalcoselite, Cu+Cu2+5PbO2(SeO3)2Cl5, |
|
a mineral with well-defined Cu+ and Cu2+ positions |
|
Locality: fumaroles of the Great Tolbachik fissure eruption, Kamchatka Peninsula, Russia |
|
18.468 6.1475 15.314 90 119.284 90 C2/m |
|
atom x y z Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
Cu1 .98610 .2462 .74348 .0136 .0094 .0166 .0155 -.0019 .0067 -.0042 |
|
Cu2 .93169 0 .5343 .0196 .0094 .0437 .0070 0 .0050 0 |
|
Cu3 .93998 .5 .0455 .0153 .0084 .0296 .0075 0 .0035 0 |
|
Cu4 .64740 0 .8306 .0197 .0145 .0284 .0222 0 .0137 0 |
|
Cu5 .5 0 .5 .0291 .024 .032 .032 0 .015 0 |
|
Cu6 0 0 0 .0427 .064 .038 .042 0 .038 0 |
|
Pb .79657 0 .63877 .0152 .0089 .0217 .0134 0 .0042 0 |
|
Se1 .12845 0 .70903 .0113 .0053 .0192 .0093 0 .0034 0 |
|
Se2 .85671 .5 .79940 .0118 .0071 .0189 .0100 0 .0047 0 |
|
O1 .8829 .7134 .7511 .016 .014 .023 .013 .000 .008 .001 |
|
O2 .0946 .2154 .7468 .022 .016 .027 .028 -.004 .015 -.009 |
|
O3 .9401 .5 .9184 .016 .012 .031 .003 0 .003 0 |
|
O4 .9317 0 .6582 .011 .009 .015 .013 0 .008 0 |
|
O5 .0401 .5 .8211 .012 .002 .024 .005 0 -.001 0 |
|
O6 .0551 0 .5867 .026 .014 .056 .001 0 -.002 0 |
|
Cl1 .6982 0 .0082 .0222 .008 .041 .012 0 .001 0 |
|
Cl2 .5865 0 .4462 .0312 .028 .039 .024 0 .011 0 |
|
Cl3 .7886 0 .4388 .0221 .013 .036 .019 0 .008 0 |
|
Cl4 .7613 0 .8150 .0275 .017 .044 .026 0 .013 0 |
|
Cl5 .0623 0 .9198 .0314 .040 .032 .016 0 .009 0 |
|
|
| Download AMC data (View Text File)
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|
| |
|
Niveolanite |
| |
Pekov I V, Zubkova N V, Chukanov N V, Agakhanov A A, Belakovskiy D I, Horvath L, |
|
Filinchuk Y E, Gobechiya E R, Pushcharovsky D Y, Rabadanov M K |
| |
The Canadian Mineralogist 46 (2008) 1343-1354 |
|
Niveolanite, the first natural beryllium carbonate, a new mineral species from |
|
Mont Saint-Hilaire, Quebec, Canada |
|
Locality: Poudrette quarry, Mont Saint-Hilaire, Quebec, Canada |
|
13.1304 13.1304 5.4189 90 90 90 P4/mcc |
|
atom x y z occ Uiso |
|
Na .41084 .10533 .5 .9 .0283 |
|
Ca .41084 .10533 .5 .09 .0283 |
|
Be .84477 .15523 .25 .0140 |
|
C .6772 .1176 .5 .0176 |
|
O1 .72297 .13374 .7073 .0262 |
|
O2 .58599 .0851 .5 .0307 |
|
O3 .90044 .11618 .5 .08 .0134 |
|
O3H .90044 .11618 .5 .92 .0134 |
|
H .959 .124 .5 .92 .024 |
|
Wat .4249 .2935 .5 .243 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Mordenite |
|
Passaglia E, Artioli G, Gualtieri A, Carnevali R |
| |
European Journal of Mineralogy 7 (1995) 429-438 |
|
Diagenetic mordenite from Ponza, Italy |
|
Locality: Ponza, Italy |
|
18.109 20.485 7.523 90 90 90 Cmcm |
|
atom x y z occ Uiso |
|
KA .000 .508 .077 .33 .030 |
|
NaA .000 .508 .077 .28 .030 |
|
CaF .000 .479 .250 .4 .023 |
|
SiT1 .190 .428 .543 .83 .049 |
|
AlT1 .190 .428 .543 .17 .049 |
|
SiT2 .199 .187 .542 .83 .030 |
|
AlT2 .199 .187 .542 .17 .030 |
|
SiT3 .079 .387 .250 .83 .026 |
|
AlT3 .079 .387 .250 .17 .026 |
|
SiT4 .090 .232 .250 .83 .050 |
|
AlT4 .090 .232 .250 .17 .050 |
|
O1 .128 .390 .428 .031 |
|
O2 .130 .192 .407 .010 |
|
O3 .258 .377 .524 .029 |
|
O4 .101 .311 .250 .038 |
|
O5 .186 .201 .750 .034 |
|
O6 .165 .421 .750 .079 |
|
O7 .223 .500 .500 .017 |
|
O8 .250 .250 .500 .045 |
|
O9 .000 .423 .250 .020 |
|
O10 .000 .235 .250 .045 |
|
Wat1 .000 .021 .250 .46 .045 |
|
Wat2 .300 .253 .032 .55 .045 |
|
Wat3 .500 .447 .000 .63 .045 |
|
Wat4 .478 .082 .250 .53 .045 |
|
Wat5 .408 .531 .250 .98 .045 |
|
|
| Download AMC data (View Text File)
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Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Mordenite |
|
Martucci A, Sacerdoti M, Cruciani G, Dalconi C |
| |
European Journal of Mineralogy 15 (2003) 485-493 |
|
In situ time resolved synchrotron powder diffraction study of mordenite |
|
Sample: T = 25 C |
|
18.120 20.494 7.531 90 90 90 Cmcm |
|
atom x y z occ Uiso |
|
NaA 0 .5 0 .775 .033 |
|
WatA 0 .5 0 .225 .033 |
|
KB 0 .579 .25 .035 .140 |
|
WatB 0 .579 .25 .485 .140 |
|
CaC .444 .215 .25 .118 .150 |
|
MgC .444 .215 .25 .0055 .150 |
|
SrC .444 .215 .25 .0005 .150 |
|
WatD .5 .335 .25 .716 .140 |
|
WatE .627 .481 .25 .952 .110 |
|
CaF .5 .478 .25 .236 .043 |
|
MgF .5 .478 .25 .011 .043 |
|
SrF .5 .478 .25 .001 .043 |
|
WatF .5 .478 .25 .173 .043 |
|
WatG .5 .398 .487 .793 .096 |
|
WatH .111 0 0 .294 .015 |
|
WatJ 0 .060 .064 .610 .098 |
|
SiT1 .303 .072 .037 .8444 .011 |
|
AlT1 .303 .072 .037 .1542 .011 |
|
FeT1 .303 .072 .037 .0006 .011 |
|
SiT2 .305 .311 .046 .8444 .011 |
|
AlT2 .305 .311 .046 .1542 .011 |
|
FeT2 .305 .311 .046 .0006 .011 |
|
SiT3 .088 .388 .25 .8444 .011 |
|
AlT3 .088 .388 .25 .1542 .011 |
|
FeT3 .088 .388 .25 .0006 .011 |
|
SiT4 .085 .229 .25 .8444 .011 |
|
AlT4 .085 .229 .25 .1542 .011 |
|
FeT4 .085 .229 .25 .0006 .011 |
|
O1 .118 .414 .443 .024 |
|
O2 .121 .191 .422 .024 |
|
O3 .231 .117 .990 .024 |
|
O4 .095 .308 .25 .024 |
|
O5 .163 .193 .75 .024 |
|
O6 .179 .422 .75 .024 |
|
O7 .235 .5 .5 .024 |
|
O8 .25 .25 .5 .024 |
|
O9 0 .405 .25 .024 |
|
O10 0 .203 .25 .024 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Mordenite |
|
Martucci A, Sacerdoti M, Cruciani G, Dalconi C |
| |
European Journal of Mineralogy 15 (2003) 485-493 |
|
In situ time resolved synchrotron powder diffraction study of mordenite |
|
Sample: T = 200 C |
|
18.074 20.446 7.531 90 90 90 Cmcm |
|
atom x y z occ Uiso |
|
WatA 0 .5 0 .75 .113 |
|
WatB 0 .569 .154 .449 .136 |
|
CaC' .410 .116 .25 .023 .08 |
|
MgC' .410 .116 .25 .001 .08 |
|
SrC' .410 .116 .25 .0001 .08 |
|
WatC' .410 .116 .25 .096 .08 |
|
CaD' .5 .254 .377 .031 .14 |
|
MgD' .5 .254 .377 .0014 .14 |
|
SrD' .5 .254 .377 .0001 .14 |
|
WatD' .5 .254 .377 .133 .14 |
|
WatE .600 .502 .25 .519 .116 |
|
CaF .5 .407 .25 .3315 .130 |
|
MgF .5 .407 .25 .0031 .130 |
|
SrF .5 .407 .25 .0004 .130 |
|
WatF .5 .407 .25 .141 .130 |
|
WatG .5 .351 .419 .061 .100 |
|
WatG' .5 .351 .419 .061 .100 |
|
WatH .090 0 0 .178 .102 |
|
WatJ 0 .103 .003 .501 .101 |
|
SiT1 .306 .075 .034 .8444 .048 |
|
AlT1 .306 .075 .034 .1542 .048 |
|
FeT1 .306 .075 .034 .0006 .048 |
|
SiT2 .306 .308 .041 .8444 .048 |
|
AlT2 .306 .308 .041 .1542 .048 |
|
FeT2 .306 .308 .041 .0006 .048 |
|
SiT3 .092 .385 .25 .8444 .048 |
|
AlT3 .092 .385 .25 .1542 .048 |
|
FeT3 .092 .385 .25 .0006 .048 |
|
SiT4 .086 .226 .25 .8444 .048 |
|
AlT4 .086 .226 .25 .1542 .048 |
|
FeT4 .086 .226 .25 .0006 .048 |
|
O1 .122 .414 .443 .062 |
|
O2 .124 .187 .416 .062 |
|
O3 .237 .126 .986 .062 |
|
O4 .090 .308 .25 .062 |
|
O5 .158 .201 .75 .062 |
|
O6 .185 .423 .75 .062 |
|
O7 .234 .5 .5 .062 |
|
O8 .25 .25 .5 .062 |
|
O9 0 .400 .25 .062 |
|
O10 0 .203 .25 .062 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Mordenite |
|
Martucci A, Sacerdoti M, Cruciani G, Dalconi C |
| |
European Journal of Mineralogy 15 (2003) 485-493 |
|
In situ time resolved synchrotron powder diffraction study of mordenite |
|
Sample: T = 450 C |
|
18.024 20.386 7.503 90 90 90 Cmcm |
|
atom x y z occ Uiso |
|
WatA 0 .5 0 .72 .107 |
|
WatB 0 .559 .127 .260 .125 |
|
WatC' .441 .125 .25 .131 .151 |
|
WatD' .5 .251 .372 .110 .139 |
|
WatE .586 .523 .25 .146 .166 |
|
WatG .5 .313 .434 .150 .130 |
|
WatG' .5 .313 .434 .150 .130 |
|
WatJ 0 .075 -.024 .314 .182 |
|
SiT1 .299 .073 .035 .8444 .050 |
|
AlT1 .299 .073 .035 .1542 .050 |
|
FeT1 .299 .073 .035 .0006 .050 |
|
SiT2 .308 .306 .038 .8444 .050 |
|
AlT2 .308 .306 .038 .1542 .050 |
|
FeT2 .308 .306 .038 .0006 .050 |
|
SiT3 .088 .387 .25 .8444 .050 |
|
AlT3 .088 .387 .25 .1542 .050 |
|
FeT3 .088 .387 .25 .0006 .050 |
|
SiT4 .087 .227 .25 .8444 .050 |
|
AlT4 .087 .227 .25 .1542 .050 |
|
FeT4 .087 .227 .25 .0006 .050 |
|
O1 .124 .414 .436 .068 |
|
O2 .118 .191 .428 .068 |
|
O3 .236 .125 .980 .068 |
|
O4 .086 .306 .25 .068 |
|
O5 .159 .191 .75 .068 |
|
O6 .177 .417 .75 .068 |
|
O7 .233 .5 .5 .068 |
|
O8 .25 .25 .5 .068 |
|
O9 0 .409 .25 .068 |
|
O10 0 .205 .25 .068 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Mordenite |
|
Martucci A, Sacerdoti M, Cruciani G, Dalconi C |
| |
European Journal of Mineralogy 15 (2003) 485-493 |
|
In situ time resolved synchrotron powder diffraction study of mordenite |
|
Sample: T = 830 C |
|
18.029 20.308 7.493 90 90 90 Cmcm |
|
atom x y z occ Uiso |
|
NaA 0 .5 0 .547 .123 |
|
WatA 0 .5 0 .88 .123 |
|
WatB 0 .559 .125 .104 .090 |
|
WatC' .410 .179 .25 .107 .107 |
|
WatD' .5 .288 .350 .133 .142 |
|
SiT1 .303 .073 .038 .8444 .058 |
|
AlT1 .303 .073 .038 .1542 .058 |
|
FeT1 .303 .073 .038 .0006 .058 |
|
SiT2 .308 .309 .039 .8444 .058 |
|
AlT2 .308 .309 .039 .1542 .058 |
|
FeT2 .308 .309 .039 .0006 .058 |
|
SiT3 .089 .387 .25 .8444 .058 |
|
AlT3 .089 .387 .25 .1542 .058 |
|
FeT3 .089 .387 .25 .0006 .058 |
|
SiT4 .084 .227 .25 .8444 .058 |
|
AlT4 .084 .227 .25 .1542 .058 |
|
FeT4 .084 .227 .25 .0006 .058 |
|
O1 .119 .413 .442 .079 |
|
O2 .120 .197 .429 .079 |
|
O3 .234 .121 .993 .079 |
|
O4 .085 .306 .25 .079 |
|
O5 .158 .197 .75 .079 |
|
O6 .167 .421 .75 .079 |
|
O7 .230 .5 .5 .079 |
|
O8 .25 .25 .5 .079 |
|
O9 0 .411 .25 .079 |
|
O10 0 .194 .25 .079 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Andersonite |
|
Coda A, Della Giusta A, Tazzoli V |
 |
Acta Crystallographica B37 (1981) 1496-1500 |
|
The structure of synthetic andersonite, Na2Ca[UO2(CO3)3].x(H2O) (x~5.6) |
|
Note: anisotropic displacement factors are from ICSD |
|
Note: B(2,2) for C2 changed to reproduce Biso and make positive definite |
|
17.902 17.902 23.734 90 90 120 R-3m |
|
atom x y z Biso B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Na1 .1842 -.1842 .1622 2.9 .0030 .0030 .0013 .0015 .0002 -.0002 |
|
Na2 .1271 -.1271 .8912 3.6 .0034 .0034 .0015 .0009 -.0003 .0003 |
|
Ca .5442 -.5442 .0566 1.9 .0019 .0019 .0008 .0008 -.0001 .0001 |
|
U .22372 -.22372 .01171 1.76 .00163 .00163 .00086 .00064 .00002 -.00002 |
|
C1 .255 -.255 .901 4.0 .0034 .0034 .0019 .0006 .0005 -.0005 |
|
C2 .349 .421 .066 2.0 .0023 .0017 .0010 .0009 .0001 -.0006 |
|
O1 .2621 -.2621 .8471 2.3 .0035 .0035 .0002 .0018 -.0002 .0002 |
|
O2 .5061 .3134 .0708 2.6 .0034 .0025 .0011 .0017 -.0011 -.0002 |
|
O3 .2706 .3857 .0859 2.3 .0020 .0030 .0007 .0009 .0005 .0005 |
|
O4 .3664 .4594 .0193 2.6 .0026 .0027 .0011 .0011 .0008 .0016 |
|
O5 .4067 .4133 .0948 2.5 .0031 .0045 .0008 .0032 .0003 .0003 |
|
O6 .2746 -.2746 .0489 3.3 .0030 .0030 .0015 .0011 -.0008 .0008 |
|
O7 .1735 -.1735 .9757 2.8 .0029 .0029 .0013 .0017 -.0002 .0002 |
|
Wat1 .5605 -.5605 .1622 2.3 .0025 .0025 .0005 .0006 -.0001 .0001 |
|
Wat2 .4093 -.4093 .1379 2.2 .0029 .0029 .0006 .0016 -.0002 .0002 |
|
Wat3 .403 0 .5 2.8 .0031 .0024 .0012 .0012 -.0003 -.0006 |
|
Wat4 .1830 .1920 .0593 4.9 .0059 .0087 .0013 .0054 -.0002 .0002 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Na9[P2W15Nb3O62].2C2H3N.23H2O |
| |
Finke R G, Lyon D K, Nomiya K, Weakley T J R |
|
Acta Crystallographica C46 (1990) 1592-1596 |
|
Structure of nonasodium alpha-triniobatopentadecawolframatodiphosphate- |
|
acetonitrile-water(1/2/23), Na9[P2W15Nb3O62].2CH3CN.23H2O |
|
13.341 15.890 21.395 87.85 77.18 71.87 P-1 |
|
atom x y z occ Biso |
|
W1 .63511 .60820 .17508 .72 1.45 |
|
Nb1 .63511 .60820 .17508 .28 1.45 |
|
W2 .59018 .60882 .33811 .72 1.56 |
|
Nb2 .59018 .60882 .33811 .28 1.56 |
|
W3 .84685 .54932 .24896 .72 1.61 |
|
Nb3 .84685 .54932 .24896 .28 1.61 |
|
W4 .47121 .45779 .17925 1.16 |
|
W5 .42456 .46031 .33962 1.22 |
|
W6 .65101 .39637 .42044 1.25 |
|
W7 .90477 .33643 .33172 1.25 |
|
W8 .95574 .33607 .15602 1.24 |
|
W9 .74901 .39407 .08262 1.17 |
|
W10 .47415 .22095 .17605 1.20 |
|
W11 .42854 .22174 .33648 1.23 |
|
W12 .65517 .15927 .41608 1.24 |
|
W13 .90925 .09897 .32718 1.22 |
|
W14 .95938 .09850 .15288 1.24 |
|
W15 .74951 .15686 .08035 1.13 |
|
Nb1 .64115 -.01548 .16825 .72 1.4 |
|
W1 .64115 -.01548 .16825 .28 1.4 |
|
Nb2 .59840 -.01493 .33047 .72 1.4 |
|
W2 .59840 -.01493 .33047 .28 1.4 |
|
Nb3 .85479 -.07505 .24081 .72 1.4 |
|
W3 .85479 -.07505 .24081 .28 1.4 |
|
P1 .6934 .4081 .2517 1.2 |
|
P2 .6971 .1500 .2479 1.0 |
|
Na1 .7002 .7780 .0547 2.5 |
|
Na2 .2954 -.1522 .2359 4.5 |
|
Na3 .2570 -.0715 .0927 3.5 |
|
Na4 .0047 .3296 -.0226 4.0 |
|
Na5 .0182 .6891 .1677 4.8 |
|
Na6 .5840 .7985 .4548 4.6 |
|
Na7 .6393 .1435 .6078 8.8 |
|
O1 .6024 .6946 .1264 1.9 |
|
O2 .5274 .6995 .3898 1.4 |
|
O3 .9449 .5989 .2475 2.4 |
|
O4 .3819 .4997 .1308 1.5 |
|
O5 .3045 .5078 .3916 2.6 |
|
O6 .6032 .4173 .5034 1.8 |
|
O7 .0221 .3238 .3550 1.3 |
|
O8 .0921 .3185 .1237 2.3 |
|
O9 .7520 .4177 .0029 1.7 |
|
O10 .3807 .2371 .1274 1.6 |
|
O11 .3091 .2346 .3904 2.0 |
|
O12 .6093 .1499 .4955 1.7 |
|
O13 .0261 .0563 .3517 2.0 |
|
O14 .0917 .0536 .1188 1.9 |
|
O15 .7565 .1435 -.0022 1.6 |
|
O16 .6086 -.0801 .1141 2.6 |
|
O17 .5347 -.0777 .3851 2.9 |
|
O18 .9609 -.1745 .2351 2.8 |
|
O19 .6902 .5062 .2518 .6 |
|
O20 .5778 .4072 .2535 1.7 |
|
O21 .7697 .3644 .1892 .6 |
|
O22 .7355 .3599 .3097 .9 |
|
O23 .6976 .0520 .2478 1.3 |
|
O24 .5785 .2067 .2543 .8 |
|
O25 .7712 .1618 .1864 1.1 |
|
O26 .7373 .1635 .3059 .9 |
|
O27 .7693 .6144 .1875 2.1 |
|
O28 .7370 .6153 .3176 1.5 |
|
O29 .5672 .6663 .2593 1.4 |
|
O30 .5668 -.0475 .2509 2.8 |
|
O31 .7471 -.0946 .3105 1.7 |
|
O32 .7823 -.0907 .1743 1.9 |
|
O33 .5179 .5612 .1829 1.9 |
|
O34 .4767 .5597 .3332 1.2 |
|
O35 .6392 .5127 .3921 2.1 |
|
O36 .8813 .4582 .3086 1.6 |
|
O37 .9124 .4617 .1835 1.7 |
|
O38 .7214 .5156 .1139 2.3 |
|
O39 .5238 .0989 .1775 1.7 |
|
O40 .4823 .1003 .3299 1.3 |
|
O41 .6438 .0549 .3889 1.8 |
|
O42 .8870 -.0048 .3030 1.0 |
|
O43 .9229 -.0041 .1792 .6 |
|
O44 .7193 .0548 .1072 1.0 |
|
O45 .3762 .4956 .2610 2.2 |
|
O46 .5202 .4117 .3948 1.1 |
|
O47 .9559 .3062 .2425 1.3 |
|
O48 .7989 .3758 .4110 1.0 |
|
O49 .8952 .3723 .0820 1.0 |
|
O50 .6025 .4095 .1163 1.2 |
|
O51 .3789 .2282 .2593 .9 |
|
O52 .5266 .2148 .3903 1.1 |
|
O53 .8042 .1135 .4078 2.3 |
|
O54 .9623 .1181 .2391 1.3 |
|
O55 .8963 .1079 .0780 1.0 |
|
O56 .6042 .2145 .1147 1.6 |
|
O57 .4533 .3450 .1890 1.4 |
|
O58 .4153 .3462 .3298 1.5 |
|
O59 .6767 .2727 .4190 1.6 |
|
O60 .8974 .2196 .3428 1.2 |
|
O61 .9559 .2187 .1409 1.7 |
|
O62 .7721 .2704 .0765 1.8 |
|
O63 .8453 .7405 .1229 3.3 |
|
O64 .9170 .2575 -.0683 4.4 |
|
O65 .8101 .6238 .0186 4.7 |
|
O66 .8471 .8114 -.0121 4.2 |
|
O67 .4427 -.1590 .2815 3.0 |
|
O68 .1717 -.1511 .1721 4.3 |
|
O69 .5824 .8504 -.0122 3.9 |
|
O70 .7581 .7549 .3828 4.4 |
|
O71 .3635 -.0137 .0128 4.4 |
|
O72 .6251 .6575 .5044 6 |
|
O73 .3134 -.3022 .2665 4.6 |
|
O74 .4160 -.1453 .1286 5.4 |
|
O75 .6166 .9198 .5086 7 |
|
O76 .1835 .6349 .1984 9 |
|
O77 .7193 .2723 .5949 6 |
|
O78 .9656 .4427 -.0942 5 |
|
O79 .1688 -.1184 .3299 10 |
|
O80 .2874 .0149 .3906 15 |
|
O81 .9524 .9080 .0420 3 |
|
O82 .2253 .4289 .0973 4 |
|
O83 .8422 .9146 .4415 2 |
|
N1 .2670 .0018 .2085 10 |
|
N2 .6645 .2937 -.0916 9 |
|
C1 .2433 .0703 .2265 10 |
|
C2 .1792 .1819 .2256 12 |
|
C3 .5868 .3289 -.0555 6 |
|
C4 .4955 .3750 -.0140 8 |
|
|
| Download AMC data (View Text File)
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Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
C12H28N(RuCl4(C7H5N)2) |
| |
Duff C M, Heath G A, Willis A C |
|
Acta Crystallographica C46 (1990) 2320-2324 |
|
Structural characterization of the RuIII benzonitrile complexes |
|
(Bu4N)[RuCl4(C6H5CN)2] and [RuCl3(C6H5CN)3] |
|
15.627 13.936 17.319 90 113.66 90 P2_1/c |
|
atom x y z occ Uiso |
|
Cl11 .04464 -.03272 -.11207 .0481 |
|
Cl12 -.05185 .15241 -.05751 .0674 |
|
N1 .1283 .0562 .0655 .0686 |
|
C11 .1995 .0892 .0978 .057 |
|
C12 .2914 .1320 .1353 .054 |
|
C13 .3102 .2151 .1024 .049 |
|
C14 .3981 .2532 .1348 .071 |
|
C15 .4678 .2076 .1987 .086 |
|
C16 .4501 .1256 .2331 .087 |
|
C17 .3617 .0866 .2022 .075 |
|
Ru2 .5 0 .5 .055 |
|
C121 .38245 -.01149 .55205 .0386 |
|
C122 .59540 .07709 .62638 .0536 |
|
N2 .4521 .1297 .4525 .0537 |
|
C21 .4285 .2054 .4299 .047 |
|
C22A .4078 .3033 .4065 .614 .050 |
|
C23A .4322 .3743 .4664 .614 .054 |
|
C24A .4169 .4687 .4423 .614 .091 |
|
C25A .3772 .4922 .3583 .614 .113 |
|
C26A .3528 .4212 .2984 .614 .100 |
|
C27A .3681 .3268 .3225 .614 .098 |
|
C22B .3948 .3021 .3955 .386 .068 |
|
C23B .3449 .3549 .4300 .386 .054 |
|
C24B .3154 .4457 .4008 .386 .091 |
|
C25B .3359 .4837 .3371 .386 .113 |
|
C26B .3858 .4309 .3026 .386 .100 |
|
C27B .4153 .3401 .3318 .386 .098 |
|
N3 .8658 .1797 .6529 .068 |
|
C31 .8608 .0830 .6925 .045 |
|
C32 .8528 -.0035 .6386 .055 |
|
C33 .8340 -.0935 .6800 .065 |
|
C34 .8234 -.1800 .6258 .090 |
|
C41 .7727 .1964 .5795 .105 |
|
C42 .7616 .2913 .5346 .046 |
|
C43 .6635 .2984 .4659 .053 |
|
C44 .6539 .3803 .4063 .065 |
|
C51 .8861 .2575 .7192 .094 |
|
C52 .8107 .2752 .7514 .052 |
|
C53 .8385 .3591 .8127 .058 |
|
C54 .7722 .3721 .8561 .071 |
|
C61 .9419 .1815 .6195 .096 |
|
C62 .0386 .1537 .6808 .056 |
|
C63 .1084 .1671 .6418 .075 |
|
C64 .0930 .1102 .5670 .087 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Ru3H(CO)9(C2H3O)(C6H5)3P |
| |
Evans J, Stroud P M, Webster M |
|
Acta Crystallographica C46 (1990) 2334-2337 |
|
Structure of (nonacarbonyl-1K4C,2K3C,3K2C)-u-(hydrido-2:3K2H)-u- |
|
(methoxymethylidyne-2:3K2C)-(triphenylphosphine-3KP)-triangulo- |
|
triruthenium(3 Ru-Ru) |
|
21.793 15.945 18.648 90 99.45 90 C2/c |
|
atom x y z Uiso |
|
Ru1 .39670 .01027 .14614 .0450 |
|
Ru2 .32878 -.06971 .02206 .0426 |
|
Ru3 .26653 .03462 .10978 .0374 |
|
P1 .16072 .02759 .06570 .0365 |
|
C1 .4776 -.0374 .1470 .0578 |
|
O1 .5249 -.0665 .1507 .0861 |
|
C2 .4006 .0727 .2335 .0764 |
|
O2 .4022 .1070 .2875 .1277 |
|
C3 .3697 -.0876 .1928 .0617 |
|
O3 .3569 -.1441 .2238 .0906 |
|
C4 .4143 .1100 .0932 .0630 |
|
O4 .4263 .1706 .0665 .0997 |
|
C5 .4015 -.0657 -.0202 .0574 |
|
O5 .4466 -.0677 -.0441 .0870 |
|
C6 .3479 -.1847 .0576 .0683 |
|
O6 .3583 -.2508 .0760 .1210 |
|
C7 .2738 -.1005 -.0637 .0645 |
|
O7 .2435 -.1194 -.1170 .1034 |
|
C8 .2535 -.0039 .2049 .0594 |
|
O8 .2479 -.0260 .2615 .1022 |
|
C9 .2656 .1493 .1317 .0580 |
|
O9 .2659 .2193 .1431 .1089 |
|
C10 .3033 .0506 .0207 .0406 |
|
O10 .3050 .1162 -.0214 .0525 |
|
C11 .3361 .1117 -.0858 .0708 |
|
C21 .1135 .1099 .0972 .0404 |
|
C22 .0675 .1524 .0513 .0574 |
|
C23 .0295 .2096 .0799 .0712 |
|
C24 .0373 .2248 .1528 .0713 |
|
C25 .0832 .1839 .1990 .0693 |
|
C26 .1217 .1274 .1720 .0513 |
|
C31 .1386 .0305 -.0324 .0402 |
|
C32 .1580 .0975 -.0709 .0510 |
|
C33 .1424 .1006 -.1456 .0648 |
|
C34 .1075 .0390 -.1828 .0691 |
|
C35 .0877 -.0267 -.1462 .0678 |
|
C36 .1027 -.0321 -.0709 .0536 |
|
C41 .1217 -.0663 .0929 .0390 |
|
C42 .1531 -.1418 .1047 .0729 |
|
C43 .1238 -.2116 .1264 .0886 |
|
C44 .0636 -.2088 .1360 .0690 |
|
C45 .0321 -.1350 .1254 .0582 |
|
C46 .0606 -.0644 .1037 .0486 |
|
H .2693 -.0725 .0854 .0800 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Ammonioborite |
|
Merlino S, Sartori F |
| |
Science 171 (1971) 377-379 |
|
Ammonioborite: New borate polyion and its structure |
|
25.27 9.65 11.56 90 94.28 90 C2/c |
|
atom x y z occ B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
N1 .3508 .8438 .2686 .0017 .0117 .0075 .0001 .0007 .0014 |
|
N2 .5 .2211 .25 .0015 .0110 .0057 0 -.0001 0 |
|
B1 .3132 .3083 .0673 .0009 .0073 .0062 .0001 -.0001 .0004 |
|
B2 .3782 .1271 .0902 .0008 .0066 .0058 -.0001 .0002 .0001 |
|
B3 .4465 -.0555 .0818 .0008 .0068 .0054 -.0001 .0003 .0005 |
|
B4 .3448 .2352 .2659 .0011 .0072 .0043 -.0002 .0003 .0001 |
|
B5 .5 -.1575 .25 .0010 .0072 .0042 0 .0003 0 |
|
B6 .3181 .1674 .4615 .0010 .0053 .0060 -.0001 .0001 .0008 |
|
B7 .3816 .3481 .4476 .0011 .0075 .0055 .0001 .0004 .0003 |
|
B8 .4916 -.2377 .4506 .0009 .0056 .0054 -.0002 .0004 .0001 |
|
O1 .3466 .2150 .0167 .0010 .0092 .0050 .0005 .0004 .0002 |
|
O2 .4097 .0372 .0334 .0010 .0074 .0054 .0005 .0003 -.0002 |
|
O3 .4713 -.1402 .0035 .0010 .0074 .0053 .0005 .0001 -.0001 |
|
O4 .3091 .3119 .1831 .0010 .0090 .0062 .0006 .0005 -.0005 |
|
O5 .3783 .1382 .2052 .0011 .0076 .0057 .0006 .0003 .0002 |
|
O6 .4577 -.0675 .1951 .0010 .0073 .0061 .0004 .0002 -.0003 |
|
O7 .3128 .1550 .3447 .0010 .0059 .0061 -.0003 .0001 -.0003 |
|
O8 .3792 .3346 .3323 .0012 .0075 .0061 -.0007 .0004 .0006 |
|
O9 .4777 -.2456 .3378 .0010 .0069 .0062 -.0006 .0003 -.0002 |
|
O10 .3536 .2609 .5155 .0014 .0092 .0048 -.0007 .0003 -.0002 |
|
OH11 .2830 .3961 -.0029 .0013 .0100 .0060 .0009 .0002 .0003 |
|
OH12 .2908 .0914 .5356 .0015 .0118 .0060 -.0009 .0006 -.0001 |
|
OH13 .4124 .4478 .5020 .0016 .0088 .0064 -.0009 .0005 -.0005 |
|
OH14 .4707 -.3207 .5304 .0014 .0095 .0050 -.0009 .0003 -.0005 |
|
Wat15 .2868 .5900 .2672 .0014 .0112 .0066 .0004 .0001 -.0011 |
|
Wat16 .4105 .5702 .2277 .65 .0014 .0108 .0059 -.0008 -.0001 .0007 |
|
Wat17 .4354 .5267 .2223 .35 .0020 .0062 .0056 -.0009 .0004 -.0002 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Karlite |
|
Bonazzi P, Menchetti S, Sabelli C, Trosti-Ferroni R |
| |
Neues Jahrbuch fur Mineralogie, Monatshefte 1986 (1986) 253-262 |
|
Karlite: crystal structure and chemical composition |
|
Locality: Tauern Window, Schleigeistal, Zillertaler, Alpen, Austria |
|
17.6370 17.967 3.1040 90 90 90 P2_12_12 |
|
atom x y z occ Biso |
|
Mg1 .4259 .1984 .999 .6 .53 |
|
Al1 .4259 .1984 .999 .3 .53 |
|
Fe2+1 .4259 .1984 .999 .033 .53 |
|
Fe3+1 .4259 .1984 .999 .067 .53 |
|
Mg2 .2985 .1089 .498 .29 |
|
Mg3 .3596 .3601 .447 .71 |
|
Mg4 .1265 .1430 .956 .47 |
|
Mg5 .2295 .4303 .960 .48 |
|
Mg6 .1108 .2929 .470 .52 |
|
Mg7 0 0 .230 .9 .89 |
|
Fe7 0 0 .230 .1 .89 |
|
B1 .2582 .2555 .968 .46 |
|
B2 .1527 .0245 .585 .66 |
|
B3 .4869 .3275 .602 .51 |
|
O2 .3045 .1938 .003 .88 |
|
O3 .1797 .2472 .954 .30 |
|
O4 .2915 .3271 .953 .31 |
|
O6 .0643 .1852 .445 .52 |
|
O8 .0816 .0301 .764 .50 |
|
O9 .3078 .4569 .464 .57 |
|
O11 .1870 .0918 .470 .57 |
|
O12 .4556 .3914 .772 .68 |
|
O13 .4335 .2744 .484 .70 |
|
Oh1 .1608 .3954 .467 .79 |
|
Oh5 .0394 .3228 .991 .62 |
|
Oh7 .4104 .1291 .504 .75 |
|
Oh10 .3143 .0351 .998 .68 |
|
H1 .114 .426 .460 2 |
|
H2 .026 .378 .976 2 |
|
H3 .058 .583 .513 2 |
|
H4 .13 .525 .984 2 |
|
Cl 0 .5 .943 .8 .16 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Roggianite |
|
Giuseppetti G, Mazzi F, Tadini C, Galli E |
| |
Neues Jahrbuch fur Mineralogie, Monatshefte 1991 (1991) 307-314 |
|
The revised crystal structure of roggianite: Ca2[Be(OH)2Al2Si4O13]<2.5H2O |
|
Locality: Val Vigezzo, Novara, Italy |
|
18.33 18.33 9.16 90 90 90 I4/mcm |
|
atom x y z occ Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
Ca .1769 .1769 .25 .017 .0196 .0196 .0114 -.0070 .0030 -.0030 |
|
Be .2619 .2381 0 .018 .0169 .0169 .0216 -.0009 0 0 |
|
O6 .2935 .2065 .1512 .017 .0181 .01818 .0146 .0044 -.0027 0.0027 |
|
H1 .324 .176 .145 .03 |
|
Al .2177 0 .25 .011 .0142 .0109 .0064 0 0 -.0016 |
|
Si1 .1044 .2810 0 .012 .0140 .01385 .0075 -.0029 0 0 |
|
Si2 .1159 .0408 0 .010 .0122 .0101 .0083 -.0005 0 0 |
|
O1 .1353 .3647 0 .016 .0140 .0140 .0192 -.0062 0 0 |
|
O2 .1641 .0579 .1457 .016 .0226 .0140 .0113 -.0004 .0034 -.0019 |
|
O3 .0579 .2673 .1461 .022 .0288 .0240 .0133 -.0126 .0077 -.0022 |
|
O4 .0451 .0936 0 .021 .0190 .0233 .0201 .0043 0 0 |
|
O5 .1725 .2246 0 .015 .0169 .0149 .0143 -.0034 0 0 |
|
Wat1 .409 .091 .154 .49 .14 |
|
Wat2 .375 .079 0 .27 .13 |
|
Wat3 .445 .055 .264 .41 .22 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Lazurite |
|
Evsyunin V G, Sapozhnikov A N, Kashaev A A, Rastsvetaeva R K |
| |
Kristallografiya 42 (1997) 1014-1021 |
|
Crystal structure of triclinic lazurite |
|
Loclaity: Malaya-Bystray deposit, Lake Baikal, Russia |
|
9.067 12.896 25.708 89.98 90.08 90.22 P1 |
|
atom x y z occ Biso |
|
Na1 .8086 .3142 .2489 2.1 |
|
Na2 .3073 .1821 .2498 2.7 |
|
Na3 .1601 .5069 .1545 2.5 |
|
Na4 .1796 .4940 .3444 3.3 |
|
Na5 .6979 .8239 .7478 2.0 |
|
Na6 .2254 .4928 .8619 2.9 |
|
Na7 .2139 .1878 .5063 2.4 |
|
Na8 .2652 .4921 .6358 2.4 |
|
Na9 .8127 .1904 .0037 2.6 |
|
Na10 .2256 .2168 .9982 2.8 |
|
Na11 .3442 .9959 .6583 2.2 |
|
Na12 .8034 .2178 .4976 3.4 |
|
Na13 .1994 .6894 .7487 1.9 |
|
Na14 .6583 .0057 .1585 2.1 |
|
Na15 .8438 .4969 .6568 1.7 |
|
Na16 .8462 .0031 .5978 2.1 |
|
Na17 .1610 .0003 .0093 2.4 |
|
Na18 .7740 .5127 .3600 2.5 |
|
Na19 .7821 .8118 .0051 2.2 |
|
Na20 .8298 .5094 .8424 2.2 |
|
Na21 .1943 .8138 .5047 2.2 |
|
Na22 .1948 .7901 .9953 2.4 |
|
Na23 .7771 .7808 .4957 2.6 |
|
Na24 .7440 .5083 .1352 2.2 |
|
CaM1 .3110 .2432 .7534 .75 1.7 |
|
NaM1 .3110 .2432 .7534 .25 1.7 |
|
CaM2 .7016 .7561 .2520 .55 1.9 |
|
NaM2 .7016 .7561 .2520 .45 1.9 |
|
CaM3 .7575 .0052 .8767 .75 1.6 |
|
NaM3 .7575 .0052 .8767 .25 1.6 |
|
CaM4 .2267 .7595 .2506 .45 1.9 |
|
NaM4 .2267 .7595 .2506 .55 1.9 |
|
CaM5 .7813 .2473 .7510 .25 1.9 |
|
NaM5 .7813 .2473 .7510 .75 1.9 |
|
CaM6 .7184 .0019 .3695 .5 1.5 |
|
NaM6 .7184 .0019 .3695 .5 1.5 |
|
CaM7 .2356 -.0008 .3773 .5 2.6 |
|
NaM7 .2356 -.0008 .3773 .5 2.6 |
|
CaM8 .2816 .9992 .8691 .25 1.9 |
|
NaM8 .2816 .9992 .8691 .75 1.9 |
|
Si1 .2438 .2484 .3738 .8 |
|
Si2 .7485 .2578 .3740 .7 |
|
Si3 .2764 .2581 .8766 .8 |
|
Si4 .5550 .3773 .6883 .8 |
|
Si5 .5042 .8749 .9369 .9 |
|
Si6 .4853 .3742 .1873 .8 |
|
Si7 .9785 .6249 .4402 .7 |
|
Si8 .0482 .1215 .6872 .7 |
|
Si9 .5436 .1211 .5633 .8 |
|
Si10 .0484 .3771 .5604 1.1 |
|
Si11 .2713 .7500 .6254 .9 |
|
Si12 .4637 .6208 .3127 .6 |
|
Si13 .9708 .8759 .3125 .6 |
|
Si14 .9901 .6255 .9347 .8 |
|
Si15 .9890 .3744 .0657 .7 |
|
Si16 .7678 .7517 .6270 .9 |
|
Si17 .7790 .2471 .8781 .5 |
|
Si18 .4826 .8792 .4398 .7 |
|
Si19 .4853 .1269 .0660 .7 |
|
Si20 .5056 .6289 .8095 .8 |
|
Si21 .7086 .7525 .1264 .8 |
|
Si22 .0102 .8755 .8107 .9 |
|
Si23 .2094 .7517 .1224 .8 |
|
Si24 -.0184 .1309 .1869 .6 |
|
Al1 .4953 .1302 .4375 .8 |
|
Al2 .5460 .3828 .8151 .6 |
|
Al3 .0227 .3764 .9416 .9 |
|
Al4 -.0068 .1272 .3106 .8 |
|
Al5 .7949 .2507 .6232 .8 |
|
Al6 .0114 .3757 .4361 .9 |
|
Al7 .2988 .2468 .6261 .8 |
|
Al8 .4971 .3730 .3110 .8 |
|
Al9 .5163 .1265 .9409 .9 |
|
Al10 .7341 .2539 .1266 .7 |
|
Al11 .0318 .1254 .8125 .6 |
|
Al12 .2365 .2469 .1269 .7 |
|
Al13 .7204 .7472 .3761 .8 |
|
Al14 .7525 .7540 .8711 .9 |
|
Al15 .0235 .8713 .6861 .7 |
|
Al16 .5202 .6276 .6858 .9 |
|
Al17 .5204 .8733 .5653 .9 |
|
Al18 .0172 .6283 .5657 .9 |
|
Al19 .2528 .7449 .8737 .9 |
|
Al20 .2214 .7514 .3788 .7 |
|
Al21 .9609 .6248 .0601 1.0 |
|
Al22 -.0399 .8808 .1865 .9 |
|
Al23 .4561 .6226 .1863 .8 |
|
Al24 .4665 .8789 .0630 1.0 |
|
S1 .9854 .0023 .4850 1.5 |
|
S2 .0544 .4668 .7512 1.3 |
|
S3 .5306 .0333 .7621 2.1 |
|
S4 .9562 .5357 .2509 1.9 |
|
S5 .0124 .9983 .9851 1.5 |
|
S6 .4732 -.0303 .2613 2.1 |
|
S7 .554 .484 -.019 .89 26.6 |
|
S8 .436 .621 .022 .82 18.3 |
|
S9 .451 .536 .486 .48 20.8 |
|
S10 .440 .382 .482 .30 10.5 |
|
O1 .5274 .3524 .7511 .8 |
|
O2 .1278 .1506 .1498 1.2 |
|
O3 .0383 .3472 .5023 1.2 |
|
O4 .9530 -.0013 .3240 1.5 |
|
O5 .4315 .4917 .1745 1.8 |
|
O6 .4421 .5004 .3234 1.0 |
|
O7 .5365 .3576 .2473 1.0 |
|
O8 .3528 .290 .3266 1.4 |
|
O9 .6610 .3485 .3454 1.2 |
|
O10 .8357 .1955 .3268 1.2 |
|
O11 .3534 .2986 .1772 .5 |
|
O12 .0389 .3488 .0049 1.5 |
|
O13 .1464 .1592 .3445 1.6 |
|
O14 .1767 .3347 .9084 1.6 |
|
O15 .1877 .1855 .8328 1.7 |
|
O16 .6272 .1529 .1023 1.3 |
|
O17 .9712 .8542 .7509 .9 |
|
O18 .4559 .6434 .7500 1.3 |
|
O19 .1254 .3506 .1051 1.0 |
|
O20 .8721 .6526 .6065 1.4 |
|
O21 -.0693 .0086 .1756 1.4 |
|
O22 .8430 .2030 .1764 .9 |
|
O23 .9088 .1610 .6534 1.5 |
|
O24 .3414 .2012 .0766 1.5 |
|
O25 .6272 .3502 .1503 1.4 |
|
O26 .1896 .3161 .5819 1.9 |
|
O27 .3879 .3298 .8424 1.2 |
|
O28 .0094 .1501 .7479 .8 |
|
O29 .6974 .3182 .6680 1.9 |
|
O30 .6063 .6698 .3398 1.6 |
|
O31 .0371 .1523 .2459 1.3 |
|
O32 .3681 .6522 .6462 1.5 |
|
O33 .5148 .1480 .5052 1.9 |
|
O34 .4339 .0103 .0765 1.5 |
|
O35 .8441 .3029 .0761 1.9 |
|
O36 .6319 .8318 .4180 1.6 |
|
O37 .3309 .1905 .4188 1.1 |
|
O38 .0460 .9934 .8230 1.4 |
|
O39 .1127 .8371 .1554 1.7 |
|
O40 .0725 .4985 .5742 1.5 |
|
O41 .1525 .8076 .8255 1.5 |
|
O42 .6429 .7076 .8231 1.2 |
|
O43 .6866 .1861 .5785 1.7 |
|
O44 .4825 -.0007 .4227 1.4 |
|
O45 .6472 .1712 .4008 1.7 |
|
O46 .6108 .6719 .1590 1.7 |
|
O47 .3554 .6464 .8428 1.7 |
|
O48 .1986 .1799 .6745 1.6 |
|
O49 .3710 .8434 .6032 1.1 |
|
O50 .1119 .8355 .3414 1.4 |
|
O51 .3035 .6907 .1643 1.6 |
|
O52 .1706 .7907 .6726 1.3 |
|
O53 .9827 .8498 .2526 1.5 |
|
O54 .1536 .3420 .3946 1.0 |
|
O55 .8657 .8500 .8424 1.4 |
|
O56 .3923 .1538 .5946 2.0 |
|
O57 .4702 .8581 .5030 1.8 |
|
O58 .8332 .6731 .4130 1.6 |
|
O59 .9350 .4937 .0737 2.0 |
|
O60 .5657 .5005 .6750 1.2 |
|
O61 .8751 .1676 .8445 1.7 |
|
O62 .4018 .3364 .6611 1.1 |
|
O63 .6665 .7093 .6733 1.3 |
|
O64 .8691 .8491 .6479 1.2 |
|
O65 .6715 .7920 .5776 1.5 |
|
O66 .1683 .7095 .5779 1.5 |
|
O67 .6571 .8268 .9180 1.4 |
|
O68 .6661 .1748 .9074 2.0 |
|
O69 .8941 .3458 .5901 1.7 |
|
O70 .0690 -.0005 .6754 1.3 |
|
O71 .3358 .8324 .4123 1.7 |
|
O72 .6170 .8381 .0956 2.0 |
|
O73 .5652 .514 .8229 1.2 |
|
O74 .8174 .8250 .3318 1.7 |
|
O75 .3130 .6736 .3323 1.8 |
|
O76 .5746 -.0014 .5747 1.8 |
|
O77 .0115 .5061 .9240 1.7 |
|
O78 .8067 .6919 .0839 1.9 |
|
O79 .5339 .1504 .0068 2.3 |
|
O80 .7044 .3304 .8390 1.6 |
|
O81 .1252 .6817 .4243 2.4 |
|
O82 .9553 .6552 .9936 2.1 |
|
O83 .8502 .3050 .4173 1.9 |
|
O84 .5125 -.0029 .9233 1.5 |
|
O85 .3534 .1822 .9196 1.4 |
|
O86 .4808 .8598 .9977 2.6 |
|
O87 .8534 .657 .8985 1.6 |
|
O88 .3624 .8346 .9072 2.4 |
|
O89 .8007 .8164 .1683 1.4 |
|
O90 .9853 .5056 .4239 1.8 |
|
O91 .4692 .6502 .2544 1.6 |
|
O92 .8759 .3095 .9200 2.6 |
|
O93 .1406 .6895 .9175 1.6 |
|
O94 .3045 .8154 .0793 1.5 |
|
O95 .9596 .6524 .5019 2.4 |
|
O96 .1110 .6705 .0923 3.4 |
|
O97 .058 .546 .7951 32.7 |
|
O98 .132 -.006 .4641 5.2 |
|
O99 .084 .523 .7041 2.9 |
|
O100 .160 .391 .7612 4.2 |
|
O101 .582 .131 .7424 10.0 |
|
O102 .372 .047 .7807 9.5 |
|
O103 .955 .462 .2946 4.0 |
|
O104 .915 .483 .2052 2.7 |
|
O105 .844 .608 .2613 4.2 |
|
O106 .467 .875 .2404 13.7 |
|
O107 .385 .013 .2989 9.2 |
|
O108 .124 .983 .9461 5.5 |
|
O109 .871 .017 .9601 3.6 |
|
O110 -.096 .419 .7501 3.8 |
|
O111 .099 .581 .2485 3.6 |
|
O112 .876 .011 .4451 4.5 |
|
O113 .958 -.090 .5179 4.0 |
|
O114 .978 .092 .5202 3.6 |
|
O115 .522 .961 .7183 5.6 |
|
O117 .043 .092 .0203 3.6 |
|
O118 .468 .051 .2214 3.8 |
|
O119 .628 .995 .8008 5.6 |
|
O120 .629 .954 .2837 13.8 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Revdite |
|
Rastsvetaeva R K, Mikheeva M G, Yamnova N A, Pushcharovskii D Yu, Khomyakov A P |
| |
Soviet Physics Crystallography 37 (1992) 632-636 |
|
Crystal structure of revdite Na16[Si4O6(OH)5]2[Si8O15(OH)6](OH)10*28H2O |
|
Locality: synthetic |
|
Note: changed Si6(z) sign and OH11(y) value to match reported bond distances |
|
53.83 9.972 6.907 90 96.78 90 C2 |
|
atom x y z Biso |
|
Si1 .2025 .208 .680 .7 |
|
Si2 .2997 .492 -.010 1.6 |
|
Si3 .2727 .498 .573 1.6 |
|
Si4 .4522 .465 .680 3.0 |
|
Si5 .4528 .028 .679 2.6 |
|
Si6 .4528 .244 -.008 2.3 |
|
Si7 .2973 .282 .319 1.2 |
|
Si8 .4741 .247 .430 2.4 |
|
Na1 .3658 .489 .128 3.1 |
|
Na2 .2082 .489 .957 2.8 |
|
Na3 .1302 .492 .833 2.3 |
|
Na4 .3830 .250 .867 2.0 |
|
Na5 .0463 .245 .014 2.9 |
|
Na6 .5 .492 0 1.9 |
|
Na7 .1175 .254 .134 2.5 |
|
Na8 .5 .001 0 1.3 |
|
Na9 .2507 .265 -.005 4.2 |
|
Wat1 .0239 .252 .576 1.3 |
|
OH2 .2427 .489 .502 .8 |
|
OH3 .1727 .235 .602 1.9 |
|
Wat4 .2762 .153 .790 2.5 |
|
OH5 .1184 .505 .202 1.9 |
|
OH6 .0750 .497 .370 2.5 |
|
OH7 .2796 .146 .274 1.3 |
|
O8 .2920 .366 .105 .6 |
|
OH9 .3813 .491 .802 2.0 |
|
OH10 .3661 .256 .186 1.7 |
|
OH11 .1327 .258 .806 2.2 |
|
OH12 .4244 .493 .632 1.9 |
|
O13 .3265 .502 .948 1.4 |
|
Wat14 .4133 .496 .216 2.7 |
|
Wat15 .3510 .495 .448 3.1 |
|
O16 .2081 .127 .852 2.9 |
|
Wat17 .1015 .258 .451 2.5 |
|
Wat18 .1528 .489 .553 2.9 |
|
Wat19 .1602 .261 .226 3.0 |
|
O20 .2776 .504 .810 1.6 |
|
OH21 .3258 .248 .382 1.6 |
|
Wat22 .0855 .505 .783 1.6 |
|
Wat23 .3401 .261 .777 1.5 |
|
Wat24 .4003 .252 .545 2.3 |
|
O25 .2863 .369 .486 1.5 |
|
Wat26 .1692 .512 .050 1.8 |
|
O27 .2127 .135 .506 1.6 |
|
OH28 .4211 .254 .046 4.1 |
|
O29 .4593 .114 .885 2.8 |
|
O30 .0283 .398 .257 2.9 |
|
OH31 .2247 .342 .194 1.9 |
|
O32 .4733 .238 .197 2.2 |
|
O33 .2187 .339 .726 1.3 |
|
O34 .4598 .378 .888 2.6 |
|
Wat35 .0255 .394 .798 3.8 |
|
O36 .4641 .114 .496 2.6 |
|
O37 .4636 .382 .493 2.5 |
|
Wat38 .0260 .097 .786 4.0 |
|
OH39 .0282 .095 .257 3.6 |
|
O40 .5 .241 .5 2.0 |
|
Wat41 .0794 .248 .917 2.6 |
|
|
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|
| |
|
Gismondine |
|
Vezzalini G, Quartieri S, Alberti A |
| |
Zeolites 13 (1993) 34-42 |
|
Structural modifications induced by dehydration in the zeolite gismondine |
|
Locality: Montalto di Castro, Italy |
|
Sample: dehydration t = 24 hr |
|
13.902 8.892 13.952 90 90 90 *P2_12_12_1 |
|
.25 .25 .25 |
|
atom x y z Uiso |
|
Ca1 .8233 .8366 .1344 .016 |
|
Ca2 .6105 .0773 .5755 .028 |
|
Al1 .7480 .7488 .9306 .014 |
|
Al2 .2456 .7602 .1389 .014 |
|
Al3 .4648 .1010 .1419 .011 |
|
Al4 .9646 .1181 .6465 .014 |
|
Si1 .8119 .9880 .4995 .010 |
|
Si2 .3810 .5056 .5019 .012 |
|
Si3 .9012 .1352 .2143 .011 |
|
Si4 .3985 .1474 .7174 .012 |
|
O1 .737 .081 .433 .021 |
|
O2 .240 .090 .923 .010 |
|
O3 .303 .637 .519 .006 |
|
O4 .829 .656 .005 .013 |
|
O5 .871 .860 .439 .009 |
|
O6 .380 .893 .948 .017 |
|
O7 .917 .966 .250 .008 |
|
O8 .425 .977 .749 .021 |
|
O9 .006 .714 .338 .008 |
|
O10 .495 .701 .821 .010 |
|
O11 .867 .742 .695 .012 |
|
O12 .351 .765 .207 .013 |
|
O13 .548 .984 .094 .008 |
|
O14 .070 .028 .603 .012 |
|
O15 .829 .116 .120 .015 |
|
O16 .307 .129 .646 .016 |
|
Wat1 .992 .611 .571 .029 |
|
Wat2 .496 .640 .072 .047 |
|
Wat3 .819 .604 .238 .030 |
|
Wat4 .691 .881 .246 .039 |
|
|
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|
| |
|
Barrerite |
|
Sacerdoti M, Sani A, Vezzalini G |
| |
Microporous and Mesoporous Materials 30 (1999) 103-109 |
|
Structural refinement of two barrerites from Alaska |
|
Note: sample 3 |
|
Locality: Kuiu Island, Alaska, USA |
|
13.586 18.184 17.812 90 90 90 Amma |
|
atom x y z occ Uiso |
|
NaC1 .25 0 .0475 .23 .035 |
|
CaC1p .25 0 .4564 .97 .053 |
|
NaC2 .035 .068 .035 .12 .053 |
|
KC2p .103 .089 .444 .42 .160 |
|
NaC2p .103 .089 .444 .42 .160 |
|
NaC3 .155 0 .250 .20 .132 |
|
SiT1 .13522 .30239 .12446 .7792 .0112 |
|
AlT1 .13522 .30239 .12446 .2208 .0112 |
|
SiT1p .13671 .31363 .37182 .7792 .0117 |
|
AlT1p .13671 .31363 .37182 .2208 .0117 |
|
SiT3 .05197 .41066 .24084 .7792 .0123 |
|
AlT3 .05197 .41066 .24084 .2208 .0123 |
|
SiT4 .13828 .18534 .25519 .7792 .0112 |
|
AlT4 .13828 .18534 .25519 .2208 .0112 |
|
SiT5 0 .23602 0 .7792 .0137 |
|
AlT5 0 .23602 0 .2208 .0137 |
|
O1 .0734 .2907 .0481 .0289 |
|
O1p .0648 .3189 .4444 .0253 |
|
O3 .1174 .2348 .1815 .0329 |
|
O3p .1257 .2333 .3317 .0247 |
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O4 .1027 .3799 .1624 .0305 |
|
O4p .1122 .3807 .3151 .0305 |
|
O7 .25 .3076 .0996 .0352 |
|
O7p .25 .3245 .4019 .0230 |
|
O8 .0658 .1151 .2570 .0295 |
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O9 .0564 .5 .2387 .0306 |
|
O10 .25 .1520 .2523 .0259 |
|
Wat1 .206 .118 .061 .18 .044 |
|
Wat1p .192 .118 .446 .22 .051 |
|
Wat2 .25 .1255 .0587 .63 .074 |
|
Wat2p .25 .132 .448 .30 .052 |
|
Wat3 .190 0 .177 .28 .078 |
|
Wat3p .25 0 .325 .32 .041 |
|
Wat4 .123 0 .135 .52 .158 |
|
Wat4p .195 0 .325 .34 .054 |
|
Wat5 .178 .5 .077 .28 .055 |
|
Wat5p .178 .5 .413 .10 .052 |
|
Wat6 .102 .5 .066 .71 .112 |
|
Wat6p .108 .5 .453 .92 .166 |
|
Wat8 .25 .5 .086 .12 .048 |
|
Wat8p .25 .5 .3526 .10 .0184 |
|
|
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|
| |
|
Tschernichite |
|
Alberti A, Cruciani G, Galli E, Merlino S, Millini R, Quartieri S, Vezzalini G, Zanardi S |
| |
Journal of Physical Chemistry B106 (2002) 10277-10284 |
|
Crystal structure of tetragonal and monoclinic polytypes of tschernichite, |
|
the natural counterpart of synthetic zeolite beta |
|
Locality: Mt. Adamson, Northern Victoria Land, Antarctica |
|
Sample: small crystal, tetragonal |
|
Note: Mg position adjusted to match reported bond lengths |
|
12.634 12.634 26.608 90 90 90 P4_122 |
|
atom x y z occ Uiso |
|
Na -.291 -.300 .123 .04 .04 |
|
Mg -.291 -.300 .123 .04 .04 |
|
K1 0 -.123 0 .04 .11 |
|
Ca1 0 -.123 0 .32 .11 |
|
K2 0 .449 0 .03 .05 |
|
Ca2 0 .449 0 .25 .05 |
|
K3 -.5 -.318 0 .04 .10 |
|
Ca3 -.5 -.318 0 .32 .10 |
|
Si1 .4579 .2945 .0562 .70 .020 |
|
Al1 .4579 .2945 .0562 .30 .020 |
|
Si2 .4573 .0422 .0541 .90 .018 |
|
Al2 .4573 .0422 .0541 .10 .018 |
|
Si3 .2111 .2935 .0565 .85 .016 |
|
Al3 .2111 .2935 .0565 .15 .016 |
|
Si4 .2113 .0419 .0575 .83 .017 |
|
Al4 .2113 .0419 .0575 .17 .017 |
|
Si5 .8360 .2938 .0566 .99 .019 |
|
Al5 .8360 .2938 .0566 .01 .019 |
|
Si6 .8355 .0411 .0577 .76 .018 |
|
Al6 .8355 .0411 .0577 .24 .018 |
|
Si7 .0271 .3583 .1251 .78 .021 |
|
Al7 .0271 .3583 .1251 .22 .021 |
|
Si8 .0262 -.0262 .125 .71 .016 |
|
Al8 .0262 -.0262 .125 .29 .016 |
|
Si9 .6403 .3597 .125 .93 .019 |
|
Al9 .6403 .3597 .125 .07 .019 |
|
O1 .5 .3395 0 .023 |
|
O2 .4691 .1639 .0608 .035 |
|
O3 .3363 .3310 .0631 .039 |
|
O4 .5267 .3542 .0994 .037 |
|
O5 .5 .080 0 .030 |
|
O6 .3340 .0018 .0626 .037 |
|
O7 .5227 -.0180 .0993 .033 |
|
O8 .2017 .1679 .0661 .047 |
|
O9 .1643 .3224 .0018 .028 |
|
O10 .1468 .3539 .1004 .036 |
|
O11 .1641 .0056 .0024 .039 |
|
O12 .1458 -.0208 .0998 .033 |
|
O13 .8348 .1696 .0639 .050 |
|
O14 .9374 .3480 .0809 .036 |
|
O15 .7298 .3481 .0828 .057 |
|
O16 .7296 -.0163 .0822 .035 |
|
O17 .9412 -.0094 .0789 .050 |
|
Wat1 -.186 -.229 .057 .55 .09 |
|
Wat2 -.167 -.416 .056 .93 .22 |
|
Wat3 0 .546 0 .38 .10 |
|
Wat4 -.359 -.206 .005 .86 .19 |
|
Wat6 -.463 -.323 .090 .67 .18 |
|
Wat7 -.361 -.478 .006 .31 .11 |
|
Wat10 -.155 -.346 -.002 .30 .06 |
|
Wat11 -.334 -.334 -.125 .34 .08 |
|
Wat13 0 -.203 0 .38 .05 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Megacyclite |
|
Zubkova N V, Pekov I V, Chukanov N V, Listsin D V, Rabadanov M K, Pushcharovsky D Y |
| |
New Data on Minerals. Moscow 42 (2007) 81-92 |
|
New data on megacyclite |
|
24.8219 11.9236 14.8765 90 94.486 90 P2_1/c |
|
atom x y z Uiso |
|
K .91382 .14525 .72291 .03881 |
|
Na1 .34232 .12237 .34597 .02689 |
|
Na2 .44824 .13180 .82325 .0289 |
|
Na3 .55939 .12869 .28837 .0324 |
|
Na4 .22742 .13972 .86258 .02652 |
|
Na5 .78914 .12064 .25418 .02935 |
|
Na6 .67336 .13710 .76626 .0324 |
|
Na7 .11812 .11694 .40322 .0354 |
|
Na8 .01282 .05626 .11570 .0446 |
|
Sil .297439 .17493 .54092 .01369 |
|
Si2 .71951 .17838 .44664 .01423 |
|
Si3 .400360 .17567 .01732 .01369 |
|
Si4 .61727 .18088 .97530 .01496 |
|
Si5 .50792 .18194 .49761 .01547 |
|
Si6 .19635 .18284 .06553 .01437 |
|
Si7 .81558 .17287 .92411 .01483 |
|
Si8 .14334 .11673 .64686 .01471 |
|
Si9 .88173 .11110 .46350 .01564 |
|
O14 .74530 .11403 .53314 .0216 |
|
O15 .83506 .10594 .01271 .0222 |
|
O16 .84737 .20972 .40773 .0205 |
|
O17 .65669 .21333 .45761 .0246 |
|
O18 .25601 .21879 .03407 .0210 |
|
O19 .16028 .20192 .56640 .0188 |
|
O1 .71992 .10119 .35537 .0191 |
|
Hl .7150 .0333 .3548 .028 |
|
O2 .27993 .09279 .45507 .0200 |
|
H2 .2728 .026 .4583 .066 |
|
O3 .16938 .10964 .98044 .0192 |
|
H3 .1672 .039 .9860 .059 |
|
O4 .29887 .11160 .63522 .0203 |
|
O5 .61265 .10717 .88171 .0217 |
|
H5 .6071 .043 .8851 .060 |
|
O6 .38321 .09797 .92889 .0215 |
|
H6 .3776 .031 .9326 .061 |
|
O7 .75123 .20640 .92225 .0205 |
|
O8 .51367 .10963 .58735 .0275 |
|
O9 .19976 .11501 .15772 .0194 |
|
O10 .40724 .10633 .10854 .0233 |
|
O11 .82367 .09931 .83298 .0198 |
|
Hl1 .8171 .0367 .8338 .032 |
|
O12 .35638 .22273 .51836 .0235 |
|
O13 .50322 .10376 .40678 .0278 |
|
H13 .4965 .041 .4101 .061 |
|
O20 .41959 .18052 .28331 .0273 |
|
H20a .4443 .145 .3088 .039 |
|
H20b .4181 .163 .2375 .050 |
|
O21 .19890 .09026 .71178 .0231 |
|
H21 .2250 .0995 .6896 .030 |
|
O22 .63775 .10804 .06030 .0288 |
|
O23 .09260 .09683 .21876 .0309 |
|
H23a .1210 .094 .1956 .058 |
|
H23b .0898 .176 .215 .089 |
|
O24 .85386 .08407 .55810 .0253 |
|
H24 .8199 .0927 .5588 .032 |
|
O25 .09694 .16394 .70337 .0215 |
|
O26 .52769 .18390 .76158 .0272 |
|
H26a .5282 .164 .7162 .054 |
|
H26b .5536 .1526 .7832 .033 |
|
O27 .63890 .18017 .23162 .0264 |
|
H27a .6627 .1479 .2508 .027 |
|
H27b .6405 .166 .1835 .036 |
|
O28 .19670 .16976 .33956 .0266 |
|
H28a .2213 .1435 .3683 .028 |
|
H28b .2008 .157 .2943 .052 |
|
O29 .30838 .19508 .80967 .0255 |
|
H29a .3297 .1563 .8418 .034 |
|
H29b .3114 .181 .7653 .063 |
|
O30 .94346 .14092 .48509 .0243 |
|
O31 .45601 .23503 .99030 .0271 |
|
O32 .12566 .00013 .59820 .0285 |
|
O33 .41257 .06048 .68015 .0318 |
|
H33a .4321 .085 .6483 .055 |
|
H33b .3768 .077 .6651 .067 |
|
O34 .75341 .19701 .70393 .0290 |
|
H34a .7550 .182 .6552 .043 |
|
H34b .7731 .1575 .7254 .021 |
|
O35 .62623 .06541 .62515 .0348 |
|
H35a .5896 .082 .6129 .052 |
|
H35b .6392 .093 .590 .077 |
|
O36 .55876 .23442 .98791 .0351 |
|
O37 .74524 .05079 .11455 .0286 |
|
H37a .7666 .075 .0840 .053 |
|
H37b .7074 .074 .0944 .060 |
|
O38 .30555 .05356 .20507 .0300 |
|
H38a .3247 .078 .1746 .051 |
|
H38b .2697 .075 .1889 .066 |
|
O39 -.00211 .24854 .62662 .0426 |
|
H39a .9833 .215 .581 .104 |
|
H39b .0262 .215 .639 .108 |
|
O40 .08499 .20186 .87558 .0295 |
|
H40a .0913 .185 .8190 .060 |
|
H40b .1067 .172 .9051 .059 |
|
O41 .03014 .04650 .41017 .0303 |
|
H41a .0334 -.0070 .4371 .029 |
|
H41b .0046 .082 .4368 .051 |
|
O42 .87103 .14303 .18903 .0352 |
|
H42a .8969 .113 .1981 .050 |
|
H42b .8651 .134 .1413 .035 |
|
O43 .96867 .00773 .24304 .0379 |
|
H43a .9485 -.041 .2583 .038 |
|
H43b .9844 .021 .2860 .051 |
|
O44 .51857 .05720 .14594 .0343 |
|
H44a .5338 .083 .111 .083 |
|
H44b .4816 .073 .1367 .056 |
|
O45 .97420 .18565 .87773 .0448 |
|
H45a .9658 .235 .912 .093 |
|
H45b .0075 .192 .8738 .059 |
|
O46 .94217 .02574 .00379 .0680 |
|
H46a .9136 .0501 .0070 .043 |
|
|
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View JMOL 3-D Structure
|
| |
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