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Bavenite |
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Armstrong J A, Friis H, Lieb A, Finch A A, Weller M T |
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American Mineralogist 95 (2010) 519-526 |
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Combined single-crystal X-ray and neutron powder diffraction structure analysis |
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exemplified through full structure determinations of |
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framework and layer beryllate minerals |
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Locality: Ilimaussaq alkaline complex, South Greenland |
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_database_code_amcsd 0005039 |
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23.1965 4.9741 19.4221 90 90 90 Cmcm |
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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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Ca1 .08223 .25504 .15368 .01166 .0130 .0167 .0053 -.0029 -.0004 .0007 |
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Si1T1 0 .7747 .25 .0091 .0079 .0123 .0071 0 0 0 |
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Be1T2 .1243 .8228 .25 .01079 .009 .017 .007 .001 0 0 |
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BeT3 0 .7213 .10447 .5 .00593 .0053 .0102 .0023 0 0 .0003 |
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AlT3 0 .7213 .10447 .25 .00593 .0053 .0102 .0023 0 0 .0003 |
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SiT3 0 .7213 .10447 .25 .00593 .0053 .0102 .0023 0 0 .0003 |
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SiT4 .09395 .5 0 .75 .01079 .0133 .0137 .0054 0 0 .0000 |
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AlT4 .09395 .5 0 .25 .01079 .0133 .0137 .0054 0 0 .0000 |
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Si3T5 .17045 0 0 .00943 .0092 .0146 .0045 0 0 -.0014 |
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Si4T6 .21395 .8627 .14410 .0084 .0092 .0123 .0037 -.0002 .0003 .0002 |
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O1 0 .5747 .18217 .00885 .0079 .0134 .0052 0 0 -.0010 |
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O2 0 .0360 .10927 .01115 .0110 .0139 .0085 0 0 .0015 |
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O3 .05783 .5960 .06927 .01223 .0120 .0162 .0085 .0016 .0030 -.0007 |
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O4 .13132 .2378 .03387 .01215 .0132 .0163 .0070 .0016 .0008 -.0034 |
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O5 .20858 .8728 .06086 .01121 .0123 .0163 .0051 .0000 -.0002 .0004 |
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O6 .23302 .5612 .16604 .01084 .0117 .0130 .0079 -.0001 .0022 .0010 |
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O7 .15420 .9410 .18013 .01063 .0124 .0136 .0058 .0013 .0026 .0019 |
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O8 .12101 .4963 .25 .0099 .0094 .013 .0077 .0000 0 0 |
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O9 .05790 .9578 .25 .00924 .0095 .0141 .0041 .0004 0 0 |
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H1 .3413 .938 .25 .019 |
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H2 0 .099 .069 .5 .028 |
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Leifite |
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Armstrong J A, Friis H, Lieb A, Finch A A, Weller M T |
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American Mineralogist 95 (2010) 519-526 |
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Combined single-crystal X-ray and neutron powder diffraction structure analysis |
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exemplified through full structure determinations of |
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framework and layer beryllate minerals |
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Locality: Vesle Aroya, Langesundsfjord, Norway |
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_database_code_amcsd 0005040 |
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14.3446 14.3446 4.8455 90 90 120 P-3m1 |
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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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Na1 .7508 .2492 .2019 .01395 .014 .014 .013 .006 .0009 -.0009 |
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K1Na2 0 0 0 .4600 .00953 .013 .013 .003 .006 0 0 |
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Na2O6 0 0 .5 .2000 .030 .013 .013 .003 .006 0 0 |
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Si1A 0 .21634 .5 .5567 .01242 .009 .0058 .0137 -.0032 -.0015 -.0008 |
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Al1B 0 .21634 .5 .4433 .01242 .009 .0058 .0137 -.0032 -.0015 -.0008 |
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Si2 0 .34374 0 .01243 .011 .0108 .0154 .0056 -.0002 -.0001 |
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Si3 .44746 .55254 .30616 .00777 .0083 .0083 .0079 .0051 -.0000 .0000 |
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Be1 1/3 2/3 .3685 .01543 .020 .020 .006 .0100 0 0 |
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O1 .10022 .89978 .3903 .02148 .018 .018 .012 -.004 -.0009 .0009 |
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O2 .30901 .26112 .2495 .01413 .017 .008 .017 .0055 .0067 .0044 |
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O3 .35849 .45743 .1026 .00813 .009 .009 .012 .009 .0010 -.0016 |
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O4 .5 0 .5 .01099 .014 .013 .006 .007 .0024 .005 |
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O5 .39389 .60612 .4835 .00718 .008 .008 .007 .005 .0022 -.0022 |
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F 1/3 2/3 .0397 .01015 .012 .012 .008 .0057 0 0 |
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Nabesite |
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Armstrong J A, Friis H, Lieb A, Finch A A, Weller M T |
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American Mineralogist 95 (2010) 519-526 |
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Combined single-crystal X-ray and neutron powder diffraction structure analysis |
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exemplified through full structure determinations of |
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framework and layer beryllate minerals |
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Locality: Kvanefjeld, Ilimaussaq alkaline complex, South Greenland |
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_database_code_amcsd 0005041 |
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9.7128 10.1352 11.8919 90 90 90 P2_12_12_1 |
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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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Na1 .02305 .19135 .81969 .0124 .0102 .0127 .0144 .0019 -.0014 -.0038 |
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Na2 .36397 .25068 .74081 .01603 .0176 .0124 .0180 .0005 -.0016 .0009 |
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Be1 .2419 .2631 .25732 .00681 .0061 .0074 .0070 .0010 -.0018 .0005 |
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Si1 .07752 .35377 .06705 .00566 .0055 .0049 .0066 .00038 -.0005 .0004 |
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Si2 .40206 .36422 .44736 .00574 .0058 .0047 .0067 -.00062 -.00018 -.0004 |
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Si3 .28527 .14862 .03361 .00577 .0056 .0049 .0067 .00025 -.0001 -.00018 |
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Si4 .20469 .14805 .48034 .00574 .0057 .0048 .0067 -.00071 -.0002 .00014 |
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O1 .11450 .34306 .19655 .00713 .0069 .0066 .0079 .0014 -.0012 -.0004 |
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O2 .11804 .49547 .01178 .00873 .0110 .0059 .0093 .0001 -.0001 .0008 |
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O3 -.08718 .33002 .05361 .00797 .0071 .0090 .0079 -.0001 .0000 .0008 |
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O4 .15832 .24267 -.00831 .00693 .0080 .0060 .0068 .0003 -.0005 -.0002 |
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O5 .34677 .36601 .32177 .00707 .0077 .0051 .0084 -.0009 -.0010 .0001 |
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O6 .56498 .32750 .44779 .00871 .0072 .0104 .0086 .0002 -.0002 -.0018 |
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O7 .31877 .25543 .52376 .00667 .0078 .0055 .0067 .0001 -.0001 -.0003 |
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O8 .32601 .18187 .15891 .00755 .0071 .0073 .0082 .0012 -.0006 -.0000 |
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O9 .23591 -.00391 .01777 .00805 .0082 .0067 .0093 -.0005 .0011 -.0005 |
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O10 .18103 .15696 .34853 .0084 .0090 .0077 .0085 -.0018 -.0014 .0003 |
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Ow1 .21315 .07221 .76340 .931 .00648 .0110 .0039 .0045 .0035 -.0027 -.0008 |
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Ow2 .15355 .37184 .74025 .953 .00968 .0149 .0065 .0077 .0006 -.0021 -.0016 |
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Ow3 -.06814 .02190 .95231 .951 .013 .0136 .0127 .0127 -.0032 -.0024 .0007 |
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Ow4 .47553 .43982 .80646 .931 .00976 .0109 .0074 .0110 .0025 .0002 .0059 |
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H1 .250 .003 .807 .931 .055 |
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H2 .181 .030 .6983 .931 .076 |
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H3 .158 .4514 .781 .953 .055 |
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H4 .099 .384 .6757 .953 .092 |
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H5 -.1577 .021 -.018 .951 .079 |
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H6 -.015 .018 1.018 .951 .116 |
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H7 .442 .5172 .7727 .931 .025 |
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H8 .5524 .426 .7601 .931 .051 |
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Metaschoepite |
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Weller M T, Light M E, Gelbrich T |
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Acta Crystallographica B56 (2000) 577-583 |
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Structure of uranium (VI) oxide dihydrate UO3*2H2O; synthetic meta-schoepite |
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(UO2)4O(OH)6*5H2O |
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Locality: synthetic |
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Sample: T = 150 K |
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_database_code_amcsd 0009921 |
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14.6861 13.9799 16.7063 90 90 90 Pbcn |
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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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U1 .23453 .74724 .36301 .01561 .0283 .0136 .0049 -.0004 -.0002 -.0006 |
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U2 .29656 .77012 .59321 .01655 .0292 .0131 .0074 .0008 -.0012 -.0012 |
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U3 .25426 .51155 .22973 .01706 .0320 .0135 .0057 .0002 -.0001 .0001 |
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U4 .25432 .51460 .50131 .01630 .0296 .0126 .0068 -.0008 .0016 .0007 |
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O1 .1802 .7479 .5935 .032 |
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O2 .1438 .4529 .2244 .028 |
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O3 .1293 .7449 .4127 .026 |
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O4 .4167 .7849 .5914 .022 |
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O5 .3642 .5633 .2359 .026 |
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O6 .1416 .5579 .5179 .023 |
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O7 .3385 .7524 .3101 .034 |
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O8 .3692 .4724 .4845 .025 |
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O9 .2652 .9236 .6079 .019 |
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OH10 .2028 .3615 .4591 .019 |
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OH11 .3125 .6719 .4737 .016 |
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OH12 .2152 .5667 .3635 .021 |
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OH13 .3121 .6007 .6270 .019 |
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OH14 .1846 .6852 .2342 .022 |
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OH15 .1863 .8888 .3066 .018 |
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Wat16 0 .7609 .25 .049 |
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Wat17 .5015 .4409 .1386 .048 |
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Wat18 -.0253 .6223 .5870 .060 |
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Wat19 .0314 .5621 .3391 .046 |
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Wat20 -.0119 .8529 .5792 .081 |
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Wat21 .517 .758 .287 .5 .0976 |
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CaB8O11(OH)4 |
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Wiggin S B, Weller M T |
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Acta Crystallographica E61 (2005) i243-i245 |
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Redetermination of CaB8O11(OH)4 at low temperature |
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Note: T = 120 K |
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Locality: synthetic |
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_database_code_amcsd 0010461 |
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7.481 8.2693 9.859 90 108.76 90 P2_1 |
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atom x y z Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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Ca .60200 .29083 .27828 .01030 .0114 .0098 .0096 .0003 .00327 -.0004 |
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B1 .1035 .2765 .2720 .0113 .0134 .0077 .0125 .0017 .0038 -.0002 |
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B2 .0908 .2695 .5216 .0114 .0106 .0130 .0108 .0025 .0037 .0016 |
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B3 .3787 .1696 .7189 .0086 .0082 .0079 .0096 -.0014 .0028 -.0012 |
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B4 .4671 .1318 .9806 .0095 .0081 .0114 .0081 .0012 .0015 .0006 |
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B5 .5905 .3827 .9050 .0092 .0096 .0100 .0077 -.0015 .0025 -.0010 |
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B6 .8931 .3814 .8517 .0121 .0111 .0117 .0125 -.0002 .0024 -.0006 |
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B7 .5944 .3830 .6449 .0087 .0104 .0091 .0061 -.0001 .0017 -.0018 |
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B8 .4913 .1220 .5148 .0099 .0073 .0107 .0105 .0027 .0010 .0022 |
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O1 .2331 .3060 .20108 .0141 .0138 .0197 .0082 .0015 .0025 .0029 |
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O2 -.0882 .2699 .2085 .0166 .0120 .0257 .0108 .0016 .0021 .0009 |
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O3 .1776 .2518 .41723 .0137 .0088 .0214 .0105 .0030 .0027 .0016 |
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O4 -.0921 .3203 .48254 .0202 .0140 .0376 .0091 .0075 .0039 .0012 |
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O5 .1892 .2394 .66179 .0116 .0101 .0132 .0120 .0016 .0039 .0000 |
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O6 .3931 .0722 .84528 .0105 .0125 .0101 .0089 -.0027 .0035 -.0001 |
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O7 .5296 .2872 .00614 .0102 .0130 .0085 .0094 .0003 .0040 -.0004 |
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O8 .5214 .3078 .75752 .0092 .0136 .0068 .0076 -.0032 .0037 -.0010 |
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O9 .4256 .0600 .61924 .0094 .0113 .0088 .0086 -.0010 .0038 -.0001 |
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O10 .5179 .5466 .89685 .0108 .0139 .0093 .0087 .0015 .0029 .0003 |
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O11 .7977 .3809 .94971 .0124 .0119 .0159 .0089 .0013 .0026 .0003 |
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O12 .8015 .4038 .70949 .0117 .0114 .0120 .0115 .0001 .0035 .0013 |
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O13 .5652 .2750 .52450 .0101 .0112 .0093 .0099 -.0012 .0038 -.0022 |
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O14 .0848 .3566 .9032 .0190 .0095 .0366 .0108 .0043 .0030 .0018 |
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O15 .4999 .0372 .39748 .0107 .0123 .0107 .0082 -.0013 .0017 -.0013 |
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H1 .191 .320 .109 .029 |
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H2 -.120 .300 .119 .047 |
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H4 -.127 .337 .560 .061 |
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H14 .130 .314 .827 .054 |
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