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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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| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
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Bavenite |
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Cannillo E, Coda A, Fagnani G |
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Acta Crystallographica 20 (1966) 301-309 |
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The crystal structure of bavenite |
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_database_code_amcsd 0009299 |
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23.19 5.005 19.39 90 90 90 Cmcm |
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atom x y z Biso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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Ca .0842 .2425 .1524 1.29 .01440 .02234 .01225 .00000 .00000 .00125 |
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Be2 .1252 .8218 .25 1.37 .02402 .01597 .01210 .00389 0 0 |
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Al4 .0958 .5 0 .97 .01000 .01689 .01000 0 0 .00024 |
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Si1 0 .7802 .25 .77 .00490 .01440 .01000 0 0 0 |
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Si3 0 .7227 .1047 .92 .01000 .01690 .00810 0 0 0 |
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Si5 .1704 0 0 .94 .00810 .01956 .00813 0 0 .00060 |
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Si6 .2141 .8539 .1428 .81 .00816 .01433 .00810 -.00065 .00000 .00000 |
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O1 0 .5769 .1830 .88 .01690 .00758 .00881 0 0 -.00169 |
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O2 0 .0302 .1139 1.36 .01690 .02250 .01210 0 0 .00000 |
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O3 .0572 .5976 .0718 1.47 .01902 .02371 .01300 .00352 .00485 -.00035 |
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O4 .1314 .2298 .0361 1.29 .01618 .01952 .01325 .00335 .00218 .00238 |
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O5 .2081 .8636 .0598 1.21 .01381 .01827 .01390 .00255 -.00131 -.00022 |
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O6 .2337 .5575 .1646 1.18 .01058 .02129 .01290 -.00102 .00056 .00343 |
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O7 .1547 .9245 .1799 1.14 .01396 .01588 .01344 -.00135 .00072 .00123 |
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O8 .1211 .4868 .25 1.22 .01059 .01631 .01960 -.00192 0 0 |
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O9 .0586 .9504 .25 .91 .00813 .01210 .01440 .00034 0 0 |
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H .100 .267 .25 |
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| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
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