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Dumortierite |
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Evans R J, Fyfe C A, Groat L A, Lam A E |
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American Mineralogist 97 (2012) 329-340 |
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MAS NMR measurements and ab initio calculations of the 29Si chemical |
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shifts in dumortierite and holtite |
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Locality: Madagascar |
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_database_code_amcsd 0020826 |
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4.6882 11.7924 20.1856 90 90 90 Pnma |
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atom x y z occ U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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Al1a .350 .75 .2495 .28 |
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Al1 .40 .75 .2496 .23 |
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Al1b .443 .75 .2508 .24 |
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Al2 .55789 .61031 .47248 .988 .0050 .0051 .0049 -.0001 -.0003 -.0002 |
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Al3 .05981 .49095 .43096 .987 .0049 .0055 .0047 -.0001 -.0001 .0000 |
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Al4 .05727 .35835 .28888 .996 .0078 .0066 .0064 .0011 -.0008 -.0001 |
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Si1 .08701 .75 .40557 .979 .0043 .0041 .0082 0 -.0002 0 |
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Si2 .58718 .52457 .32814 .982 .0049 .0073 .0048 -.0011 .0001 .0001 |
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B .2255 .25 .41611 .0059 .0080 .0065 0 .0004 0 |
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O1 .3769 .75 .45396 .0060 .0051 .0089 0 -.0013 0 |
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O2 .1492 .75 .32597 .0108 .0146 .0097 0 .0023 0 |
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O3 .8955 .63932 .42430 .0054 .0051 .0072 .0002 .0005 -.0002 |
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O4 .3997 .43611 .28257 .0057 .0076 .0056 -.0010 .0005 -.0002 |
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O5 .3951 .55031 .39346 .0059 .0073 .0050 -.0007 .0002 -.0007 |
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O6 .8808 .45421 .35013 .0066 .0086 .0057 -.0016 -.0005 .0007 |
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O7 .6478 .63967 .28673 .0111 .0108 .0127 .0017 .0014 -.0016 |
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O8 .1621 .25 .35067 .0122 .0056 .0056 0 -.0021 0 |
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O9 .2549 .35110 .44807 .0086 .0056 .0061 -.0005 -.0017 .0005 |
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O10 .7611 .25 .27214 .0068 .0069 .0105 0 -.0004 0 |
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O11 .7503 .46631 .48798 .0048 .0056 .0049 .0002 .0002 -.0002 |
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Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink)
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