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Zirkelite |
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Sinclair W, Eggleton R A |
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American Mineralogist 67 (1982) 615-620 |
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Structure refinement of zirkelite from Kaiserstuhl, West Germany |
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_database_code_amcsd 0000869 |
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12.431 7.224 11.483 90 100.33 90 C2/c |
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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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Ca1 .3752 .1245 .4971 .870 0.020 0.019 0.029 0.003 0.005 0.004 |
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Th1 .3752 .1245 .4971 .130 0.020 0.019 0.029 0.003 0.005 0.004 |
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Zr2 .1210 .2161 -.0239 .850 0.017 0.012 0.023 0.002 0.004 0.001 |
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Ti2 .1210 .2161 -.0239 .150 0.017 0.012 0.023 0.002 0.004 0.001 |
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Fe3 .25 .1252 .7450 .125 0.019 0.017 0.021 -.001 0.005 0 |
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Ti3 .25 .1252 .7450 .375 0.019 0.017 0.021 -.001 0.005 0 |
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Nb3 .25 .1252 .7450 .350 0.019 0.017 0.021 -.001 0.005 0 |
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Zr3 .25 .1252 .7450 .150 0.019 0.017 0.021 -.001 0.005 0 |
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Fe4 .4788 .0892 .2509 .330 0.056 0.062 0.009 -.003 -.002 -.004 |
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Ti4 .4788 .0892 .2509 .170 0.056 0.062 0.009 -.003 -.002 -.004 |
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Ti5 0 .1279 .25 .720 0.020 0.020 0.020 0 0.002 0 |
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Nb5 0 .1279 .25 .280 0.020 0.020 0.020 0 0.002 0 |
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O1 .3087 .1243 .2864 0.062 0.013 0.042 -.004 0.007 -.007 |
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O2 .4693 .1373 .0891 0.028 0.024 0.051 0.002 0.004 0.002 |
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O3 .2070 .0857 .5687 0.030 0.028 0.048 -.007 -.001 -.007 |
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O4 .3957 .1665 .7151 0.035 0.041 0.036 -.010 0.005 -.000 |
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O5 .7121 .1700 .5821 0.034 0.027 0.031 0.000 -.004 0.007 |
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O6 -.0024 .1157 .4189 0.031 0.028 0.035 0.001 0.010 0.005 |
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O7 .1086 .0653 .7917 0.026 0.043 0.041 -.014 -.001 0.003 |
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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 (permalink) |
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Zirkelite |
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Mazzi F, Munno R |
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American Mineralogist 68 (1983) 262-276 |
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Calciobetafite (new mineral of the pyrochlore group) and related minerals from |
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Campi Flegrei, Italy; crystal structures of polymignyte and zirkelite: |
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comparison with pyrochlore and zirconolite |
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Note: B(2,3) for Ti61 has been changed to satisfy symmetry constraints |
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_database_code_amcsd 0000893 |
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7.287 7.287 16.886 90 90 120 P3_121 |
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atom x y z occ Biso B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
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Ca81 .8324 0 1/3 .590 0.0038 0.0030 0.0017 0.0015 -.0003 -.0006 |
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Na81 .8324 0 1/3 .060 0.0038 0.0030 0.0017 0.0015 -.0003 -.0006 |
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Th81 .8324 0 1/3 .015 0.0038 0.0030 0.0017 0.0015 -.0003 -.0006 |
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Ce81 .8324 0 1/3 .345 0.0038 0.0030 0.0017 0.0015 -.0003 -.0006 |
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Ca82 .3295 0 1/3 .25 0.0016 0.0064 0.0016 0.0032 0.0002 0.0004 |
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Na82 .3295 0 1/3 .25 0.0016 0.0064 0.0016 0.0032 0.0002 0.0004 |
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Th82 .3295 0 1/3 .25 0.0016 0.0064 0.0016 0.0032 0.0002 0.0004 |
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Ce82 .3295 0 1/3 .25 0.0016 0.0064 0.0016 0.0032 0.0002 0.0004 |
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Zr7 .1653 .6676 .0166 0.0035 0.0042 0.0010 0.0020 -.0006 -.0004 |
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Ti61 .333 0 5/6 .780 0.0076 0.0086 0.0006 0.0043 -.0011 -.0022 |
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Nb61 .333 0 5/6 .214 0.0076 0.0086 0.0006 0.0043 -.0011 -.0022 |
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Ta61 .333 0 5/6 .006 0.0076 0.0086 0.0006 0.0043 -.0011 -.0022 |
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Ti62 .497 .334 .1640 .690 0.0048 0.0045 0.0005 0.0021 0.0009 0.0003 |
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Nb62 .497 .334 .1640 .155 0.0048 0.0045 0.0005 0.0021 0.0009 0.0003 |
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Ta62 .497 .334 .1640 .155 0.0048 0.0045 0.0005 0.0021 0.0009 0.0003 |
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Fe5 .044 .894 .169 .5 0.0267 0.0334 0.0001 0.0179 -.0016 -.0017 |
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O1 .595 .634 .1428 1.0 |
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O2 .010 .820 .0579 0.7 |
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O3 .527 .314 .0488 1.5 |
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O4 .202 .227 .1442 1.4 |
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O5 .532 .890 .0536 1.2 |
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O6 .947 .312 .0540 0.7 |
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O7 .207 .616 .1425 1.2 |
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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 (permalink) |
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