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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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Calzirtite |
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Sinclair W, Eggleton R A, McLaughlin G M |
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American Mineralogist 71 (1986) 815-818 |
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Structure refinement of calzirtite from Jacupiranga, Brazil |
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_database_code_amcsd 0001034 |
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15.094 15.094 10.043 90 90 90 I4_1/acd |
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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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Zr1 .01264 .01264 .25 .5 .0140 .0140 .0073 -.0064 .0011 -.0011 |
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Ti2 .16809 .16809 .25 .75 .0065 .0065 .0060 .0001 -.0006 .0006 |
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Fe2 .16809 .16809 .25 .1 .0065 .0065 .0060 .0001 -.0006 .0006 |
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Nb2 .16809 .16809 .25 .15 .0065 .0065 .0060 .0001 -.0006 .0006 |
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Ca3 .33281 .33281 .25 .0069 .0069 .0074 .0001 -.0007 .0007 |
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Zr4 .16152 .01780 .48578 .0047 .0041 .0051 .0002 .0010 -.0001 |
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O1 .25 .2130 .125 .008 .014 .011 0 0 -.0030 |
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O2 .25 .4303 .125 .008 .008 .006 0 0 .0000 |
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O3 .2433 .0776 .3309 .017 .009 .010 -.0060 .0010 .0000 |
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O4 .1135 .0827 .1236 .014 .011 .011 -.0020 .0000 .0000 |
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O5 .0655 .0795 .6193 .017 .008 .007 -.0020 -.0010 .0000 |
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ScAlO3 |
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Sinclair W, Eggleton R A, Ringwood A E |
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Zeitschrift fur Kristallographie 149 (1979) 307-314 |
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Crystal synthesis and structure refinement of high-pressure ScAlO3 perovskite |
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_database_code_amcsd 0010808 |
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4.9355 5.2313 7.2007 90 90 90 Pbnm |
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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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Sc .9793 .0701 .25 .35 .0029 .0029 .0022 -.00025 0 0 |
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Al 0 .5 0 .29 .0022 .0028 .0018 -.00003 .00009 .00009 |
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O1 .1196 .4551 .25 .34 .0034 .0036 .0014 -.0009 0 0 |
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O2 .6906 .3061 .0611 .37 .0029 .0032 .0023 -.0004 .0003 -.0004 |
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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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