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Laachite |
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Whittle K R, Hyatt N C, Smith K L, Margiolaki I, |
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Berry F J, Knight K S, Lumpkin G R |
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American Mineralogist 97 (2012) 291-298 |
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Combined neutron and X-ray diffraction determination |
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of disorder in doped zirconolite-2M |
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Note: CaZrFeNbO7, model 1 |
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Locality: synthetic |
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_database_code_amcsd 0020829 |
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12.670281 7.378349 11.525772 90 100.66950 90 C2/c |
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atom x y z occ Uiso |
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Ca .37677 .12347 .49708 .01483 |
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Zr .11926 .12832 .974373 .02281 |
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Fe1 .24865 .12406 .74347 .50 .00715 |
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Nb1 .24865 .12406 .74347 .50 .00715 |
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Fe2 .47087 .06952 .25151 .50 .02430 |
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Nb3 .0 .13108 .25 .02371 |
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O1 .30165 .12702 .28512 .0186 |
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O2 .46881 .13738 .09745 .0178 |
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O3 .20436 .08169 .56876 .0107 |
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O4 .39578 .16061 .71542 .0176 |
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O5 .71143 .17661 .58436 .0196 |
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O6 -.00434 .11928 .42021 .0172 |
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O7 .11282 .05607 .79397 .0187 |
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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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Laachite |
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Whittle K R, Hyatt N C, Smith K L, Margiolaki I, |
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Berry F J, Knight K S, Lumpkin G R |
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American Mineralogist 97 (2012) 291-298 |
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Combined neutron and X-ray diffraction determination |
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of disorder in doped zirconolite-2M |
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Note: CaZrFeNbO7, model 2 |
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Locality: synthetic |
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_database_code_amcsd 0020830 |
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12.670281 7.378349 11.525772 90 100.66950 90 C2/c |
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atom x y z occ Uiso |
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Ca .37635 .12246 .49596 .01700 |
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Zr .11908 .12845 .974884 .02392 |
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Nb1 .24863 .12375 .74284 .01296 |
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Fe2 .46956 .06860 .25137 .50 .02149 |
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Fe3 .0 .13058 .25 .00598 |
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O1 .30168 .12885 .28364 .0136 |
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O2 .46909 .14037 .09745 .0154 |
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O3 .20563 .08250 .56867 .0149 |
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O4 .39660 .16677 .71722 .0153 |
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O5 .70941 .18171 .58284 .0135 |
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O6 -.00607 .12100 .41584 .0136 |
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O7 .10921 .05150 .79405 .0189 |
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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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Laachite |
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Whittle K R, Hyatt N C, Smith K L, Margiolaki I, |
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Berry F J, Knight K S, Lumpkin G R |
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American Mineralogist 97 (2012) 291-298 |
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Combined neutron and X-ray diffraction determination |
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of disorder in doped zirconolite-2M |
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Note: CaZrFeNbO7, model 3 |
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Locality: synthetic |
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_database_code_amcsd 0020831 |
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12.670281 7.378349 11.525772 90 100.66950 90 C2/c |
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atom x y z occ Uiso |
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Ca .37665 .12293 .49666 .0177 |
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Zr .11915 .12839 .974528 .0258 |
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Fe1 .24856 .12356 .74309 .21 .0092 |
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Nb1 .24856 .12356 .74309 .79 .0092 |
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Fe2 .46946 .06708 .25155 .50 .0239 |
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Fe3 .0 .13079 .25 .58 .0125 |
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Nb3 .0 .13079 .25 .42 .0125 |
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O1 .30083 .12864 .28376 .0178 |
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O2 .46886 .13961 .09774 .0167 |
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O3 .20485 .08221 .56824 .0125 |
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O4 .39554 .16499 .71682 .0146 |
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O5 .71011 .18073 .58384 .0153 |
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O6 -.00603 .12121 .41724 .0145 |
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O7 .11093 .05351 .79435 .0185 |
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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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Laachite |
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Chukanov N V, Krivovichev S V, Pakhomova A S,Pekov I V,Schafer C, Vigasina M F, Van K V |
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European Journal of Mineralogy 26 (2011) 103-111 |
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Laachite, (Ca,Mn)2Zr2Nb2TiFeO14, a new zirconolite-related mineral from the Eifel |
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volcanic region, Germany |
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Locality: Laach Lake volcano, Eifel region, Germany |
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_database_code_amcsd 0020511 |
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7.3119 14.1790 10.1700 90 90.072 90 C2/c |
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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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Nb1 0 .383135 .25 .44 .00738 .00932 .00521 .00759 0 -.00081 0 |
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Ti1 0 .383135 .25 .40 .00738 .00932 .00521 .00759 0 -.00081 0 |
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Al1 0 .383135 .25 .16 .00738 .00932 .00521 .00759 0 -.00081 0 |
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Nb2 -.25 .75 0 .82 .01035 .01232 .00973 .00900 .00234 -.00182 .00080 |
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Ti2 -.25 .75 0 .18 .01035 .01232 .00973 .00900 .00234 -.00182 .00080 |
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Ti3 0 .882243 .25 .72 .01061 .01009 .01288 .00887 0 .00096 0 |
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Nb3 0 .882243 .25 .28 .01061 .01009 .01288 .00887 0 .00096 0 |
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Ca1 -.5 .631560 .25 .28 .00655 .00549 .00928 .00488 0 .00079 0 |
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Mn1 -.5 .631560 .25 .26 .00655 .00549 .00928 .00488 0 .00079 0 |
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Ce1 -.5 .631560 .25 .16 .00655 .00549 .00928 .00488 0 .00079 0 |
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La1 -.5 .631560 .25 .05 .00655 .00549 .00928 .00488 0 .00079 0 |
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Nd1 -.5 .631560 .25 .05 .00655 .00549 .00928 .00488 0 .00079 0 |
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Th1 -.5 .631560 .25 .14 .00655 .00549 .00928 .00488 0 .00079 0 |
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Y1 -.5 .631560 .25 .06 .00655 .00549 .00928 .00488 0 .00079 0 |
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Ca2 0 .632491 .25 .32 .00837 .00822 .00897 .00793 0 -.00015 0 |
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Mn2 0 .632491 .25 .28 .00837 .00822 .00897 .00793 0 -.00015 0 |
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Ce2 0 .632491 .25 .14 .00837 .00822 .00897 .00793 0 -.00015 0 |
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La2 0 .632491 .25 .05 .00837 .00822 .00897 .00793 0 -.00015 0 |
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Nd2 0 .632491 .25 .05 .00837 .00822 .00897 .00793 0 -.00015 0 |
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Th2 0 .632491 .25 .14 .00837 .00822 .00897 .00793 0 -.00015 0 |
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Y2 0 .632491 .25 .02 .00837 .00822 .00897 .00793 0 -.00015 0 |
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Zr1 -.24980 .483043 .013914 .78 .00988 .01276 .00724 .00963 .00042 -.00252 -.00205 |
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Mn3 -.24980 .483043 .013914 .22 .00988 .01276 .00724 .00963 .00042 -.00252 -.00205 |
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Fe1 -.29920 .24390 -.00901 .34 .05016 .07151 .03084 .04804 -.02850 -.02959 .02942 |
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Mn4 -.29920 .24390 -.00901 .10 .05016 .07151 .03084 .04804 -.02850 -.02959 .02942 |
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Y3 -.29920 .24390 -.00901 .06 .05016 .07151 .03084 .04804 -.02850 -.02959 .02942 |
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O1 -.25248 .62075 .08905 .00894 .00992 .00591 .01099 -.0029 .0026 -.00178 |
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O2 -.03977 .98257 .12119 .01297 .01948 .00731 .01210 .00180 -.01300 .00010 |
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O3 .03600 .48118 .11947 .01699 .00330 .01059 .00741 .00126 -.00825 .00333 |
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O4 -.2521 .13947 .10165 .01282 .01320 .01238 .01289 -.0006 -.0001 -.00182 |
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O5 -.05679 .78155 .12714 .01263 .02337 .00358 .01089 -.00462 -.00944 .00101 |
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O6 .05878 .28280 .12530 .01353 .01441 .0171 .00911 .00008 .00200 -.00385 |
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O7 -.24932 .38714 .17805 .01417 .00880 .01885 .01486 .0003 -.0044 .00629 |
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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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