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Fluorapophyllite |
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Prince E |
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American Mineralogist 56 (1971) 1243-1251 |
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Refinement of the crystal structure of apophyllite III. Determination of the |
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hydrogen positions by neutron diffraction |
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_database_code_amcsd 0000254 |
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8.96 8.96 15.80 90 90 90 P4/mnc |
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atom x y z occ B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
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K 0 0 .5 .004360 .004360 .003805 0 0 0 |
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Ca .1110 .2473 0 .002585 .002460 .000791 -.000249 0 0 |
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Si .2267 .0866 .1896 .001308 .001775 .000661 -.000062 -.000035 .000106 |
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O1 .3636 .1364 .25 .001993 .001993 .000851 -.000062 -.000353 -.000353 |
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O2 .0846 .1897 .2169 .001837 .003332 .001382 .001059 -.000194 -.000459 |
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O3 .2657 .1018 .0924 .003394 .003270 .000431 -.000031 -.000053 -.000035 |
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F 0 0 0 .001744 .001744 .001612 0 0 0 |
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O4 .2154 .4500 .0893 .007629 .003519 .001472 -.000187 .000194 -.000512 |
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H1 .4490 .1730 .0889 .006228 .008097 .002604 -.000311 .000636 -.000106 |
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H2 .2244 .4255 .1481 .875 .015570 .008097 .001302 .000000 -.000883 .000177 |
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H3 0 0 .0651 .500 .022110 .022110 .002804 0 0 0 |
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Apophyllite-(KF) |
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Prince E |
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American Mineralogist 56 (1971) 1243-1251 |
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Refinement of the crystal structure of apophyllite III. Determination of the |
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hydrogen positions by neutron diffraction |
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_database_code_amcsd 0000257 |
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8.96 8.96 15.80 90 90 90 P4/mnc |
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atom x y z occ B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
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K 0 0 .5 .004360 .004360 .003805 0 0 0 |
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Ca .1110 .2473 0 .002585 .002460 .000791 -.000249 0 0 |
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Si .2267 .0866 .1896 .001308 .001775 .000661 -.000062 -.000035 .000106 |
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O1 .3636 .1364 .25 .001993 .001993 .000851 -.000062 -.000353 -.000353 |
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O2 .0846 .1897 .2169 .001837 .003332 .001382 .001059 -.000194 -.000459 |
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O3 .2657 .1018 .0924 .003394 .003270 .000431 -.000031 -.000053 -.000035 |
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F 0 0 0 .001744 .001744 .001612 0 0 0 |
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O4 .2154 .4500 .0893 .007629 .003519 .001472 -.000187 .000194 -.000512 |
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H1 .4490 .1730 .0889 .006228 .008097 .002604 -.000311 .000636 -.000106 |
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H2 .2244 .4255 .1481 .875 .015570 .008097 .001302 .000000 -.000883 .000177 |
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H3 0 0 .0651 .500 .022110 .022110 .002804 0 0 0 |
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Orthoclase |
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Prince E, Donnay G, Martin R F |
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American Mineralogist 58 (1973) 500-507 |
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Neutron diffraction refinement of an ordered orthoclase structure |
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_database_code_amcsd 0000320 |
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8.5632 12.963 7.2099 90 116.073 90 C2/m |
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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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Si1 .0095 .1842 .2247 .5 .017478 .012538 .011905 -.002913 .007472 -.001900 |
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Al1 .0095 .1842 .2247 .5 .017478 .012538 .011905 -.002913 .007472 -.001900 |
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Si2 .7085 .1176 .3446 .017478 .012032 .013932 .000253 .006966 .000380 |
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K .2840 0 .1388 .018998 .030396 .025330 0 .006586 0 |
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OA(1) 0 .1451 0 .026977 .019504 .023810 0 .012032 0 |
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OA(2) .6365 0 .2853 .024570 .012285 .019378 0 .004179 0 |
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OB .8256 .1459 .2279 .027610 .031030 .028243 -.003040 .018618 .002026 |
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OC .0353 .3118 .2599 .021024 .017731 .022164 -.003800 .008106 -.004559 |
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OD .1818 .1252 .4080 .024190 .020264 .012665 .001773 .002913 .001646 |
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Cuprospinel |
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Prince E, Treuting R G |
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Acta Crystallographica 9 (1956) 1025-1028 |
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The structure of tetragonal copper ferrite |
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Locality: synthetic |
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Note: cell extrapolated from tetrahedra description |
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_database_code_amcsd 0009195 |
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5.8 5.8 8.73 90 90 90 *I4_1/amd |
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0 -.25 .125 |
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atom x y z occ |
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CuB 0 0 .5 .5 |
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FeB 0 0 .5 .5 |
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FeA 0 .75 .125 |
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O 0 .016 .250 |
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In0.12 Li1.12 O12 P3 Ti1.88 |
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Tran Q, Hamdoune S, Soubeyroux J, Prince E |
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Journal of Solid State Chemistry 72 (1988) 309-315 |
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Neutron powder diffraction study of solid solution Li1+x Ti2-x Inx P3 O12 |
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_cod_database_code 1008366 |
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_database_code_amcsd 0016276 |
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8.5476 8.5476 20.9512 90 90 120 R-3c |
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atom x y z occ |
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O1 .1806 .9950 .1903 |
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O2 .1892 .1652 .0813 |
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P1 .2918 0 .25 |
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Ti1 0 0 .1422 .940 |
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In1 0 0 .1422 .060 |
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Li1 0 0 0 .951 |
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Li2 -.3128 0 .25 .031 |
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Li3 -.3668 0 .25 .030 |
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In0.15 Li1.15 O12 P3 Ti1.85 |
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Tran Qui D, Hamdoune S, Soubeyroux J, Prince E |
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Journal of Solid State Chemistry 72 (1988) 309-315 |
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Neutron Powder Diffraction Study of Solid Solution Li1+x Ti2-x Inx P3 O12 |
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_cod_database_code 1008367 |
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_database_code_amcsd 0016277 |
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8.5604 8.5604 21.0219 90 90 120 R-3c |
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atom x y z occ |
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O1 .1862 .9941 .1908 |
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O2 .1893 .1657 .0816 |
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P1 .2917 0 .25 |
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Ti1 0 0 .1441 .925 |
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In1 0 0 .1441 .075 |
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Li1 0 0 0 .969 |
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Li2 -.3036 0 .25 .031 |
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Li3 -.3704 0 .25 .030 |
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| Download AMC data (View Text File)
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