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Calderonite |
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Gonzalez del Tanago J, La Iglesia A, Rius J, Santin S F |
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American Mineralogist 88 (2003) 1703-1708 |
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Calderonite, a new lead-iron-vanadate of the brackebuschite group |
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_database_code_amcsd 0003183 |
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7.649 6.101 8.904 90 112.23 90 P2_1/m |
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atom x y z occ Uiso |
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VT1 .5587 3/4 .8250 .977 .010 |
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VT2 .9601 3/4 .6621 .935 .010 |
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FeM1 0 0 0 .010 |
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PbM2 -.2614 3/4 .2554 .979 .024 |
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PbM3 .3227 3/4 .3970 .958 .032 |
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O1 .4923 .9783 .7061 .024 |
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O2 .4525 3/4 .9556 .040 |
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O3 .8084 3/4 .9431 .018 |
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O4 .7299 3/4 .5449 .036 |
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O5 -.0106 .0167 .2193 .020 |
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O6 .0760 3/4 .5352 .029 |
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OH7 .1855 3/4 .0810 .015 |
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Sanjuanite |
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Colombo F, Rius J, Pannunzio-Miner E V, Pedregosa J C, Cami G E, Carbonio R E |
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The Canadian Mineralogist 49 (2011) 835-847 |
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Sanjuanite: Ab Initio crystal-structure solution from laboratory |
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powder-diffraction data, complemented by FTIR spectroscopy and DT-TG analyses |
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Locality: Pensylvanian slates belonging to Los Jejenes Formation at the |
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Pocito Department, San Juan Province, Argentina |
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_database_code_amcsd 0018459 |
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13.9163 17.2422 6.1125 90 98.255 90 P2_1/n |
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atom x y z Biso |
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Al1 -.1099 .1155 .5944 4.1 |
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Al2 .1809 .0688 .2090 4.1 |
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P .1212 .0463 .6855 4.1 |
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S .1264 .3459 .4154 4.1 |
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O1 .0730 .3868 .5733 4.1 |
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O2 .1157 .3795 .1902 4.1 |
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O3 .2312 .3494 .5123 4.1 |
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O4 .0968 .2635 .3956 4.1 |
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O5 .1090 -.0425 .6397 4.1 |
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O6 .1781 .0826 .5138 4.1 |
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O7 .0276 .1010 .6646 4.1 |
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O8 .1748 .0547 .9249 4.1 |
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OH9 -.1507 .0399 .7903 4.1 |
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Wat10 -.0790 .1981 .4080 4.1 |
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Wat11 -.2432 .1385 .4860 4.1 |
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Wat12 -.1104 .1930 .8185 4.1 |
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Wat13 .3208 .0524 .2296 4.1 |
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Wat14 .0469 .0993 .1403 4.1 |
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Wat15 .2149 .1798 .1860 4.1 |
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Wat16 -.0173 .3300 .8685 8.5 |
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Wat17 -.1028 .4512 .2361 8.5 |
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Wat18 .3053 .1940 .8001 8.5 |
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RUB-7 |
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Rziha T, Gies H, Rius J |
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European Journal of Mineralogy 8 (1996) 675-686 |
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RUB-7, a new synthetic manganese oxide structure type |
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with a 2x4 tunnel |
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_database_code_amcsd 0006630 |
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14.191 2.851 24.343 90 91.29 90 C2/m |
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atom x y z occ Biso |
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Rb1a .24 .78 .36 .75 2.4 |
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Rb1b .25 .51 .31 .23 2.4 |
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Rb2a .27 .79 .22 .38 2.4 |
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Rb2b .26 .20 .14 .72 2.4 |
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Mn1 -.007 .5 .094 .6 |
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Mn2 .006 0 .202 .6 |
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Mn3 -.002 .5 .303 .6 |
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Mn4 -.002 0 .405 .6 |
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Mn5 .165 .5 .496 .6 |
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Mn6 .162 0 .011 .6 |
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O1 .082 0 .068 1.0 |
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O2 .077 .5 .170 1.0 |
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O3 .060 0 .270 1.0 |
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O4 .058 .5 .382 1.0 |
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O5 .121 0 .458 1.0 |
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O6 .276 .5 .455 1.0 |
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O7 .417 0 .433 1.0 |
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O8 .426 .5 .330 1.0 |
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O9 .439 0 .232 1.0 |
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O10 .442 .5 .125 1.0 |
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O11 .237 .5 .046 1.0 |
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O12 .378 0 .037 1.0 |
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Kanemite |
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Vortmann S, Rius J, Marler B, Gies H |
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European Journal of Mineralogy 11 (1999) 125-134 |
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Structure solution from powder data of the hydrous layer |
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silicate kanemite, a precursor of the industrial ion exchanger SKS-6 |
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_database_code_amcsd 0006765 |
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4.946 20.510 7.277 90 90 90 Pbcn |
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atom x y z Uiso |
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Si .0464 .2923 -.0382 .014 |
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O1 0 .6888 .25 .025 |
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O2 .3575 .2673 -.0151 .025 |
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O3 .0036 .3581 .0780 .025 |
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Na 0 .0128 .25 .034 |
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Wat4 .01317 .0780 -.0290 .044 |
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Wat5 0 .5396 .25 .12 |
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Tinticite |
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Rius J, Louer D, Louer M, Gali S, Melgarejo J C |
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European Journal of Mineralogy 12 (2000) 581-588 |
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Structure solution from powder data of the phosphate hydrate tinticite |
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_database_code_amcsd 0006835 |
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7.965 9.999 7.644 103.94 115.91 67.86 P-1 |
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atom x y z occ Biso |
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Fe1 .2920 .0136 .0108 1.2 |
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Fe2 .3578 .4898 .7338 .86 1.2 |
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Fe3 0 0 1/2 .7 1.2 |
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Fe4 .0339 .5133 .2192 .46 1.2 |
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P1 -.0181 .2071 .2146 .81 1.2 |
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V1 -.0181 .2071 .2146 .19 1.2 |
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O1 .1887 .1477 .2025 1.2 |
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O2 -.1182 .3762 .2062 1.2 |
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O3 .0267 .1698 .4310 1.2 |
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Wat4 -.1504 .1198 .0539 1.2 |
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P2a .4001 .3130 .0620 .5 1.2 |
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O5a .4144 .3739 -.0950 1.2 |
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O6a .1825 .3835 .0480 1.2 |
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O7a .5342 .3724 .2748 1.2 |
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Wat8a .4860 .1471 .0744 1.2 |
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P2b .7664 .2645 .6314 .5 1.2 |
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Wat9b .9899 .1666 .7645 .7 1.2 |
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O10b .8056 .3790 .5548 1.2 |
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Wat11b .6223 .3310 .7247 .7 1.2 |
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O12b .6948 .1347 .4712 1.2 |
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OH13 .5146 .0499 .6855 1.2 |
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OH14 .1729 .4400 .5790 1.2 |
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Aerinite |
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Rius J, Elkaim E, Torrelles X |
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European Journal of Mineralogy 16 (2004) 127-134 |
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Structure determination of the blue mineral pigment aerinite from |
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synchrotron powder diffraction data: The solution of an old riddle |
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Locality: Camporrells-Estopanya area, Huesca, Spain |
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_database_code_amcsd 0007027 |
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16.8820 16.8820 5.2251 90 90 120 P3c1 |
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atom x y z occ |
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Ca .3381 .3410 .4937 .84 |
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Na .3381 .3410 .4937 .08 |
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Fe2+A 0 0 .0484 .43 |
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Fe3+A 0 0 .0484 .25 |
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AlA 0 0 .0484 .25 |
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MgA 0 0 .0484 .07 |
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Fe2+B 1/3 2/3 .8697 .43 |
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Fe3+B 1/3 2/3 .8697 .25 |
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AlB 1/3 2/3 .8697 .25 |
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MgB 1/3 2/3 .8697 .07 |
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Al .2114 .3332 .9785 .85 |
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Mg .2114 .3332 .9785 .12 |
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SiA .2030 .1479 .8053 |
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SiB .3938 .5207 .1307 |
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O1A .0921 .0956 .8023 |
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O2A .2486 .2541 .8553 |
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O3A .2367 .1324 .5254 |
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O1B .3363 .5744 .1194 |
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O2B .3281 .4108 .1214 |
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O3B .4425 .5349 .4078 |
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O4 .5773 .2843 .224 .59 |
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OHA .1795 .2695 .3127 |
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OHB .2406 .3994 .6543 |
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C 2/3 1/3 .224 .59 |
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WatA .4195 .2899 .2173 1.25 |
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WatB .4823 .3795 .6918 1.25 |
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KAl(CO3)(OH)2*H2O |
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Fernandez-Carrasco L, Rius J |
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European Journal of Mineralogy 18 (2006) 99-104 |
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Synthesis and crystal structure determination of hydrated |
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potassium dawsonite from powder diffraction data |
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_database_code_amcsd 0007140 |
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8.3312 11.2670 5.661 90 90 90 Pna2_1 |
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atom x y z Biso |
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K .1932 .2211 .7427 5.0 |
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Al .4982 .0047 0 2.7 |
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C .4454 .2164 .2660 3.2 |
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O3 .4567 .1682 .0592 3.2 |
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O4 .4506 .1604 .4653 3.2 |
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O5 .3963 .3250 .2578 3.5 |
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OH1 .6525 .0029 .2478 2.0 |
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OH2 .3604 -.0406 .2507 2.0 |
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Wat6 .5251 .5496 .3725 5.3 |
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Aerinite |
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Rius J, Crespi A, Roig A, Melgarejo J C |
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European Journal of Mineralogy 21 (2009) 233-240 |
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Crystal structure refinement of Fe3+-rich aerinite |
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from synchrotron powder diffraction and Mossbauer data |
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Locality: Tartareu, Catalunya, Spain |
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_database_code_amcsd 0007273 |
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16.91611 16.91611 5.22886 90 90 120 P3c1 |
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atom x y z occ Biso |
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CaM3 .3325 .3383 .4937 .7301 1.4 |
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FeM1a 0 0 .0354 1.5 |
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FeM1b 1/3 2/3 .8455 .8028 1.5 |
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AlM2 .2134 .3336 .9708 1.8 |
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SiTa .2045 .1479 .7974 1.5 |
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SiTb .3919 .5207 .1191 1.5 |
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O1a .0912 .0890 .7854 4.5 |
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O2a .2434 .2522 .8297 1.5 |
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O3a .2371 .1300 .5176 1.5 |
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O1b .3357 .5772 .0955 1.6 |
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O2b .3346 .4131 .1009 1.5 |
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O3b .4432 .5385 .3890 1.5 |
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O4a .1714 .2688 .2980 1.9 |
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O4b .2385 .3973 .6627 1.9 |
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O5 .4959 .3863 .7212 1.25 10.1 |
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O6 .4013 .2979 .2055 1.063 9.6 |
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O7 .5776 .2879 .1651 .50 6.1 |
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CA 2/3 1/3 .1278 .72 1.5 |
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Wermlandite |
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Rius J, Allmann R |
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Zeitschrift fur Kristallographie 168 (1984) 133-144 |
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The superstructure of the double layer mineral wermlandite |
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[Mg7(Al0.57,Fe3+0.43)2(OH)18]2+[(Ca0.6,Mg0.4)(SO4)2(H2O)12]2- |
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Locality: Langban, Warmland, Sweden |
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_database_code_amcsd 0010871 |
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9.303 9.303 22.570 90 90 120 P-3c1 |
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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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Mg1 0 0 .25 .002581 .002581 .000388 .001290 .000000 .000000 |
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Mg2 .3319 0 .25 .002619 .003158 .000491 .001579 .000069 .000137 |
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Mg3 .6672 0 .25 .003351 .002503 .000422 .001252 -.000062 -.000124 |
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Al 2/3 1/3 .2479 .57 .004545 .004545 .000888 .002272 .000000 .000000 |
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Fe 2/3 1/3 .2479 .43 .004545 .004545 .000888 .002272 .000000 .000000 |
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Ca 0 0 0 .6 .014597 .014597 .002508 .007299 .000000 .000000 |
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Mg 0 0 0 .4 .014597 .014597 .002508 .007299 .000000 .000000 |
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S 1/3 2/3 .0571 .010014 .010014 .001271 .005007 .000000 .000000 |
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Oh1 .1138 .2227 .2046 .008627 .006432 .000520 .005739 .000234 .000027 |
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Oh2 .1182 .5597 .2062 .005893 .006085 .000648 .003158 .000275 -.000014 |
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Oh3 .4504 .2272 .2041 .006432 .006047 .000309 .002465 -.000179 -.000729 |
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Ow4 .4262 .3101 .0815 .019527 .014289 .002189 .006933 .000179 -.000866 |
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Ow51 .184 -.013 .050 .4 .011092 .005045 .004810 .000424 -.002049 -.002090 |
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Ow52 .183 -.008 .066 .6 .015945 .012209 .003391 .008589 .000729 -.001815 |
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O6 .4632 .6373 .0800 .023571 .034394 .002640 .017178 -.000206 .001086 |
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O7 2/3 1/3 .0049 .010245 .010245 .001389 .005123 .000000 .000000 |
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H1 .119 .209 .163 2.0 |
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H2 .144 .564 .165 1.1 |
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H3 .452 .234 .166 1.1 |
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H41 .442 .405 .090 10 |
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H42 .507 .318 .055 10 |
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H51 .251 -.087 .061 8.0 |
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H52 .265 .092 .066 10 |
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|
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CaAl2(OH)8(H2O)2*1.84H2O |
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Guirado F, Gali S, Chinchon S, Rius J |
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Angewandte Chemie 37 (1998) 72-75 |
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Crystal structure solution of hydrated high-alumina cement |
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from X-ray powder diffraction data |
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_database_code_amcsd 0017822 |
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16.387 16.387 8.279 90 90 120 P6_3/m |
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atom x y z occ Biso |
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Ca .5185 .2791 .25 2.9 |
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Al .5795 .4969 .068 1.5 |
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OH1 .623 .410 .072 3.3 |
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Wat2 .403 .235 .039 4.0 |
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OH3 .521 .574 .072 3.3 |
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OH4 .330 .436 .090 3.3 |
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OH5 .663 .565 .25 3.3 |
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OH6 .505 .428 .25 3.3 |
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Wat7 .000 .249 .921 .71 25 |
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Wat8 .316 .567 .25 .42 25 |
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|
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Motukoreaite |
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Rius J, Plana F |
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Neues Jahrbuch fur Mineralogie, Monatshefte 1986 (1986) 263-272 |
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Contribution to the superstructure resolution of the double layer |
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mineral motukoreaite |
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Locality: the Emile Baudot bank, western Mediterranean |
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_database_code_amcsd 0014801 |
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9.172 9.172 33.51 90 90 120 R-3m |
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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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Al1 0 0 .5 .0076 .0076 .0076 .0349 .0038 0 0 |
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Mg2 .3344 0 .5 .0099 .0099 .0062 .0257 .0031 .00005 .0001 |
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Al3 1/3 2/3 .5014 .0103 .0103 .0103 .0135 .00515 0 0 |
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Na 0 0 0 2/3 .0217 |
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S 2/3 1/3 .0402 2/3 .0067 |
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O1 .1061 .2122 .5289 .0263 |
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O2 .4408 .8816 .5305 .0196 |
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O3 .4578 .2289 .5292 .0136 |
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O4 .1327 .4301 .0553 1/3 .0259 |
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O5 .2162 .1690 .0520 .5 .0373 |
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O6 .5495 .3923 .0563 1/3 .0152 |
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O7 1/3 2/3 .0042 2/3 .0119 |
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H1 .20 .10 .11 |
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H2 .21 .41 .11 |
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H3 .56 .13 .12 |
|
|
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