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Krausite |
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Effenberger H, Pertlik F, Zemann J |
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American Mineralogist 71 (1986) 202-205 |
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Refinement of the crystal structure of krausite: a mineral with an |
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interpolyhedral oxygen-oxygen contact shorter than the hydrogen bond |
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_database_code_amcsd 0001008 |
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7.920 5.146 9.014 90 102.76 90 P2_1/m |
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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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K .5746 .25 .2150 .004483 .018220 .005919 0 .000663 0 |
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Fe .0896 .25 .2278 .005196 .009346 .003849 0 .001068 0 |
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S1 .6653 .25 .6531 .005237 .009535 .005046 0 .000037 0 |
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O1 .7399 .25 .5191 .011229 .017465 .005790 0 .001693 0 |
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O2 .4794 .25 .6210 .004777 .023130 .010254 0 -.000920 0 |
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O3 .7287 .0179 .7499 .007710 .011518 .006760 .003962 .002393 .002100 |
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S2 .1554 .25 .8817 .004148 .007647 .003817 0 .001141 0 |
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O4 .0619 .25 .0062 .007458 .008591 .004108 0 .001878 0 |
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O5 .3414 .25 .9354 .003813 .023979 .007019 0 -.000258 0 |
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O6 .1014 .0167 .7861 .007207 .011612 .006178 -.002453 .003129 -.002542 |
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O7 .1035 .25 .4554 .011732 .016804 .005434 0 .000699 0 |
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H .145 .368 .488 .70 |
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Wiserite |
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Pertlik F, Dunn P J |
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American Mineralogist 74 (1989) 1351-1354 |
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Crystal structure of wiserite |
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_database_code_amcsd 0001283 |
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20.192 20.192 3.281 90 90 90 *P4/n |
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-.25 .25 0 |
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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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Mn1 0 0 0 0.0177 0.0188 0.0255 -.0004 -.0002 -.0012 |
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Mn2 .26828 .03228 .95605 0.0098 0.0109 0.0125 -.0005 -.0001 -.0003 |
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Mn3 .11177 .08627 .46820 0.0097 0.0117 0.0124 .0001 -.0002 -.0004 |
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Mn4 .24573 .88625 .43468 0.0187 0.0137 0.0170 -.0001 -.0045 .0020 |
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B1 .9589 .1203 .4130 0.0106 0.0091 0.0087 .0011 -.0020 .0001 |
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B2 .8637 .0487 .1100 0.0063 0.0111 0.0105 .0009 -.0009 -.0016 |
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OH1 .1085 .1555 .9665 0.0129 0.0092 0.0169 .0021 .0005 -.0012 |
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OH2 .2174 .0811 .4596 0.0099 0.0123 0.0143 .0006 -.0008 -.0010 |
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O1 .8952 .1051 .2650 0.0104 0.0086 0.0258 .0013 -.0041 -.0063 |
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O2 .3146 .9717 .4601 0.0074 0.0134 0.0142 .0016 .0015 -.0020 |
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O3 .0032 .0707 .4817 0.0076 0.0089 0.0150 .0007 -.0018 .0000 |
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O4 .2038 .9437 .9416 0.0073 0.0138 0.0157 .0002 .0003 .0004 |
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O5 .1034 .0078 .9724 0.0092 0.0098 0.0161 .0010 -.0013 -.0010 |
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O6 .2980 .8168 .7822 0.0335 0.1147 0.0604 .0417 .0248 .0640 |
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Mg1 .75 .25 0 .5 0.0086 0.0086 0.0331 0 0 0 |
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Si1 .75 .25 0 .5 0.0086 0.0086 0.0331 0 0 0 |
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Cl1 .75 .75 .7714 .2 .0423 |
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Cl2 .75 .75 .2709 .2 .0463 |
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Cl3 .75 .75 .5230 .2 .0367 |
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Cl4 .75 .75 .0206 .2 .0592 |
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Fluor-liddicoatite |
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Ertl A, Hughes J M, Prowatke S, Ludwig T, Prasad P S R, Brandstatter F, |
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Korner W, Schuster R, Pertlik F, Marschall H |
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American Mineralogist 91 (2006) 1847-1856 |
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Tetrahedrally-coordinated boron in tourmalines from the liddicoatite-elbaite |
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series from Madagascar: Structure, chemistry, and infrared spectroscopic studies |
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Locality: Anjanabonoina, Madagascar |
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Sample: LID3NEW |
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_database_code_amcsd 0004246 |
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15.8322 15.8322 7.1034 90 90 120 R3m |
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atom x y z occ Uiso |
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CaX 0 0 .75 .57 .0069 |
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NaX 0 0 .75 .29 .0069 |
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AlY -.12340 -.06170 .3518 .47 .0104 |
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LiY -.12340 -.06170 .3518 .44 .0104 |
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Mn2+Y -.12340 -.06170 .3518 .02 .0104 |
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AlZ -.29675 -.25965 .37670 .00810 |
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SiT -.19203 -.19009 -.01194 .98 .00557 |
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BT -.19203 -.19009 -.01194 .02 .00557 |
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B -.10891 -.21782 -.4668 .0082 |
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F1W 0 0 .2026 .76 .0365 |
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O1W 0 0 .2026 .24 .0365 |
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O2 -.05989 -.11978 -.4938 .0191 |
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O3V -.26830 -.13415 .4783 .0129 |
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O4 -.09253 -.18506 -.0866 .0106 |
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O5 -.18439 -.092145 -.1081 .0109 |
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O6 -.19564 -.18583 .2123 .0097 |
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O7 -.28612 -.28547 -.09272 .00845 |
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O8 -.20964 -.27022 -.4530 .0098 |
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H1W -.0552 -.0276 .151 .08 .000 |
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H3V -.267 -.1335 -.419 .041 |
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Fluor-liddicoatite |
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Ertl A, Hughes J M, Prowatke S, Ludwig T, Prasad P S R, Brandstatter F, |
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Korner W, Schuster R, Pertlik F, Marschall H |
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American Mineralogist 91 (2006) 1847-1856 |
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Tetrahedrally-coordinated boron in tourmalines from the liddicoatite-elbaite |
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series from Madagascar: Structure, chemistry, and infrared spectroscopic studies |
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Locality: Anjanabonoina, Madagascar |
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Sample: LID6A1 |
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_database_code_amcsd 0004247 |
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15.8204 15.8204 7.0955 90 90 120 R3m |
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atom x y z occ Uiso |
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CaX 0 0 .25 .50 .0093 |
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NaX 0 0 .25 .34 .0093 |
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AlY .12266 .06133 -.3470 .52 .0104 |
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LiY .12266 .06133 -.3470 .38 .0104 |
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Fe2+Y .12266 .06133 -.3470 .02 .0104 |
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Mn2+Y .12266 .06133 -.3470 .01 .0104 |
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AlZ .29675 .25979 -.37409 .00827 |
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SiT .19196 .19000 .01538 .96 .00611 |
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BT .19196 .19000 .01538 .04 .00611 |
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B .10895 .21790 .4698 .0082 |
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F1W 0 0 -.2009 .56 .0325 |
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O1W 0 0 -.2009 .44 .0325 |
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O2 .05996 .11992 .4991 .0188 |
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O3V .26689 .133445 -.4759 .0138 |
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O4 .09279 .18558 .0900 .0112 |
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O5 .18494 .09247 .1115 .0117 |
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O6 .19538 .18539 -.2093 .00974 |
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O7 .28627 .28561 .09517 .00873 |
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O8 .20955 .27011 .45548 .00982 |
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H1W .0538 .0269 -.145 .147 .000 |
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H3V .263 .1315 .413 .049 |
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Fluor-liddicoatite |
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Ertl A, Hughes J M, Prowatke S, Ludwig T, Prasad P S R, Brandstatter F, |
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Korner W, Schuster R, Pertlik F, Marschall H |
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American Mineralogist 91 (2006) 1847-1856 |
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Tetrahedrally-coordinated boron in tourmalines from the liddicoatite-elbaite |
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series from Madagascar: Structure, chemistry, and infrared spectroscopic studies |
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Locality: Anjanabonoina, Madagascar |
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Sample: LID52 |
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_database_code_amcsd 0004248 |
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15.8119 15.8119 7.0925 90 90 120 R3m |
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atom x y z occ Uiso |
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CaX 0 0 .25 .41 .0110 |
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NaX 0 0 .25 .41 .0110 |
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AlY .12240 .06120 -.34536 .54 .0102 |
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LiY .12240 .06120 -.34536 .36 .0102 |
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Mn2+Y .12240 .06120 -.34536 .01 .0102 |
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Fe2+Y .12240 .06120 -.34536 .01 .0102 |
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AlZ .29674 .25991 -.37294 .00815 |
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SiT .19188 .18990 .01696 .95 .00605 |
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BT .19188 .18990 .01696 .05 .00605 |
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B .10895 .21790 .4713 .0083 |
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F1W 0 0 -.2006 .51 .0303 |
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O1W 0 0 -.2006 .49 .0303 |
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O2 .05999 .11998 .5022 .0183 |
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O3V .26596 .13298 -.4746 .0138 |
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O4 .09304 .18608 .0913 .0113 |
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O5 .18534 .09267 .1129 .0118 |
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O6 .19522 .18508 -.20791 .00971 |
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O7 .28630 .28569 .09613 .00872 |
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O8 .20954 .27009 .45660 .00976 |
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H1W .0543 .02715 -.146 .163 .000 |
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H3V .263 .1315 .418 .052 |
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Elbaite |
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Ertl A, Hughes J M, Prowatke S, Ludwig T, Prasad P S R, Brandstatter F, |
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Korner W, Schuster R, Pertlik F, Marschall H |
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American Mineralogist 91 (2006) 1847-1856 |
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Tetrahedrally-coordinated boron in tourmalines from the liddicoatite-elbaite |
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series from Madagascar: Structure, chemistry, and infrared spectroscopic studies |
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Locality: Anjanabonoina, Madagascar |
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Sample: LC1 |
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_database_code_amcsd 0004249 |
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15.8095 15.8095 7.0941 90 90 120 R3m |
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atom x y z occ Uiso |
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NaX 0 0 .25 .46 .0138 |
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CaX 0 0 .25 .30 .0138 |
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AlY .12250 .06125 -.3432 .61 .0099 |
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LiY .12250 .06125 -.3432 .30 .0099 |
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AlZ .29678 .26009 -.37143 .00846 |
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SiT .19165 .18970 .01911 .93 .00651 |
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BT .19165 .18970 .01911 .07 .00651 |
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B .10909 .21818 .4732 .0083 |
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F1W 0 0 -.2009 .50 .0275 |
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O1W 0 0 -.2009 .50 .0275 |
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O2 .06001 .12002 .5064 .0173 |
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O3V .26455 .132275 -.4729 .0146 |
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O4 .09329 .18658 .0932 .0118 |
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O5 .18584 .09292 .1146 .0122 |
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O6 .19487 .18469 -.2058 .00993 |
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O7 .28619 .28565 .0973 .00912 |
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O8 .20959 .27011 .4580 .00986 |
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H1W .0529 .02645 -.140.167 .000 |
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H3V .262 .131 .423 .047 |
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Mroseite |
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Fischer R, Pertlik F, Zemann J |
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The Canadian Mineralogist 13 (1975) 383-387 |
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The crystal structure of mroseite, CaTeO2(CO3) |
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_database_code_amcsd 0005119 |
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6.988 11.201 10.566 90 90 90 Pbca |
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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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Ca .48009 .17222 -.00906 .002135 .000729 .001512 -.000035 -.000125 .000082 |
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Te .09155 .01470 .13362 .005324 .002140 .002311 -.000157 .000284 -.000023 |
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C .2632 .2619 .2573 1.7 |
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O1 .3553 .3614 .2760 .6 |
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O2 .2283 .1962 .3503 1.2 |
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O3 .2158 .2285 .1398 .7 |
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O4 .5226 .3919 .0270 1.2 |
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O5 .1585 .4970 .0802 1.0 |
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Olenite |
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Ertl A, Pertlik F, Dyar M D, Prowatke S, Hughes J M, Ludwig T, Bernhardt H J |
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The Canadian Mineralogist 42 (2004) 1057-1063 |
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Fe-rich olenite with tetrahedrally coordinated Fe3+ from Eibenstein, Austria: |
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Structural, chemical, and Mossbauer data |
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Locality: Eibenstein, Austria |
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_database_code_amcsd 0005974 |
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15.938 15.938 7.136 90 90 120 R3m |
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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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NaX 0 0 .7798 .52 .0276 .0276 .0248 .0138 0 0 |
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CaX 0 0 .7798 .01 .0276 .0276 .0248 .0138 0 0 |
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AlY .72829 .45658 .7055 .54 .0085 .0108 .0172 .0054 .0016 .0032 |
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FeY2+ .72829 .45658 .7055 .276 .0085 .0108 .0172 .0054 .0016 .0032 |
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MnY2+ .72829 .45658 .7055 .14 .0085 .0108 .0172 .0054 .0016 .0032 |
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LiY .72829 .45658 .7055 .016 .0085 .0108 .0172 .0054 .0016 .0032 |
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TiY4+ .72829 .45658 .7055 .01 .0085 .0108 .0172 .0054 .0016 .0032 |
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AlZ .70225 .73887 .3913 .978 .0082 .0089 .0084 .0043 .0000 .0007 |
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MgZ .70225 .73887 .3913 .022 .0082 .0089 .0084 .0043 .0000 .0007 |
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SiT .80812 .81014 0 .955 .0078 .0075 .0089 .0039 -.0002 -.0005 |
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AlT .80812 .81014 0 .028 .0078 .0075 .0089 .0039 -.0002 -.0005 |
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FeT3+ .80812 .81014 0 .017 .0078 .0075 .0089 .0039 -.0002 -.0005 |
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B .88999 .77998 .5474 .0094 .0093 .0108 .00465 .00025 .0005 |
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O 0 0 .2269 .86 .0429 .0429 .0130 .02145 0 0 |
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F 0 0 .2269 .14 .0429 .0429 .0130 .02145 0 0 |
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O1 .93851 .87703 .5124 .0292 .0084 .0156 .0042 .00005 .0001 |
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O2 .90588 .81175 .9301 .0102 .0175 .0138 .00875 -.00075 -.0015 |
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O3 .79936 .59872 .8258 .0143 .0295 .0099 .01475 .0002 .0004 |
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O4 .42739 .85479 .5743 .0108 .0184 .0134 .0092 -.0003 -.0006 |
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O5 .80330 .81389 .2260 .0120 .0134 .0088 .0062 .0001 -.0004 |
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O6 .71398 .71363 .9226 .0091 .0092 .0102 .0030 -.0001 -.0013 |
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O7 .79027 .72932 .5615 .0086 .0136 .0126 .0060 .0011 .0032 |
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H .793 .585 .961 .32 .0306 |
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Rancieite |
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Ertl A, Pertlik F, Prem M, Post J E, Kim S J, Brandstatter F, Schuster R |
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European Journal of Mineralogy 17 (2005) 163-172 |
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Rancieite crystals from Friesach, Carinthia, Austria |
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Note: Birnessite group |
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Locality: Friesach, Carinthia, Austria |
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_database_code_amcsd 0007090 |
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2.845 2.845 7.485 90 90 120 P-3 |
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atom x y z occ Biso |
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Ca .5 0 .5 .53 1.40 |
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Mn4+ 0 0 0 1/6 1.40 |
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O1 1/3 2/3 .140 1/3 1.40 |
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O2 0 0 .5 .32 1.40 |
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O3 2/3 1/3 .380 .60 1.40 |
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Gaspeite |
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Pertlik F |
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Acta Crystallographica C42 (1986) 4-5 |
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Structures of hydrothermally synthesized cobalt(II) carbonate and nickel(II) carbonate |
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Locality: synthetic |
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_database_code_amcsd 0010020 |
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4.6117 4.6117 14.735 90 90 120 R-3c |
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atom x y z U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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Ni 0 0 0 .0068 .0068 .0058 .0034 0 0 |
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C 0 0 .25 .0074 .0074 .0039 .0037 0 0 |
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O .7201 .7201 .25 .0053 .0032 .0084 .0016 -.0008 -.0016 |
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|
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Spherocobaltite |
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Pertlik F |
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Acta Crystallographica C42 (1986) 4-5 |
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Structures of hydrothermally synthesized cobalt(II) carbonate and nickel(II) carbonate |
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Locality: synthetic |
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_database_code_amcsd 0010021 |
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4.6618 4.6618 14.963 90 90 120 R-3c |
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atom x y z U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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Co 0 0 0 .0057 .0057 .0069 .00285 0 0 |
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C 0 0 .25 .0057 .0057 .0059 .00285 0 0 |
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O .7234 .7234 .25 .0064 .0042 .0094 .0021 -.0010 -.0020 |
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| Download AMC data (View Text File)
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Pb2AsO2OHCl2 |
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Effenberger H, Miletich R, Pertlik F |
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Acta Crystallographica C46 (1990) 541-543 |
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Structure of dilead(II) hydrogenarsenate(III) dichloride |
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_database_code_amcsd 0010122 |
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6.410 5.525 9.293 90 90.69 90 P2_1/m |
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atom x y z Uiso |
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Pb1 .28878 .25 .44178 .0195 |
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Pb2 .52952 .25 .83910 .0235 |
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As .7734 .25 .3127 .0167 |
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O1 .7415 .25 .1210 .036 |
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O2 .5955 .0144 .3519 .019 |
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Cl1 .2403 .25 .0987 .031 |
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Cl2 .8862 .25 .6587 .026 |
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| Download AMC data (View Text File)
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Fairchildite |
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Pertlik F |
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Zeitschrift fur Kristallographie 157 (1981) 199-205 |
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Structural investigations of synthetic fairchildite, K2Ca(CO3)2 |
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Locality: synthetic |
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Note: y(O1) changed to satisfy symmetry constraints |
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_database_code_amcsd 0010845 |
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5.294 5.294 13.355 90 90 120 P6_3/mmc |
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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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KMe1 1/3 2/3 .0996 1.12 .0155 .0156 .0023 .00775 0 0 |
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CaMe2 0 0 .25 1.33 .0236 .0236 .0019 .0118 0 0 |
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C1 1/3 2/3 .75 1.41 .0137 .0137 .0038 .00685 0 0 |
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C2 0 0 0 1.06 .026 .026 .0004 .013 0 0 |
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O1 .52649 .05298 .25 1.85 .0248 .0129 .0039 .00645 0 0 |
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O2 .0865 .1730 .9224 1/3 2.9 |
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O3 .2380 0 0 1/6 2.9 |
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|
| Download AMC data (View Text File)
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Kotoite |
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Effenberger H, Pertlik F |
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Zeitschrift fur Kristallographie 166 (1984) 129-140 |
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Verfeinerung der kristallstrukturen der isotypen verbindungen |
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M3(BO3)2 mit M=Mg, Co und Ni (strukturtyp: kotoit) |
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Locality: synthetic |
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_database_code_amcsd 0010864 |
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5.398 8.416 4.497 90 90 90 Pnmn |
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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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MgM1 0 0 0 .50 .0033 .0019 .0072 0 .0009 0 |
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MgM2 0 .3128 .5 .46 .0038 .0013 .0071 0 .0004 0 |
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B .2546 0 .5453 .42 .0005 .0019 .0081 0 -.0019 0 |
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O1 .3222 0 .2502 .41 .0026 .0013 .0067 0 -.0007 0 |
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O2 .2045 .1387 .7029 .48 .0041 .0012 .0080 .0001 .0005 -.0002 |
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|
| Download AMC data (View Text File)
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Jimboite |
|
Effenberger H, Pertlik F |
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Zeitschrift fur Kristallographie 166 (1984) 129-140 |
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Verfeinerung der kristallstrukturen der isotypen verbindungen |
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M3(BO3)2 mit M=Mg, Co und Ni (strukturtyp: kotoit) |
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Locality: synthetic |
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_database_code_amcsd 0010865 |
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5.658 8.740 4.646 90 90 90 Pnmn |
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atom x y z Biso |
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MnM1 0 0 0 .58 |
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MnM2 0 .31153 .5 .55 |
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B .2551 0 .5430 .63 |
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O1 .3180 0 .2529 .65 |
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O2 .2099 .1349 .6919 .72 |
|
|
| Download AMC data (View Text File)
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Co3(BO3)2 |
| |
Effenberger H, Pertlik F |
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Zeitschrift fur Kristallographie 166 (1984) 129-140 |
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Verfeinerung der kristallstrukturen der isotypen verbindungen |
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M3(BO3)2 mit M=Mg, Co und Ni (strukturtyp: kotoit) |
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_database_code_amcsd 0010866 |
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5.462 8.436 4.529 90 90 90 Pnmn |
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atom x y z Biso |
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CoM1 0 0 0 .71 |
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CoM2 0 .31359 .5 .70 |
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B .2554 0 .5417 .70 |
|
O1 .3193 0 .2480 .79 |
|
O2 .2072 .1385 .6975 .83 |
|
|
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|
| |
|
Ni3(BO3)2 |
| |
Effenberger H, Pertlik F |
|
Zeitschrift fur Kristallographie 166 (1984) 129-140 |
|
Verfeinerung der kristallstrukturen der isotypen verbindungen |
|
M3(BO3)2 mit M=Mg, Co und Ni (strukturtyp: kotoit) |
|
_database_code_amcsd 0010867 |
|
5.396 8.297 4.459 90 90 90 Pnmn |
|
atom x y z Biso |
|
NiM1 0 0 0 .37 |
|
NiM2 0 .31572 .5 .38 |
|
B .2551 0 .5439 .30 |
|
O1 .3243 0 .2489 .23 |
|
O2 .2011 .1399 .7012 .50 |
|
|
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|
| |
|
Calaverite |
|
Pertlik F |
|
Zeitschrift fur Kristallographie 169 (1984) 227-236 |
|
Kristallchemie naturlicher telluride III: Die kristallstruktur des minerals calaverit, AuTe2 |
|
Locality: Cripple Creek, Colorado, USA |
|
_database_code_amcsd 0010874 |
|
8.76 4.410 10.15 90 125.2 90 Pc |
|
atom x y z B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Au1 .7483 .4938 .1243 .0051 .0289 .0062 -.0015 .0032 .0007 |
|
Au2 .2460 -.0059 .8731 .0062 .0289 .0069 -.0015 .0035 .0012 |
|
Te1 .9351 -.0138 .5728 .0057 .1011 .0074 .0040 .0046 -.0033 |
|
Te22 .5585 .0520 .6747 .0042 .0431 .0070 -.0038 .0032 -.0050 |
|
Te3 .0575 .4464 .4209 .0052 .0448 .0057 .0026 .0029 .0036 |
|
Te4 .4363 .5585 .3235 .0059 .0325 .0070 -.0059 .0037 -.0046 |
|
|
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|
| |
|
Felsobanyaite |
|
Farkas L, Pertlik F |
| |
Acta Mineralogica Petrographica 38 (1997) 5-15 |
|
Crystal structure determinations of felsobanyaite and basaluminite, |
|
Al4(SO4)(OH)10*4H2O |
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Locality: Felsobanya, Hungary |
|
_database_code_amcsd 0011981 |
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13.026 10.015 11.115 90 104.34 90 P2_1 |
|
atom x y z |
|
Al1 .5813 .155 .6371 |
|
Al2 .7053 .422 .7072 |
|
Al3 .6906 .913 .7111 |
|
Al4 .8157 .169 .7942 |
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Al5 .8177 .663 .7732 |
|
Al6 .4659 .417 .5998 |
|
Al7 .9238 .923 .8589 |
|
Al8 .0432 .668 .9091 |
|
S1 .9042 -.060 .4236 |
|
OS11 .853 .061 .474 |
|
OS12 .897 .820 .499 |
|
OS13 .019 -.061 .407 |
|
OS14 .833 -.089 .297 |
|
S2 .3887 .063 .9244 |
|
OS21 .295 .010 .934 |
|
OS22 .451 .113 .036 |
|
OS23 .457 .962 .885 |
|
OS24 .357 .172 .826 |
|
OH11 .528 .086 .484 |
|
OH12 .600 .334 .551 |
|
OH13 .717 .079 .643 |
|
OH14 .691 .240 .797 |
|
OH15 .567 .003 .720 |
|
OH16 .469 .243 .672 |
|
OH22 .739 .577 .634 |
|
OH23 .818 .324 .686 |
|
OH24 .782 .508 .863 |
|
OH26 .571 .489 .728 |
|
OH31 .623 .851 .545 |
|
OH33 .839 .838 .722 |
|
OH34 .781 -.005 .846 |
|
OH35 .685 .756 .784 |
|
OH43 .930 .079 .758 |
|
OH44 .881 .238 .938 |
|
OH53 .949 .609 .765 |
|
OH54 .887 .750 .921 |
|
Wat66 .364 .487 .682 |
|
OH73 .042 .840 .846 |
|
OH74 .975 .008 .005 |
|
Wat83 .163 .604 .865 |
|
Wat1 .871 .706 .152 |
|
Wat2 .327 .425 .969 |
|
Wat3 .214 .097 .587 |
|
Wat4 .851 .332 .366 |
|
Wat5 .648 .280 .335 |
|
Wat6 .650 .226 .021 |
|
|
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|
| |
|
Finnemanite |
|
Effenberger H, Pertlik F |
| |
Anzeiger der Osterreichische Akademie der Wissenschaften 114 (1977) 209-211 |
|
Der strukturtyp von finnemanit, Pb5Cl(AsO3)3 |
|
Locality: Langban, Varmland, Sweden |
|
_database_code_amcsd 0012024 |
|
10.322 10.322 7.054 90 90 120 P6_3/m |
|
atom x y z Biso |
|
Pb1 1/3 2/3 .9898 1.78 |
|
Pb2 .2644 .0363 .25 1.09 |
|
Cl 0 0 0 .94 |
|
As .4136 .4007 .25 .87 |
|
O1 .620 .468 .25 .87 |
|
O2 .368 .278 .063 1.11 |
|
|
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|
| |
|
Olenite |
|
Ertl A, Pertlik F, Bernhardt H J |
| |
Anzeiger der Osterreichische Akademie der Wissenschaften 134 (1997) 3-10 |
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Investigations on olenite with exess boron from Koralpe, Styria, Austria |
|
Locality: Koralpe, Styria, Austria |
|
_database_code_amcsd 0018673 |
|
15.7395 15.7395 7.0656 90 90 120 R3m |
|
atom x y z occ Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
NaX 0 0 .7863 .42 .0240 .0240 .0205 0 0 .0120 |
|
CaX 0 0 .7863 .30 .0240 .0240 .0205 0 0 .0120 |
|
AlY .72742 .45484 .69377 .798 .0090 .0098 .0127 .0020 .0010 .0049 |
|
LiY .72742 .45484 .69377 .202 .0090 .0098 .0127 .0020 .0010 .0049 |
|
AlZ .70336 .73949 .39367 .978 .0100 .0112 .0087 .0006 -.0008 .0054 |
|
LiZ .70336 .73949 .39367 .022 .0100 .0112 .0087 .0006 -.0008 .0054 |
|
SiT .80884 .81074 .00000 .873 .0096 .0089 .0086 -.0007 .0001 .0037 |
|
BT .80884 .81074 .00000 .127 .0096 .0089 .0086 -.0007 .0001 .0037 |
|
B .89097 .78193 .54964 .0097 .0094 .0103 .0047 .0003 .0006 |
|
O1 0 0 .2293 .0172 .0172 .0147 .0086 0 0 |
|
O2 .94018 .88036 .50990 .0183 .0092 .0165 .0046 .00065 .0013 |
|
O3 .79598 .59197 .82810 .95 .0133 .0233 .0099 .01165 .00055 .0011 |
|
F3 .79598 .59197 .82810 .05 .0133 .0233 .0099 .01165 .00055 .0011 |
|
O4 .90602 .81204 .92518 .0151 .0197 .0136 .01985 .00115 -.0023 |
|
O5 .42632 .85264 .57106 .0157 .0227 .0128 .01135 .00025 -.0005 |
|
O6 .80684 .81726 .22691 .0107 .0111 .0101 .0043 .0004 -.0002 |
|
O7 .71337 .71409 .92579 .0110 .0110 .0106 .0042 .0012 -.0008 |
|
O8 .79067 .73015 .56501 .0090 .0126 .0116 .0053 .0010 .0032 |
|
H3 .794 .589 .956 .95 .0517 |
|
|
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|
| |
|
Arsenolite |
|
Pertlik F |
| |
Czechoslovak Journal of Physics B28 (1978) 170-176 |
|
Structure refinement of cubic As2O3 (arsenolithe) with single crystal data |
|
_database_code_amcsd 0012423 |
|
11.074 11.074 11.074 90 90 90 Fd-3m |
|
atom x y z B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
As .8971 .8971 .8971 .0043 .0043 .0043 -.00026 -.00026 -.00026 |
|
O .1726 0 0 .0052 .0061 .0061 0 0 -.0002 |
|
|
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|
| |
|
Billingsleyite |
|
Pertlik F |
| |
Journal of Solid State Chemistry 112 (1994) 170-175 |
|
Hydrothermal synthesis and crystal structure determination of heptasilver(I)-disulfur-tetrathioarsenate(V), |
|
Ag7S2(AsS4), with a survey on thioarsenate anions |
|
Locality: synthetic |
|
_database_code_amcsd 0013828 |
|
10.475 10.475 10.475 90 90 90 P2_13 |
|
atom x y z U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
Ag1 .3960 .3960 .3960 .0474 .0474 .0474 -.0136 -.0136 -.0136 |
|
Ag2 .2315 .0233 .2590 .0600 .0285 .0583 .0027 -.0312 -.0050 |
|
Ag3 .3466 .8246 .9849 .0495 .0329 .0546 .0001 .0015 .0048 |
|
As .9973 .9973 .9973 .0141 .0141 .0141 .0000 .0000 .0000 |
|
S1 .5298 .5298 .5298 .0240 .0240 .0240 -.0003 -.0003 -.0003 |
|
S2 .8764 .8764 .8764 .0246 .0246 .0246 -.0031 -.0031 -.0031 |
|
S3 .2632 .2632 .2632 .0219 .0219 .0219 -.0033 -.0033 -.0033 |
|
S4 .1221 .8734 .1075 .0205 .0176 .0224 .0019 -.0023 .0017 |
|
|
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|
| |
|
Bernardite |
|
Pasava J, Pertlik F, Stumpfl E F, Zemann J |
|
Mineralogical Magazine 53 (1989) 531-538 |
|
Bernardite, a new thallium arsenic sulphosalt from Allchar, |
|
Macedonia, with a determination of the crystal structure |
|
Locality: Allchar, Macedonia |
|
_database_code_amcsd 0014490 |
|
15.647 8.038 10.750 90 91.27 90 P2_1/c |
|
atom x y z U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
Tl .27798 .15448 .82965 .0433 .0308 .0353 -.0001 -.0012 -.0038 |
|
As1 .5531 .6694 .9003 .0329 .0336 .0279 .0165 .0050 .0049 |
|
As2 .0654 .4545 .8825 .0187 .0215 .0245 -.0004 .0016 -.0009 |
|
As3 .2626 .6342 .9401 .0238 .0176 .0236 -.0026 -.0015 .0006 |
|
As4 .5783 .1216 .8859 .0227 .0191 .0231 -.0025 -.0001 .0006 |
|
As5 .8894 .2148 .8626 .0255 .0234 .0225 -.0010 .0007 -.0005 |
|
S1 .4276 .1105 .3997 .0338 .0249 .0255 -.0017 -.0004 -.0053 |
|
S2 .5628 .1451 .0955 .0225 .0205 .0253 .0015 .0009 -.0014 |
|
S3 .3364 .1051 .0998 .0263 .0193 .0310 .0013 .0016 -.0010 |
|
S4 .0328 .1809 .8886 .0208 .0215 .0455 -.0018 .0026 .0005 |
|
S5 .1816 .4148 .0118 .0323 .0199 .0257 -.0058 -.0050 .0032 |
|
S6 .1320 .4494 .6979 .0453 .0305 .0279 .0152 .0122 .0066 |
|
S7 .8475 .3294 .5614 .0309 .0246 .0215 -.0030 .0010 -.0015 |
|
S8 .6860 .1778 .3639 .0272 .0239 .0214 .0066 -.0017 -.0028 |
|
|
| Download AMC data (View Text File)
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|
| |
|
Freedite |
|
Pertlik F |
| |
Mineralogy and Petrology 36 (1987) 85-92 |
|
The structure of freedite, Pb8Cu(AsO3)2O3Cl5 |
|
Locality: Langban mine, Varmland, Sweden |
|
_database_code_amcsd 0014613 |
|
13.578 20.099 7.465 90 105.73 90 C2/m |
|
atom x y z Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
Pb1 .8528 0 .4346 .025 .001 .012 0 .003 0 |
|
Pb2 .8587 0 .9334 .011 .022 .019 0 .003 0 |
|
Pb3 .6338 .9026 .0836 .017 .028 .030 .001 .009 -.008 |
|
Pb4 .8503 .2037 .4193 .009 .019 .011 -.005 .002 -.001 |
|
Pb5 .8565 .2018 .9317 .009 .019 .021 -.001 .000 -.002 |
|
As .3299 .1120 .4198 .018 .015 .008 -.015 .009 -.009 |
|
Cu 0 .4219 .5 .005 .037 .027 0 .005 0 |
|
Cl1 .4885 0 .7428 .003 |
|
Cl2 .5074 .2069 .7377 .040 |
|
Cl3 .0269 .0967 .2557 .016 |
|
O1 .7190 .1946 .6019 .030 |
|
O2 .7440 .0916 .4242 .029 |
|
O3 .7407 .0822 .8017 .030 |
|
O4 .7534 .3045 .8643 .005 |
|
O5 .7606 0 .1211 .009 |
|
|
| Download AMC data (View Text File)
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|
| |
|
Nabokoite |
|
Pertlik F, Zemann J |
| |
Mineralogy and Petrology 38 (1988) 291-298 |
|
The crystal structure of nabokoite, Cu7TeO4(SO4)5*KCl: |
|
The first example of a Te(IV)O4 pyramid with exactly tetragonal symmetry |
|
Locality: Mount Tolbachik, Kamchatka, USSR |
|
_database_code_amcsd 0014618 |
|
9.833 9.833 20.5910 90 90 90 *P4/ncc |
|
.25 -.25 0 |
|
atom x y z U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
Cu1 .4857 .2738 .8952 .0137 .0084 .0150 .0007 .0031 -.003 |
|
Cu2 .25 .25 .6985 .0077 .0077 .0359 0 0 0 |
|
Cu3 0 0 0 .0148 .0128 .0094 -.0058 .0026 -.0009 |
|
Te1 .25 0.25 .9960 .0165 .0165 .0373 0 0 0 |
|
S1 .5681 .9937 .8525 .0115 .0101 .0133 .0012 .0016 -.0006 |
|
S2 .75 .25 0 .0132 .0132 .0005 0 0 0 |
|
O1 .4255 .9544 .8381 .0092 .0170 .0228 -.0042 -.0012 -.0087 |
|
O2 .6624 .9297 .8089 .0156 .0115 .0174 .0009 .0038 -.0023 |
|
O3 .5844 .1421 .8437 .0174 .0128 .0103 .0005 .0086 0.0028 |
|
O4 .6024 .9560 .9202 .0115 .0224 .0130 .0019 -.0018 -.0012 |
|
O5 .6545 .3294 .9601 .0183 .0170 .0134 .0010 -.0090 0.0076 |
|
O6 .3655 .3912 .9499 .0095 .0083 .0111 -.0029 -.0007 -.0005 |
|
K .75 .25 .75 .0923 .0923 .0127 -.0802 0 0 |
|
Cl .25 .25 .8225 .0233 .0233 .0084 0 0 0 |
|
|
| Download AMC data (View Text File)
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|
| |
|
Nealite |
| |
Pertlik F, Schnorrer G |
| |
Mineralogy and Petrology 48 (1993) 193-200 |
|
A re-appraisal of the chemical formula of nealite, Pb4Fe(AsO3)2Cl4*2H2O, |
|
on the basis of a crystal structure determination |
|
Locality: Laurion, Greece |
|
_database_code_amcsd 0014634 |
|
6.548 10.243 5.587 96.2 89.6 97.7 P-1 |
|
atom x y z Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
Pb1 .2014 .4519 .2450 .0185 .0343 .0174 .0014 -.0046 .0019 |
|
Pb2 .0689 .8204 .2842 .0180 .0343 .1527 -.0006 .0231 -.0013 |
|
Fe .5 0 0 .0133 .0223 .0347 -.0034 -.0010 .0035 |
|
As .3059 .6849 .7892 .0178 .0310 .0232 -.0008 -.0013 .0005 |
|
O1 .131 .634 .533 .027 |
|
O2 .122 .643 .039 .031 |
|
O3 .276 .856 .836 .048 |
|
Cl1 .352 .368 .723 .030 |
|
Cl2 .203 .128 .171 .034 |
|
Wat4 .460 .902 .314 .043 |
|
|
| Download AMC data (View Text File)
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|
| |
|
Zeophyllite |
|
Mikenda W, Pertlik F, Povondra P, Ulrych J |
| |
Mineralogy and Petrology 61 (1997) 199-209 |
|
On zeophyllite from Radejcin, Ceske stredohori Mts.: X-ray and IR-investigations |
|
Locality: Alter Berg, Radzein |
|
Note: z-coordinate of Si2 was changed from 0.70304 to 0.07304 to match reported bond lengths |
|
_database_code_amcsd 0014639 |
|
9.377 9.377 36.57 90 90 120 R-3 |
|
atom x y z Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
Ca1 0 0 0 .0147 .0147 .0159 0 0 .0073 |
|
Ca2 .14739 .43212 .01306 .0104 .0105 .0155 .0003 .0001 .0027 |
|
Ca3 .35721 .46172 .09488 .0129 .0148 .0179 -.0002 -.0003 .0036 |
|
Si1 0 0 .11682 .0168 .0168 .0141 0 0 .0084 |
|
Si2 .30188 .08902 .07304 .0096 .0099 .0137 -.0001 .0001 .0028 |
|
Si3 2/3 1/3 .06523 .0133 .0133 .0120 0 0 .0067 |
|
O1 0 0 .16056 .0332 .0332 .0217 0 0 .0166 |
|
O2 .1842 .1290 .09947 .0135 .0132 .0207 -.0003 .0023 .0038 |
|
O3 .4807 .2588 .08129 .0102 .0132 .0160 -.0006 .0002 .0027 |
|
O4 .0749 .3811 .08284 .0126 .0106 .0239 -.0005 -.0009 .0023 |
|
O5 2/3 1/3 .02143 .0190 .0190 .0124 0 0 .0095 |
|
O6 .2521 .0802 .03057 .0137 .0012 .0145 .0031 -.0009 -.0005 |
|
F1 .3887 .4388 .03029 .0156 .0141 .0173 -.0008 -.0004 .0044 |
|
F2 1/3 2/3 .05388 .0203 .0203 .0191 0 0 .0102 |
|
F3 1/3 2/3 .12686 .0356 .0356 .0281 0 0 .0178 |
|
Oh2 .4630 .4466 .15352 .0482 .0577 .0289 .0008 -.0035 .0191 |
|
H1 .376 .363 .1665 .015 |
|
H2 .576 .469 .1604 .015 |
|
|
| Download AMC data (View Text File)
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|
| |
|
Xanthoconite |
|
Rosenstingl J, Pertlik F |
| |
Mitteilungen der Osterreichischen Mineralogischen Gesellschaft 138 (1993) 9-16 |
|
Neuberechnung der kristallstruktur von naturlichem und synthetischem monoklinen |
|
Ag3AsS3 (= xanthokon) nebst einer diskussion zur symmetrie |
|
Locality: synthetic |
|
_database_code_amcsd 0014651 |
|
12.02 6.262 17.08 90 110.9 90 C2/c |
|
atom x y z U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
Ag1 .1421 .0329 .2171 .0690 .0794 .0399 -.0027 .0064 -.0092 |
|
Ag2 .0641 .9403 .4388 .0510 .0749 .0494 -.0064 .0055 .0141 |
|
Ag3 .3603 .0463 .1373 .0346 .0401 .1350 -.0002 .0008 -.0011 |
|
As .3577 .0559 .4288 .0251 .0226 .0279 -.0009 .0034 -.0016 |
|
S1 .1535 .1934 .0846 .0281 .0210 .0376 -.0011 .0002 -.0025 |
|
S2 .4255 .1399 .3258 .0292 .0362 .0360 .0001 .0003 .0013 |
|
S3 .1658 .1436 .3599 .0253 .0230 .0388 .0014 .0049 .0008 |
|
|
| Download AMC data (View Text File)
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|
| |
|
Claudetite II |
| |
Pertlik F |
| |
Monatshefte fur Chemie 106 (1975) 755-762 |
|
Die kristallstruktur der monoklinen form von As2O3 (Claudetit II) |
|
Locality: synthetic |
|
_database_code_amcsd 0014662 |
|
7.990 4.645 9.115 90 78.3 90 P2_1/n |
|
atom x y z B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
As1 .6163 .8311 .3013 .0040 .0105 .0043 .0017 -.0003 -.0005 |
|
As2 .1841 .2920 .3717 .0036 .0126 .0038 -.0002 -.0002 .0009 |
|
O1 .677 .459 .291 .004 .012 .012 .004 .001 .010 |
|
O2 .238 .140 .184 .016 .011 .008 .011 .001 -.004 |
|
O3 .966 .349 .367 .004 .033 .004 .003 -.001 .003 |
|
|
| Download AMC data (View Text File)
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|
| |
|
Claudetite |
|
Pertlik F |
| |
Monatshefte fur Chemie 109 (1978) 277-282 |
|
Verfeinerung der kristallstruktur des minerals claudetit |
|
_database_code_amcsd 0014664 |
|
5.25 12.99 4.53 90 93.88 90 P2_1/n |
|
atom x y z Biso |
|
As1 .2577 .1017 .0423 0.55 |
|
As2 .3584 .3504 .0043 0.65 |
|
O1 .4353 .2190 .0624 1.20 |
|
O2 .6613 .3975 .1513 1.40 |
|
O3 .9608 .1381 .1452 1.20 |
|
|
| Download AMC data (View Text File)
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|
| |
|
Mackayite |
|
Pertlik F, Gieren A |
| |
Neues Jahrbuch fur Mineralogie, Monatshefte 1977 (1977) 145-154 |
|
Verfeinerung der kristallstruktur von mackayite Fe(OH)[Te2O5] |
|
Locality: synthetic |
|
_database_code_amcsd 0014758 |
|
11.80 11.80 15.10 90 90 90 *I4_1/acd |
|
0 -.25 .125 |
|
atom x y z B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Fe 0 .25 .23036 .001185 .001221 .001524 -.000126 .000000 .000000 |
|
Te .29844 .34749 .11144 .001903 .002137 .002445 -.000036 -.000014 .000056 |
|
O1 .26084 .51084 .125 .002119 .002119 .002259 .000539 .000463 -.000463 |
|
O2 .38237 .37791 .00531 .002208 .001383 .002270 .000269 .001207 .000196 |
|
O3 .38768 .17442 .06165 .001760 .000808 .003607 .000108 -.000028 .000210 |
|
OH .42941 .67941 .125 .001939 .001939 .001140 -.000503 .000140 -.000140 |
|
|
| Download AMC data (View Text File)
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|
| |
|
Butschliite |
|
Knobloch D, Pertlik F, Zemann J |
| |
Neues Jahrbuch fur Mineralogie, Monatshefte 1980 (1980) 230-236 |
|
Crystal structure refinements of buetschliite and eitelite: |
|
a contribution to the stereochemistry of trigonal carbonate minerals |
|
Note: synthetic |
|
_database_code_amcsd 0014764 |
|
5.387 5.387 18.16 90 90 120 R-3m |
|
atom x y z B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
K 0 0 .20909 .0125 .0125 .0016 .00625 0 0 |
|
Ca 0 0 0 .0103 .0103 .0007 .00515 0 0 |
|
C 0 0 .58945 .0173 .0173 .0001 .00865 0 0 |
|
O .13763 -.13763 .58736 .0146 .0146 .0019 .0098 -.0001 .0001 |
|
|
| Download AMC data (View Text File)
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|
| |
|
Eitelite |
|
Knobloch D, Pertlik F, Zemann J |
| |
Neues Jahrbuch fur Mineralogie, Monatshefte 1980 (1980) 230-236 |
|
Crystal structure refinements of buetschliite and eitelite: |
|
a contribution to the stereochemistry of trigonal carbonate minerals |
|
Note: synthetic |
|
_database_code_amcsd 0014765 |
|
4.946 4.946 16.422 90 90 120 R-3 |
|
atom x y z B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Na 0 0 .20144 .0168 .0168 .0019 .0084 0 0 |
|
Mg 0 0 0 .0098 .0098 .0006 .0049 0 0 |
|
C 0 0 .59049 .0091 .0091 .0005 .00455 0 0 |
|
O .21004 .91957 .58941 .0145 .0187 .0013 .0108 .0007 .0012 |
|
|
| Download AMC data (View Text File)
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|
| |
|
Franciscanite |
|
Pertlik F |
| |
Neues Jahrbuch fur Mineralogie, Monatshefte 1986 (1986) 493-499 |
|
The crystal structure of franciscanite, Mn3(Vx_1-x)(SiO4)(O,OH)3,(x ~ 0.5) |
|
Locality: Franciscan Complex, Pennsylvania mine, Santa Clara County, |
|
California, USA |
|
_database_code_amcsd 0014805 |
|
8.1518 8.1518 4.8091 90 90 120 P3 |
|
atom x y z occ U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
Mn1 .5848 .8916 0 .011 .005 .015 .000 -.001 -.001 |
|
Mn2 .4090 .1151 .4994 .009 .017 .009 .005 -.001 -.002 |
|
V1 0 0 .9609 .64 .001 .001 .031 .000 0 0 |
|
V2 0 0 .4324 .36 .035 .035 .001 .017 0 0 |
|
Si1 1/3 2/3 .4342 .015 .015 .007 .007 0 0 |
|
Si2 2/3 1/3 .9398 .006 .006 .010 .003 0 0 |
|
O2 .3666 .8677 .2945 .008 .012 .016 .000 .007 .002 |
|
O22 .6277 .1317 .7973 .022 .009 .009 .009 .006 .002 |
|
O3 1/3 2/3 .7844 .012 .012 .036 .006 0 0 |
|
O33 2/3 1/3 .2670 .001 .001 .015 .000 0 0 |
|
OH1 .7889 .8358 .7814 .029 .013 .023 .013 -.013 -.009 |
|
OH11 .2135 .1630 .2647 .003 .020 .011 .004 -.007 -.001 |
|
|
| Download AMC data (View Text File)
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|
| |
|
Sternbergite |
|
Pertlik F |
| |
Neues Jahrbuch fur Mineralogie, Monatshefte 1987 (1987) 458-464 |
|
Crystal structure of sternbergite, AgFe2S3 |
|
Locality: Medenec, Krusne hory Mts, Czechoslovakia |
|
_database_code_amcsd 0014818 |
|
6.615 11.639 12.693 90 90 90 Ccmb |
|
atom x y z U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
Ag .8531 0 .6996 .0283 .0248 .0596 0 .0083 0 |
|
Fe .8335 .3351 .5635 .0186 .0087 .0261 .0010 .0017 .0004 |
|
S1 .6952 0 .8800 .0323 .0099 .0440 0 -.0089 0 |
|
S2 .6658 .1786 .6179 .0224 .0142 .0340 -.0041 -.0008 .0041 |
|
|
| Download AMC data (View Text File)
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|
| |
|
Cechite |
|
Pertlik F |
| |
Neues Jahrbuch fur Mineralogie, Monatshefte 1989 (1989) 34-40 |
|
The crystal structure of cechite, Pb(Fe,Mn)(VO4)(OH) with Fe>Mn. A mineral of the descloizite group |
|
Locality: Vrancice, Bohemian pluton, Pribram, Czechoslovakia (Czech Republic) |
|
_database_code_amcsd 0014834 |
|
7.605 9.435 6.099 90 90 90 Pnam |
|
atom x y z occ U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
Pb .13061 .17430 .25 .0201 .0143 .0191 .0002 0 0 |
|
Fe .5 0 0 .8 .0182 .0121 .0082 .0005 -.0003 -.0002 |
|
Mn .5 0 0 .2 .0182 .0121 .0082 .0005 -.0003 -.0002 |
|
V .8647 .1907 .75 .0158 .0113 .0070 -.0021 0 0 |
|
O1 .8751 .2938 .5113 .0258 .0158 .0110 -.0042 .0009 .0012 |
|
O2 .0399 .0851 .75 .0155 .0223 .0402 -.0016 0 0 |
|
O3 .6865 .0758 .75 .0177 .0164 .0091 -.0049 0 0 |
|
OH .6507 .0693 .25 .0186 .0086 .0102 .0000 0 0 |
|
|
| Download AMC data (View Text File)
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|
| |
|
Alvanite |
|
Pertlik F, Dunn P J |
| |
Neues Jahrbuch fur Mineralogie, Monatshefte 1990 (1990) 385-392 |
|
Crystal structure of alvanite, (Zn,Ni)Al4(VO3)2(OH)12*2H2O, the |
|
first example of an unbranched zweier-single chain vanadate in nature |
|
_database_code_amcsd 0014847 |
|
17.808 5.132 8.881 90 92.11 90 P2_1/n |
|
atom x y z Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
Zn 0 .5 .5 .0302 .0107 .0153 -.0018 .0013 -.0013 |
|
All .9982 .9986 .3263 .0172 .0063 .0120 -.0005 .0010 -.0021 |
|
Al2 .0019 .5009 .8398 .0193 .0065 .0130 .0037 .0016 -.0014 |
|
V .2428 .1159 .1363 .0183 .0141 .0242 -.0006 .0002 .0009 |
|
O1 .2913 .8406 .2264 .0224 .0190 .0266 -.0006 -.0015 .0040 |
|
O2 .1703 .0081 .0340 .0188 .0219 .0265 .0032 -.0006 -.0041 |
|
O3 .2997 .2634 .0264 .0245 .0396 .0344 .0004 .0056 .0036 |
|
Ohl .0574 .3178 .6824 .0100 .0067 .0171 -.0053 -.0006 .0012 |
|
Oh2 .4473 .3602 .9979 .0092 .0046 .0214 .0066 -.0010 .0010 |
|
Oh3 .9463 .6826 .6775 .0156 .0093 .0088 .0071 .0056 .0003 |
|
Oh4 .0576 .3892 .0056 .0184 .0176 .0136 -.0017 .0016 .0018 |
|
Oh5 .0576 .8046 .8120 .0212 .0041 .0138 -.0054 -.0076 .0047 |
|
Oh6 .9471 .1983 .8001 .0260 .0129 .0137 -.0012 .0128 .0018 |
|
Oh7 .2092 .2199 .6995 .0606 .0655 .0443 .0060 -.0055 .0068 |
|
Hl .105 .311 .689 .02 |
|
H2 .408 .362 .997 .02 |
|
H3 .101 .311 .328 .02 |
|
H4 .087 .391 .005 .02 |
|
H5 .088 .875 .853 .02 |
|
H6 .080 .841 .162 .02 |
|
Hwl .772 .819 .231 .02 |
|
Hw2 .786 .786 .367 .02 |
|
|
| Download AMC data (View Text File)
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|
| |
|
Huanghoite-(Ce) |
|
Yang Z M, Pertlik F |
| |
Neues Jahrbuch fur Mineralogie, Monatshefte 1993 (1993) 163-171 |
|
Huanghoite-(Ce), BaCe(CO3)2F, from Khibina, Kola peninsula, Russia: |
|
Redetermination of the crystal structure with a discussion on space group symmetry |
|
Locality: Khibina, Kola Peninsula, Russia |
|
_database_code_amcsd 0014866 |
|
5.072 5.072 38.46 90 90 120 R-3m |
|
atom x y z U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
Ba1 0 0 0 .0346 .0346 .0249 .0173 0 0 |
|
Ba2 0 0 .5 .0494 .0494 .0203 .0247 0 0 |
|
Ce 0 0 .24487 .0283 .0283 .0211 .0142 0 0 |
|
C1 0 0 .1082 .043 .043 .016 .022 0 0 |
|
C2 0 0 .3734 .045 .045 .021 .023 0 0 |
|
O1 .1475 .8525 .1065 .034 .034 .043 .021 .003 -.003 |
|
O2 .4782 .5218 .0394 .055 .055 .036 .038 .001 -.001 |
|
F 0 0 .1838 .050 .050 .040 .025 0 0 |
|
|
| Download AMC data (View Text File)
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|
| |
|
Kleinite |
|
Giester G, Mikenda W, Pertlik F |
| |
Neues Jahrbuch fur Mineralogie, Monatshefte 1996 (1996) 49-56 |
|
Kleinite from Terlingua, Brewster County, Texas: Investigations |
|
by single crystal X-ray diffraction, and vibrational spectroscopy |
|
Locality: Terlingua, Brewster County, Texas, USA |
|
_database_code_amcsd 0014883 |
|
6.762 6.762 11.068 90 90 120 P6_3/mmc |
|
atom x y z occ Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
Hg1 1/3 2/3 .25 .027 .027 .005 .0135 0 0 |
|
Hg2 .5 0 0 .024 .021 .008 .0120 0 0 |
|
N 1/3 2/3 .0625 .020 |
|
S1 0 0 .25 .25 .090 .090 .283 .045 0 0 |
|
S2 -.0364 -.0728 .25 .25 .036 .064 .019 .018 0 0 |
|
Cl 0 0 0 .072 .072 .072 .036 0 0 |
|
Wat1 .6062 .8031 .75 .1 .039 .064 .026 .019 0 0 |
|
Wat2 .6682 .8341 .0000 .1 .038 |
|
Wat3 1/3 2/3 .75 .1 .089 |
|
|
| Download AMC data (View Text File)
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|
| |
|
Gugiaite |
|
Yang Z, Fleck M, Pertlik F, Tillmanns E, Tao K |
| |
Neues Jahrbuch fur Mineralogie, Monatshefte 2001 (2001) 186-192 |
|
The crystal structure of natural gugiaite, Ca2BeSi2O7 |
|
Locality: skarn rocks in the Gugia alkaline complex, Liaoning Province, China |
|
Note, z coordinate of Ca is altered to reproduce reported Ca-O bond lengths |
|
_database_code_amcsd 0014911 |
|
7.4330 7.4330 4.9970 90 90 90 P-42_1m |
|
atom x y z Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
Ca .16376 .66376 -.48894 .0177 .0186 .0186 .0161 -.0039 -.0007 -.0007 |
|
Be 0 0 0 .0038 .0047 .0047 .0020 0 0 0 |
|
Si .35325 .85325 -.0396 .0138 .0134 .0134 .0145 -.0004 -.0003 -.0003 |
|
O1 .5 0 .8359 .0172 .0172 .0172 .0170 -.0018 0 0 |
|
O2 .3594 .8594 .2786 .0162 .0164 .0164 .0158 -.0006 -.0001 -.0001 |
|
O3 .3332 .4144 .1816 .0174 .0135 .0222 .0164 -.0026 -.0004 .0026 |
|
|
| Download AMC data (View Text File)
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|
| |
|
Mackayite |
|
Pertlik F |
| |
Tschermaks Mineralogische und Petrographische Mitteilungen 13 (1969) 219-232 |
|
Hydrothermalsynthese, formel und struktur von mackayit, Fe(OH)[Te2O5] |
|
Locality: synthetic |
|
_database_code_amcsd 0015634 |
|
11.704 11.704 14.984 90 90 90 *I4_1/acd |
|
0 -.25 .125 |
|
atom x y z Biso |
|
Fe 0 .25 .2301 -.995 |
|
Te .2987 .3476 .1114 -.981 |
|
O1 .2585 .5085 .125 -.471 |
|
O2 .3807 .3779 .0043 -1.573 |
|
O3 .3859 .1765 .061 -1.118 |
|
OH .4142 .6642 .125 -.894 |
|
|
| Download AMC data (View Text File)
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|
| |
|
Poughite |
|
Pertlik F |
| |
Tschermaks Mineralogische und Petrographische Mitteilungen 15 (1971) 279-290 |
|
Die kristallstruktur von poughit, Fe2[TeO3]2[SO4]*3H2O |
|
Locality: synthetic |
|
_database_code_amcsd 0015638 |
|
9.66 14.20 7.86 90 90 90 P2_1nb |
|
atom x y z Biso |
|
Fe1 .78892 .01447 .06274 .34 |
|
Fe2 .80544 .46472 .04587 .22 |
|
Te1 .5 .39958 .21977 .83 |
|
Te2 .07922 .09154 .21352 .85 |
|
S .7166 .1732 .3351 .47 |
|
O3 .9182 .0166 .2506 .31 |
|
Wat1 .9025 .3346 .0783 -.42 |
|
Wat2 .3739 .1173 .0124 .58 |
|
O4 .6841 .4383 .2762 -.16 |
|
O5 .4368 .0167 .3467 2.74 |
|
O6 .1547 .1077 .4339 .01 |
|
O7 .4467 .4255 .4604 -.33 |
|
O8 .1662 .4840 .3722 -.89 |
|
O9 .7270 .0991 .4628 1.66 |
|
O10 .6891 .1308 .1621 .80 |
|
O11 .8478 .2259 .3398 -.68 |
|
O12 .6023 .2360 .3947 -.03 |
|
Wat13 .2129 .2802 .2921 3.23 |
|
|
| Download AMC data (View Text File)
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|
| |
|
Emmonsite |
|
Pertlik F |
| |
Tschermaks Mineralogische und Petrographische Mitteilungen 18 (1972) 157-168 |
|
Der strukturtyp von emmonsit, {Fe2[TeO3]3*H2O}*xH2O (x=0-1) |
|
Locality: Tombstone, Arizona, USA |
|
_database_code_amcsd 0015641 |
|
7.90 8.00 7.62 96.73 95.00 84.47 P-1 |
|
atom x y z Biso |
|
Fe1 .19452 .02627 .96827 .41 |
|
Fe2 .30020 .47704 .51757 .42 |
|
Te1 .52645 .28821 .14098 .54 |
|
Te2 .02360 .34375 .20857 .52 |
|
Te3 .12548 .83745 .31807 .67 |
|
O1 .0053 .1124 .1448 .93 |
|
O2 .0740 .2057 .8079 .26 |
|
O3 .3122 .2220 .1131 1.15 |
|
O4 .3755 .9174 .8247 .78 |
|
O5 .2661 .8623 .1236 .31 |
|
O6 .1229 .3225 .4333 .93 |
|
O7 .2057 .6138 .3294 1.66 |
|
O8 .1948 .6277 .7103 1.61 |
|
O9 .4960 .3683 .3764 1.37 |
|
Wat .3857 .3149 .7150 2.14 |
|
|
| Download AMC data (View Text File)
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|
| |
|
Trippkeite |
|
Pertlik F |
| |
Tschermaks Mineralogische und Petrographische Mitteilungen 22 (1975) 211-217 |
|
Verfeinerung der kristallstruktur von synthetischem trippkeit, CuAs2O4 |
|
_database_code_amcsd 0015655 |
|
8.592 8.592 5.573 90 90 90 P4_2/mbc |
|
atom x y z Biso B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Cu 0 .5 .25 .82 .003183 .003183 .004588 .001873 0 0 |
|
As .2008 .1613 0 .87 .002675 .002946 .007566 .000593 0 0 |
|
O1 .7034 .2034 .25 1.4 |
|
O2 .0971 .6246 0 .5 |
|
|
| Download AMC data (View Text File)
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|
| |
|
Schafarzikite |
|
Fischer R, Pertlik F |
| |
Tschermaks Mineralogische und Petrographische Mitteilungen 22 (1975) 236-241 |
|
Verfeinerung der kristallstruktur des schafarzikites, FeSb2O4 |
|
Locality: Pernek, Slowakei, CSSR |
|
_database_code_amcsd 0015656 |
|
8.590 8.590 5.913 90 90 90 P4_2/mbc |
|
atom x y z B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Fe 0 .5 .25 .0022 .0022 .0028 -.0002 0 0 |
|
Sb .17636 .16587 0 .00325 .00266 .0044 -.00006 0 0 |
|
O1 .6794 .1794 .25 .0060 .0060 .017 -.0024 -.0011 .0011 |
|
O2 .1018 .6412 0 .0022 .0022 .008 -.0006 0 0 |
|
|
| Download AMC data (View Text File)
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|
| |
|
Covellite |
|
Kalbskopf R, Pertlik F, Zemann J |
| |
Tschermaks Mineralogische und Petrographische Mitteilungen 22 (1975) 242-249 |
|
Verfeinerung der kristallstruktur des covellins, CuS, mit einkristalldaten |
|
_database_code_amcsd 0015657 |
|
3.796 3.796 16.360 90 90 120 P6_3/mmc |
|
atom x y z Biso |
|
Cu 1/3 2/3 .75 1.98 |
|
Cu 1/3 2/3 .1073 1.16 |
|
S 1/3 2/3 .25 1.42 |
|
S 0 0 .0622 .85 |
|
|
| Download AMC data (View Text File)
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|
| |
|
Trigonite |
|
Pertlik F |
| |
Tschermaks Mineralogische und Petrographische Mitteilungen 25 (1978) 95-105 |
|
The crystal structure of trigonite, Pb3Mn(AsO3)2(AsO2(OH)) |
|
Locality: Langban, Varmland, Sweden |
|
_database_code_amcsd 0015671 |
|
7.26 6.78 11.09 90 91.5 90 Pn |
|
atom x y z Biso B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Pb1 0 .1245 0 .91 .003750 .006635 .001485 -.000406 .000031 -.000233 |
|
Pb2 .1976 .3523 .2901 .91 .004034 .004296 .002197 -.001169 .000124 .000299 |
|
Pb3 .2852 .2746 .7136 .94 .003607 .005167 .002258 .000813 .000031 .000399 |
|
Mn .4948 .0183 .9556 .52 .002468 .004460 .000488 .000102 -.000218 .001364 |
|
As1 .2112 .7957 .7209 .61 .002088 .004188 .001281 -.002185 -.000373 .000599 |
|
As2 .2662 .8894 .1951 .72 .002278 .001632 .002807 .000457 .000559 .000333 |
|
As3 .4217 .4868 .0103 .88 .004936 .002230 .002400 -.001829 .001119 -.000499 |
|
O1 .269 .996 .825 1.5 |
|
O2 .436 .703 .679 1.2 |
|
O3 .195 .948 .592 1.1 |
|
O4 .206 .028 .320 .4 |
|
O5 .046 .822 .124 .4 |
|
O6 .281 .101 .099 1.9 |
|
O7 .473 .336 .885 1.5 |
|
O8 .008 .289 .457 1.7 |
|
OH9 .175 .546 .967 2.0 |
|
|
| Download AMC data (View Text File)
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|
| |
|
Finnemanite |
|
Effenberger H, Pertlik F |
| |
Tschermaks Mineralogische und Petrographische Mitteilungen 26 (1979) 95-107 |
|
Die kristallstruktur des finnemanits, Pb5Cl(AsO3)3, mit einem |
|
vergleich zum strukturtyp des chlorapatits, Ca5Cl(PO4)3 |
|
Locality: Langban, Varmland, Sweden |
|
_database_code_amcsd 0015673 |
|
10.322 10.322 7.054 90 90 120 P6_3/m |
|
atom x y z Biso B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Pb1 1/3 2/3 .9899 .007102 .007102 .003969 .003567 0 0 |
|
Pb2 .2646 .0363 .25 .002315 .003222 .007737 .001283 0 0 |
|
Cl 0 0 0 .004568 .004568 .002763 .002284 0 0 |
|
As .4139 .4008 .25 .002440 .003160 .006582 .001283 0 0 |
|
O1 .617 .466 .25 1.4 |
|
O2 .367 .277 .061 1.7 |
|
|
| Download AMC data (View Text File)
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|
| |
|
Tunisite |
|
Effenberger H, Kluger F, Pertlik F, Zemann J |
| |
Tschermaks Mineralogische und Petrographische Mitteilungen 28 (1981) 65-77 |
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Tunisit: kristallstruktur und revision der chemischen formel |
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_database_code_amcsd 0015681 |
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11.1983 11.1983 6.5637 90 90 90 *P4/nmm |
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.25 -.25 0 |
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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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Na .25 .25 .93704 2.55 .00328 .00328 .02514 0 0 0 |
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Ca 0 0 0 2.56 .00579 .00579 .01065 .00464 -.00604 -.00604 |
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Al .40479 -.40479 .5 .52 .00097 .00097 .00342 .00000 -.00002 -.00002 |
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C .25 .51396 .15653 .67 .00126 .00135 .00398 0 0 .00022 |
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O_c3 .46093 .64970 .75908 .90 .00266 .00116 .00449 -.00014 -.00084 -.00009 |
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O_c4 .25 .46534 .98187 1.26 .00292 .00340 .00339 0 0 -.00142 |
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O_h1 .25 .90696 .59918 .74 .00123 .00221 .00274 0 0 -.00041 |
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O_h2 .43878 .43878 .60715 .77 .00118 .00118 .00645 -.00014 .00009 .00009 |
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H1 .25 .934 .720 .77 |
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H2 .391 .391 .577 2.21 |
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Cl .25 .25 .46863 2.46 .00201 .00201 .03084 0 0 0 |
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Teschemacherite |
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Pertlik F |
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Tschermaks Mineralogische und Petrographische Mitteilungen 29 (1981) 67-74 |
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Verfeinerung der kristallstruktur des teschemacherits, (NH4)CO2(OH) |
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_database_code_amcsd 0015683 |
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7.255 10.709 8.746 90 90 90 Pccn |
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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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N .2456 .0120 .4152 2.34 .0123 .0042 .0082 -.0001 .0003 -.0004 |
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H1 .300 .057 .349 1.1 |
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H2 .651 .028 .125 1.8 |
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H3 .207 .051 .498 1.5 |
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H4 .824 .051 .055 1.1 |
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C .0088 .2470 .1566 1.80 .0102 .0032 .0058 .0009 .0000 .0004 |
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O1 .9851 .1907 .0325 2.71 .0199 .0049 .0057 -.0013 .0002 -.0004 |
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O2 .9649 .1812 .2811 2.69 .0217 .0039 .0056 -.0010 .0011 .0004 |
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O3 .0677 .3566 .1711 2.41 .0155 .0036 .0076 -.0009 -.0005 .0004 |
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H5 .986 .230 .365 1.7 |
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Sahamalite-(Ce) |
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Pertlik F, Preisinger A |
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Tschermaks Mineralogische und Petrographische Mitteilungen 31 (1983) 39-46 |
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Crystal structure of sahamalite (Mg,Fe)RE2(CO3)4 |
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Locality: Mountain Pass mine, San Bernardino County, California |
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_database_code_amcsd 0015692 |
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5.894 16.116 4.612 90 106.54 90 P2_1/a |
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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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MgM 0 0 0 .86 .0047 .0005 .0049 -.0001 .0021 -.0005 |
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FeM 0 0 0 .14 .0047 .0005 .0049 -.0001 .0021 -.0005 |
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CeRE .08173 .34587 .30511 .5 .00609 .00048 .00813 .00020 .00116 -.00004 |
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LaRE .08173 .34587 .30511 .5 .00609 .00048 .00813 .00020 .00116 -.00004 |
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C1 .3084 .0463 .6120 .0037 .0004 .0067 .0008 .0002 .0007 |
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C2 .5228 .3115 .8183 .0053 .0007 .0105 -.0002 .0011 -.0006 |
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O11 .2825 .0454 .3273 .0070 .0012 .0079 -.0004 .0004 .0000 |
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O12 .4182 .1072 .7634 .0092 .0009 .0103 -.0002 .0041 -.0004 |
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O13 .2273 .9855 .7392 .0097 .0008 .0113 .0000 .0048 .0008 |
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O21 .6813 .2787 .0429 .0079 .0005 .0117 .0001 .0010 .0013 |
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O22 .0286 .7784 .4454 .0077 .0013 .0156 -.0003 .0028 .0000 |
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O23 .0943 .8769 .1511 .0100 .0006 .0180 -.0011 .0018 .0008 |
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Krennerite |
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Pertlik F |
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Tschermaks Mineralogische und Petrographische Mitteilungen 33 (1984) 253-262 |
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Crystal chemistry of natural tellurides II: Redetermination of the |
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crystal structure of krennerite, (Au1-xAgx)Te2 with x ~ 0.2 |
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Locality: Sacaramb, Romania |
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_database_code_amcsd 0015699 |
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16.580 8.849 4.464 90 90 90 Pma2 |
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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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Au1 0 0 .1004 .75 .0002 .0016 .0100 .0005 0 0 |
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Ag1 0 0 .1004 .25 .0002 .0016 .0100 .0005 0 0 |
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Au2 .25 .3207 .0907 .5 .0003 .0009 .0101 0 0 .0003 |
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Ag2 .25 .3207 .0907 .5 .0003 .0009 .0101 0 0 .0003 |
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Au3 .1269 .6648 .5837 .0002 .0010 .0131 .0000 -.0007 -.0005 |
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Te1 .25 .0169 .0598 .0004 .0015 .0118 0 0 -.0001 |
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Te2 .25 .6207 -.0182 .0002 .0020 .0109 0 0 -.0007 |
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Te3 .0077 .6988 .1886 .0002 .0023 .0103 .0001 .0003 .0010 |
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Te4 .1267 .3603 .5716 .0002 .0025 .0127 -.0001 .0003 .0018 |
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Te5 .1206 .9658 .6413 .0003 .0016 .0140 .0000 .0007 .0001 |
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Scotlandite |
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Pertlik F, Zemann J |
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Tschermaks Mineralogische und Petrographische Mitteilungen 34 (1985) 289-295 |
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The crystal structure of scotlandite, PbSO3 |
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Locality: Susanna mine, Leadhills, Lanarkshire, Scotland |
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_database_code_amcsd 0015703 |
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4.505 5.333 6.405 90 106.24 90 P2_1/m |
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atom x y z U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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Pb .6458 .25 .2806 .0107 .0178 .0199 0 .0040 0 |
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S .0857 .75 .1756 .010 .014 .016 0 .002 0 |
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O1 .7408 .75 .1409 .006 .016 .031 0 .003 0 |
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O2 .1996 .5270 .3269 .016 .022 .013 .001 .004 -.002 |
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