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Picropharmacolite |
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Catti M, Ferraris G, Ivaldi G |
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American Mineralogist 66 (1981) 385-391 |
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The crystal structure of picropharmacolite, Ca4Mg(HAsO4)2(AsO4)2*11H2O |
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_database_code_amcsd 0000825 |
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13.547 13.500 6.710 99.85 96.41 91.60 P-1 |
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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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As1 .4780 .1321 .2007 .002765 .000850 .003481 -.000700 -.000566 -.001147 |
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As2 .3966 .4164 .0624 .002074 .001133 .005801 .000420 -.000850 -.000573 |
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As3 .7177 .2856 .5546 .001936 .000991 .004061 -.000280 .000283 -.001433 |
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As4 .8093 .0155 .7877 .003180 .001416 .005221 -.000140 -.000566 -.001433 |
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Ca1 .6347 .3305 .0702 .004010 .000425 .005221 -.000420 -.001133 -.001147 |
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Ca2 .4987 .3725 .5677 .004010 .000567 .004641 -.000560 .000283 -.000573 |
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Ca3 .5733 .0881 .7256 .002489 .001416 .007541 -.000700 -.000566 -.001433 |
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Ca4 .6965 .0195 .2559 .003318 .000850 .006381 -.000700 .001699 -.000287 |
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Mg .8739 .1952 .2149 .002489 .001133 .004061 .000420 -.001416 .000287 |
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O1 .427 .229 .336 1.3 |
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O2 .394 .050 .060 1.7 |
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O3 .559 .171 .065 2.1 |
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O4 .540 .066 .360 1.8 |
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OH5 .310 .321 .091 2.3 |
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O6 .334 .499 -.033 1.8 |
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O7 .463 .457 .285 1.6 |
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O8 .472 .358 -.096 1.2 |
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O9 .637 .253 .713 0.6 |
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O10 .658 .367 .430 2.1 |
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O11 .822 .338 .708 1.7 |
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O12 .752 .192 .381 0.6 |
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O13 .919 .045 .727 2.3 |
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O14 .784 .087 .011 1.8 |
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OH15 .813 -.110 .822 2.4 |
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O16 .713 .021 .608 1.3 |
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Wat1 .818 .325 .087 1.4 |
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Wat2 .319 .412 .573 1.7 |
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Wat3 .400 .152 .686 1.5 |
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Wat4 .814 -.115 .239 2.9 |
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Wat5 .986 .189 .033 3.8 |
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Wat6 .960 .299 .437 2.4 |
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Wat7 .932 .082 .348 3.1 |
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Wat8 .835 .745 .493 2.6 |
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Wat9 .887 .656 .019 2.9 |
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Wat10 .888 .517 .678 2.5 |
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Wat11 .908 .502 .267 2.4 |
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Magnesiochloritoid |
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Ivaldi G, Catti M, Ferraris G |
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American Mineralogist 73 (1988) 358-364 |
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Crystal structure at 25 and 700 C of magnesiochloritoid from a high-pressure |
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assemblage (Monte Rosa) |
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Sample at 25 C |
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_database_code_amcsd 0001139 |
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9.460 5.471 18.182 90 101.4 90 C2/c |
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atom x y z occ Biso |
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Al1A .25 .25 0 .418 |
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Al2A 0 .4025 .25 .340 |
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Mg1B .08397 .74576 .00088 .65 .553 |
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Fe1B .08397 .74576 .00088 .35 .553 |
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Al2B .24994 .65365 .24886 .347 |
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Si .46403 .40298 .15595 .268 |
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O1A .1146 .3927 .05294 .58 |
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OH1B .2646 .9447 .05001 .55 |
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O1C .4267 .3977 .06359 .49 |
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O2A .3945 .1589 .18819 .39 |
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O2B .3949 .6479 .18730 .39 |
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O2C .1393 .9037 .18702 .39 |
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O2D .1485 .4016 .20164 .32 |
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H .137 .404 .112 |
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Magnesiochloritoid |
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Ivaldi G, Catti M, Ferraris G |
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American Mineralogist 73 (1988) 358-364 |
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Crystal structure at 25 and 700 C of magnesiochloritoid from a high-pressure |
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assemblage (Monte Rosa) |
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Sample at 700 C |
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_database_code_amcsd 0001140 |
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9.515 5.516 18.300 90 101.3 90 C2/c |
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atom x y z occ Biso |
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Al1A .25 .25 0 1.44 |
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Al2A 0 .4028 .25 1.22 |
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Mg1B .08411 .7468 .00070 .65 2.03 |
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Fe1B .08411 .7468 .00070 .35 2.03 |
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Al2B .2498 .6537 .24871 1.24 |
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Si .46414 .4026 .15604 .97 |
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OH1A .1147 .3922 .0531 1.78 |
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OH1B .2640 .9456 .0500 1.73 |
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O1C .4270 .3976 .0642 1.56 |
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O2A .3949 .1601 .1880 1.29 |
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O2B .3949 .6465 .1868 1.28 |
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O2C .1385 .9037 .1863 1.30 |
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O2D .1493 .4016 .2028 1.05 |
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Piemontite |
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Catti M, Ferraris G, Ivaldi G |
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American Mineralogist 73 (1988) 1370-1376 |
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Thermal behavior of the crystal structure of strontian piemontite |
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Sample: T = 25 C |
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_database_code_amcsd 0001202 |
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8.884 5.684 10.202 90 115.23 90 P2_1/m |
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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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Ca1 .75896 .75 .15395 .00402 .00603 .00229 0 .00198 0 |
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Ca2 .59844 .75 .42438 .799 .00340 .01029 .00164 0 .00074 0 |
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Sr2 .59844 .75 .42438 .201 .00340 .01029 .00164 0 .00074 0 |
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Al1 0 0 0 .810 .00162 .00325 .00146 -.00010 .00053 .00009 |
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Mn1 0 0 0 .136 .00162 .00325 .00146 -.00010 .00053 .00009 |
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Fe1 0 0 0 .054 .00162 .00325 .00146 -.00010 .00053 .00009 |
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Al2 0 0 .5 .00154 .00317 .00149 -.00016 .00060 -.00014 |
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Al3 .29468 .25 .22161 .059 .00143 .00433 .00155 0 .00053 0 |
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Mn3 .29468 .25 .22161 .672 .00143 .00433 .00155 0 .00053 0 |
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Fe3 .29468 .25 .22161 .269 .00143 .00433 .00155 0 .00053 0 |
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Si1 .34046 .75 .04491 .00189 .00410 .00149 0 .00070 0 |
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Si2 .68461 .25 .27550 .00174 .00425 .00155 0 .00070 0 |
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Si3 .18391 .75 .31827 .00181 .00441 .00158 0 .00087 0 |
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O1 .2338 .9921 .0369 .00294 .00495 .00331 .00071 .00168 .00042 |
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O2 .3041 .9799 .3545 .00274 .00588 .00234 -.00098 .00107 .00014 |
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O3 .7957 .0154 .3396 .00209 .00487 .00252 .00038 .00000 -.00028 |
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O4 .0576 .25 .1312 .00259 .00433 .00202 0 .00107 0 |
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O5 .0417 .75 .1465 .00220 .00696 .00176 0 .00043 0 |
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O6 .0667 .75 .4068 .00298 .00410 .00226 0 .00161 0 |
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O7 .5145 .75 .1792 .00263 .00789 .00223 0 .00040 0 |
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O8 .5264 .25 .3124 .00259 .01091 .00284 0 .00158 0 |
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O9 .6239 .25 .1000 .00572 .01408 .00208 0 .00202 0 |
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O10 .0837 .25 .4308 .00259 .00495 .00202 0 .00134 0 |
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H .055 .25 .350 1.2 |
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Piemontite |
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Catti M, Ferraris G, Ivaldi G |
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American Mineralogist 73 (1988) 1370-1376 |
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Thermal behavior of the crystal structure of strontian piemontite |
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Sample: T = 800 C |
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_database_code_amcsd 0001203 |
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8.934 5.727 10.30 90 115.26 90 P2_1/m |
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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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Ca1 .7605 .75 .1550 .01091 .01707 .00651 0 .00581 0 |
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Ca2 .5959 .75 .4208 .799 .00850 .02949 .00501 0 .00259 0 |
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Sr .5959 .75 .4208 .201 .00850 .02949 .00501 0 .00259 0 |
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Al1 0 0 0 .810 .00428 .00853 .00380 -.00070 .00169 -.00051 |
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Mn1 0 0 0 .136 .00428 .00853 .00380 -.00070 .00169 -.00051 |
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Fe1 0 0 0 .054 .00428 .00853 .00380 -.00070 .00169 -.00051 |
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Al2 0 0 .5 .00440 .00899 .00420 -.00032 .00179 -.00009 |
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Al3 .29447 .25 .22185 .059 .00367 .01295 .00440 0 .00166 0 |
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Mn3 .29447 .25 .22185 .672 .00367 .01295 .00440 0 .00166 0 |
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Fe3 .29447 .25 .22185 .269 .00367 .01295 .00440 0 .00166 0 |
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Si1 .3390 .75 .0426 .00440 .00983 .00340 0 .00199 0 |
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Si2 .6851 .25 .2757 .00390 .01059 .00340 0 .00179 0 |
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Si3 .1841 .75 .3182 .00390 .00998 .00331 0 .00199 0 |
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O1 .2337 .9882 .0358 .00658 .01600 .00777 .00167 .00418 .00187 |
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O2 .3035 .9780 .3550 .00720 .01600 .00576 -.00280 .00298 .00009 |
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O3 .7949 .0183 .3411 .00608 .01143 .00576 .00140 .00079 -.00009 |
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O4 .0598 .25 .1295 .00497 .01372 .00345 0 .00179 0 |
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O5 .0433 .75 .1471 .00574 .01600 .00345 0 .00169 0 |
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O6 .0656 .75 .4050 .00727 .01372 .00547 0 .00465 0 |
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O7 .5117 .75 .1739 .00574 .02362 .00489 0 .00066 0 |
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O8 .5250 .25 .3090 .00497 .03048 .00777 0 .00435 0 |
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O9 .6301 .25 .1031 .01646 .03811 .00432 0 .00564 0 |
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OH10 .0811 .25 .4304 .00727 .00838 .00576 0 .00431 0 |
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Delindeite |
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Ferraris G, Ivaldi G, Pushcharovsky D Y, Zubkova N V, Pekov I V |
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The Canadian Mineralogist 39 (2001) 1307-1316 |
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The crystal structure of delindeite, Ba2{(Na,K,_)3(Ti,Fe)[Ti2(O,OH)4Si4O14](H2O,OH)2}, |
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a member of the mero-plesiotype bafertisite series |
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_database_code_amcsd 0005741 |
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5.327 6.856 21.51 90 93.80 90 A2/m |
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atom x y z occ Uiso |
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Ba .2539 0 .27141 .96 .017 |
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Ba' .254 0 .221 .02 .015 |
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Ba" .261 0 .320 .02 .015 |
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Ti(1) 0 0 0 .015 |
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Ti(2) .2731 1/2 .3453 .057 |
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Si .7891 -.2298 .3788 .020 |
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Na(1) -.055 0 .503 .24 .029 |
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Na(2) 1/2 -.246 1/2 .56 .030 |
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O(1) .827 -.299 .4510 .029 |
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O(2) .097 0 .6252 .54 .022 |
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O(2') .326 0 .616 .46 .032 |
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O(3) .527 -.297 .3461 .061 |
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O(4) .012 -.302 .3399 .072 |
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O(5) -.272 0 .0596 .028 |
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O(6) .260 .059 .7577 .50 .022 |
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Wat(7) .287 0 .440 .58 .048 |
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Wat(7') .252 0 .476 .38 .032 |
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Gjerdingenite-Fe |
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Raade G, Ferraris G, Gula A, Ivaldi G |
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The Canadian Mineralogist 40 (2002) 1629-1639 |
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Gjerdingenite-Fe from Norway, a new mineral species |
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in the labuntsovite group: Description, crystal |
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structure and twinning |
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Locality: Norway |
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_database_code_amcsd 0005798 |
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14.529 13.943 7.837 90 117.61 90 C2/m |
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atom x y z occ Uiso |
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KB .4307 .0323 .731 .30 .078 |
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NaB .4307 .0323 .731 .18 .078 |
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WatB .4307 .0323 .731 .52 .078 |
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KB' 1/2 .8312 0 .52 .084 |
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WatB' 1/2 .8312 0 .48 .084 |
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WatC .0899 0 .335 .85 .079 |
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KC .0899 0 .335 .14 .079 |
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CaC .0899 0 .335 .01 .079 |
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FeD 0 0 1/2 .48 .016 |
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MnD 0 0 1/2 .38 .016 |
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NbM1 0 .7676 1/2 .54 .0191 |
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TiM1 0 .7676 1/2 .43 .0191 |
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FeM1 0 .7676 1/2 .02 .0191 |
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ZrM1 0 .7676 1/2 .01 .0191 |
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NbM2 3/4 3/4 1/2 .54 .0204 |
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TiM2 3/4 3/4 1/2 .43 .0204 |
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FeM2 3/4 3/4 1/2 .02 .0204 |
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ZrM2 3/4 3/4 1/2 .01 .0204 |
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Si1 .2079 .1091 .7998 .0143 |
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Si2 .6852 .8897 .7542 .0147 |
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O1 .9032 .7704 .6113 .017 |
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O2 .9161 .8822 .3308 .016 |
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O3 .2598 .8705 .3787 .018 |
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O4 .2721 .8198 .7334 .018 |
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O5 .4152 .82098 .3032 .022 |
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O6 .3557 0 .2710 .012 |
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O7 .2331 .8721 .0260 .020 |
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O8 .2422 0 .7844 .020 |
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Wat 0 .140 0 .102 |
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Ferriallanite-(Ce) |
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Kartashov P M, Ferraris G, Ivaldi G, Sokolova E V, McCammon C A |
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The Canadian Mineralogist 41 (2003) 829-830 |
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Ferriallanite-(Ce), CaCeFeAlFe(SiO4)(Si2O7)O(OH), a new member of the |
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epidote group: Description, X-ray and Mossbauer study: Errata |
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Note: supercedes data from The Canadian Mineralogist 40 (2002) 1641-1648 |
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_database_code_amcsd 0005860 |
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8.962 5.836 10.182 90 115.02 90 P2_1/m |
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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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CaA1 .75593 3/4 .14914 .97 .0129 .0199 .0098 .0139 0 .0120 0 |
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CeA1 .75593 3/4 .14914 .03 .0129 .0199 .0098 .0139 0 .0120 0 |
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CeA2 .5930 3/4 .42969 .89 .0101 .0073 .0141 .0080 0 .0023 0 |
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CaA2 .5930 3/4 .42969 .11 .0101 .0073 .0141 .0080 0 .0023 0 |
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Si1 .3426 3/4 .03835 .0069 .0060 .0072 .0073 0 .0027 0 |
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Si2 .6854 1/4 .27559 .0079 .0069 .0083 .0094 0 .0043 0 |
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Si3 .1930 3/4 .32639 .94 .0066 .0050 .0075 .0074 0 .0027 0 |
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Al3 .1930 3/4 .32639 .06 .0066 .0050 .0075 .0074 0 .0027 0 |
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FeM1 0 0 0 .80 .0068 .0057 .0063 .0084 -.0001 .0029 .0005 |
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TiM1 0 0 0 .14 .0068 .0057 .0063 .0084 -.0001 .0029 .0005 |
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AlM1 0 0 0 .06 .0068 .0057 .0063 .0084 -.0001 .0029 .0005 |
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AlM2 0 0 1/2 .56 .0077 .0060 .0070 .0093 .0004 .0023 -.0007 |
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FeM2 0 0 1/2 .44 .0077 .0060 .0070 .0093 .0004 .0023 -.0007 |
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FeM3 .30699 1/4 .21701 .93 .0095 .0058 .0106 .0100 0 .0012 0 |
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MnM3 .30699 1/4 .21701 .07 .0095 .0058 .0106 .0100 0 .0012 0 |
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O1 .2382 .9863 .0256 .0100 .0088 .0068 .0160 .0010 .0068 .0002 |
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O2 .3169 .9691 .3670 .0098 .0082 .0097 .0106 -.0017 .0031 .0003 |
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O3 .7955 .0178 .3304 .0125 .0103 .0077 .0152 .0004 .0013 -.0012 |
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O4 .0627 1/4 .1374 .0093 .0075 .0107 .0079 0 .0016 0 |
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O5 .0525 3/4 .1558 .0101 .0098 .0109 .0085 0 .0030 0 |
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O6 .0742 3/4 .4132 .0104 .0098 .0118 .0130 0 .0075 0 |
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O7 .5102 3/4 .1814 .0123 .0100 .0150 .0099 0 .0020 0 |
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O8 .5445 1/4 .3325 .0168 .0080 .032 .012 0 .0055 0 |
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O9 .6041 1/4 .0977 .0144 .015 .020 .0098 0 .0064 0 |
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O10 .0937 1/4 .4316 .0115 .01 .014 .011 0 .0054 0 |
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H .083 1/4 .358 .05 |
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Anorthoclase |
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Nestola F, Curetti N, Benna P, Ivaldi G, Angel R, Bruno E |
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The Canadian Mineralogist 46 (2008) 1443-1454 |
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Compressibility and high-pressure behavior of Ab63Or27An10 anorthoclase |
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Locality: Torino, Italy |
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Note: P = 0.0001 GPa |
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_database_code_amcsd 0006199 |
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8.278 12.949 7.145 91.79 116.16 90.19 C-1 |
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atom x y z occ Uiso |
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Na .2751 .0027 .1369 .63 .079 |
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K .2751 .0027 .1369 .27 .079 |
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Ca .2751 .0027 .1369 .10 .079 |
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Al10 .0061 .1737 .2165 .275 .023 |
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Si10 .0061 .1737 .2165 .725 .023 |
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Al1m .0043 .8178 .2213 .275 .028 |
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Si1m .0043 .8178 .2213 .725 .028 |
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Al20 .6969 .1139 .3392 .275 .024 |
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Si20 .6969 .1139 .3392 .725 .024 |
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Al2m .6938 .8814 .3492 .275 .022 |
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Si2m .6938 .8814 .3492 .725 .022 |
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OA1 .0002 .1362 .9934 .046 |
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OA2 .6040 .9967 .2817 .034 |
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OB0 .8262 .1246 .2218 .032 |
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OBm .8250 .8590 .2378 .037 |
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OC0 .0212 .2998 .2625 .036 |
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OCm .0262 .6915 .2441 .044 |
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OD0 .1889 .1184 .3917 .034 |
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ODm .1861 .8727 .4065 .049 |
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Anorthoclase |
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Nestola F, Curetti N, Benna P, Ivaldi G, Angel R, Bruno E |
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The Canadian Mineralogist 46 (2008) 1443-1454 |
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Compressibility and high-pressure behavior of Ab63Or27An10 anorthoclase |
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Locality: Torino, Italy |
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Note: P = 4.7 GPa |
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_database_code_amcsd 0006200 |
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7.959 12.767 6.999 92.51 116.50 90.69 C-1 |
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atom x y z occ Uiso |
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Na .2616 .0050 .1356 .63 .053 |
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K .2616 .0050 .1356 .27 .053 |
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Ca .2616 .0050 .1356 .10 .053 |
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Al10 .0018 .1674 .2165 .275 .021 |
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Si10 .0018 .1674 .2165 .725 .021 |
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Al1m -.0033 .8147 .2247 .275 .021 |
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Si1m -.0033 .8147 .2247 .725 .021 |
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Al20 .6850 .1085 .3246 .275 .022 |
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Si20 .6850 .1085 .3246 .725 .022 |
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Al2m .6767 .8771 .3568 .275 .021 |
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Si2m .6767 .8771 .3568 .725 .021 |
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OA1 .0025 .1351 .9830 .036 |
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OA2 .5795 .9917 .2826 .026 |
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OB0 .8087 .1058 .1960 .037 |
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OBm .8072 .8503 .2329 .035 |
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OC0 -.0012 .2925 .2719 .026 |
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OCm .0093 .6873 .2235 .024 |
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OD0 .1901 .1181 .3925 .043 |
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ODm .1798 .8706 .4101 .030 |
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Anorthoclase |
|
Nestola F, Curetti N, Benna P, Ivaldi G, Angel R, Bruno E |
| |
The Canadian Mineralogist 46 (2008) 1443-1454 |
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Compressibility and high-pressure behavior of Ab63Or27An10 anorthoclase |
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Locality: Torino, Italy |
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Note: P = 6.0 GPa |
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_database_code_amcsd 0006201 |
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7.890 12.720 6.960 92.46 116.53 90.83 C-1 |
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atom x y z occ Uiso |
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Na .2593 .0050 .1378 .63 .050 |
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K .2593 .0050 .1378 .27 .050 |
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Ca .2593 .0050 .1378 .10 .050 |
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Al10 .0018 .1666 .2208 .275 .024 |
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Si10 .0018 .1666 .2208 .725 .024 |
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Al1m -.0071 .8144 .2222 .275 .020 |
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Si1m -.0071 .8144 .2222 .725 .020 |
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Al20 .6838 .1074 .3259 .275 .022 |
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Si20 .6838 .1074 .3259 .725 .022 |
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Al2m .6716 .8764 .3518 .275 .022 |
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Si2m .6716 .8764 .3518 .725 .022 |
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OA1 .0047 .1351 .9871 .036 |
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OA2 .5737 .9908 .2765 .026 |
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OB0 .8045 .1038 .1936 .048 |
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OBm .7976 .8494 .2201 .040 |
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OC0 -.0095 .2925 .2700 .026 |
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OCm .0052 .6872 .2226 .030 |
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OD0 .1928 .1179 .3950 .049 |
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ODm .1752 .8713 .4119 .038 |
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Muscovite |
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Catti M, Ferraris G, Ivaldi G |
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European Journal of Mineralogy 1 (1989) 625-632 |
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Thermal strain analysis in the crystal structure of muscovite at 700 C |
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T = 25 C |
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_database_code_amcsd 0006358 |
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5.191 9.006 20.068 90 95.77 90 C2/c |
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atom x y z occ Biso |
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K 0 .0989 1/4 .88 1.86 |
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Na 0 .0989 1/4 .11 1.86 |
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Al .2502 .0834 .0001 .96 .81 |
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Fe .2502 .0834 .0001 .03 .81 |
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Mg .2502 .0834 .0001 .01 .81 |
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AlT1 .4650 .9298 .1354 .23 .90 |
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SiT1 .4650 .9298 .1354 .77 .90 |
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AlT2 .4513 .2585 .1355 .23 .91 |
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SiT2 .4513 .2585 .1355 .77 .91 |
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O1 .4146 .0932 .1685 1.38 |
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O2 .2519 .8096 .1573 1.50 |
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O3 .2515 .3716 .1689 1.39 |
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O4 .4623 .9442 .0535 1.01 |
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O5 .3835 .2515 .0534 1.01 |
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O6 .4577 .5614 .0500 1.10 |
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H .371 .627 .050 6.3 |
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Muscovite |
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Catti M, Ferraris G, Ivaldi G |
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European Journal of Mineralogy 1 (1989) 625-632 |
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Thermal strain analysis in the crystal structure of muscovite at 700 C |
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T= 700 C |
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_database_code_amcsd 0006359 |
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5.229 9.076 20.322 90 95.74 90 C2/c |
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atom x y z occ Biso |
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K 0 .0983 1/4 .88 5.2 |
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Na 0 .0983 1/4 .11 5.2 |
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Al .2517 .0836 .0001 .96 1.54 |
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Fe .2517 .0836 .0001 .03 1.54 |
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Mg .2517 .0836 .0001 .01 1.54 |
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AlT1 .4642 .9306 .1344 .23 1.51 |
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SiT1 .4642 .9306 .1344 .77 1.51 |
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AlT2 .4510 .2590 .1344 .23 1.49 |
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SiT2 .4510 .2590 .1344 .77 1.49 |
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O1 .4297 .0937 .1670 2.6 |
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O2 .2402 .8208 .1566 3.0 |
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O3 .2397 .3629 .1671 2.7 |
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O4 .4631 .9451 .0534 1.9 |
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O5 .3795 .2514 .0532 1.9 |
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O6 .4576 .5622 .0492 2.7 |
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H .371 .627 .050 6.3 |
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Muscovite-3T |
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Amisano-Canesi A, Chiari G, Ferraris G, Ivaldi G, Soboleva S V |
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European Journal of Mineralogy 6 (1994) 489-496 |
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Muscovite- and phengite-3T: crystal structure and conditions of formation |
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Locality: Kazakhstan |
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_database_code_amcsd 0006546 |
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5.212 5.212 29.804 90 90 120 P3_112 |
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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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K .1285 .2570 1/6 .93 .0266 .0269 .0273 .0257 .0137 .0002 0 |
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Na .1285 .2570 1/6 .03 .0266 .0269 .0273 .0257 .0137 .0002 0 |
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AlM2 .7966 .8983 0 .0069 .009 .0058 .0069 .0045 0 -.0001 |
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AlM3 .4570 .2285 0 .50 .0057 .006 .0058 .0049 .0032 .0018 .0009 |
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FeM3 .4570 .2285 0 .25 .0057 .006 .0058 .0049 .0032 .0018 .0009 |
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MgM3 .4570 .2285 0 .21 .0057 .006 .0058 .0049 .0032 .0018 .0009 |
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TiM3 .4570 .2285 0 .04 .0057 .006 .0058 .0049 .0032 .0018 .0009 |
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SiT1 .7861 .5813 .09046 .828 .0089 .0089 .0093 .0087 .0047 .0002 .0003 |
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AlT1 .7861 .5813 .09046 .172 .0089 .0089 .0093 .0087 .0047 .0002 .0003 |
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SiT2 .4689 .9219 .09055 .822 .0087 .0086 .0086 .0090 .0042 .0002 .0000 |
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AlT2 .4689 .9219 .09055 .178 .0087 .0086 .0086 .0090 .0042 .0002 .0000 |
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O1 .7491 .5683 .0359 .014 .011 .015 .014 .005 .000 .002 |
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O2 .5042 .9422 .0359 .014 .016 .014 .011 .008 -.001 -.0006 |
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O3 .6624 .7857 .11309 .017 .020 .018 .017 .013 -.001 .000 |
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O4 .1280 .7084 .10697 .019 .016 .018 .016 .004 .001 .003 |
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O5 .5920 .252 .1126 .018 .019 .017 .018 .010 .000 .000 |
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O6 .1259 .1912 .03462 .016 .017 .017 .017 .010 .000 -.001 |
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H .014 .291 .042 .03 |
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Muscovite-3T |
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Amisano-Canesi A, Chiari G, Ferraris G, Ivaldi G, Soboleva S V |
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European Journal of Mineralogy 6 (1994) 489-496 |
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Muscovite- and phengite-3T: crystal structure and conditions of formation |
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Locality: Dora-Maira |
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_database_code_amcsd 0006547 |
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5.212 5.212 29.804 90 90 120 P3_112 |
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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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K .1277 .2554 1/6 .92 .0103 .0304 .0293 .0318 .0147 -.0005 0 |
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Na .1277 .2554 1/6 .01 .0103 .0304 .0293 .0318 .0147 -.0005 0 |
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AlM2 .7969 .8985 0 .0132 .0069 .0129 .0066 .0066 0 .0002 |
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MgM2 .7969 .8985 0 .60 .0132 .0069 .0129 .0066 .0066 0 .0002 |
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TiM3 .4556 .2278 0 .01 .0121 .0117 .0118 .0130 .0058 0 .0007 |
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AlM3 .4556 .2278 0 .41 .0121 .0117 .0118 .0130 .0058 0 .0007 |
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TiM3 .4556 .2278 0 .01 .0121 .0117 .0118 .0130 .0058 0 .0007 |
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AlT1 .7862 .5812 .09029 .115 .0109 .0115 .0105 .0116 .0061 .0000 .0005 |
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SiT1 .7862 .5812 .09029 .885 .0109 .0115 .0105 .0116 .0061 .0000 .0005 |
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AlT2 .4678 .9209 .09024 .115 .0105 .0099 .0088 .0122 .0041 -.0003 -.0001 |
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SiT2 .4678 .9209 .09024 .885 .0105 .0099 .0088 .0122 .0041 -.0003 -.0001 |
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O1 .7558 .5683 .03612 .017 .018 .020 .0155 .01 .0000 .0015 |
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O2 .4998 .9374 .03620 .0160 .018 .016 .0156 .0093 -.0003 .0005 |
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O3 .6519 .7750 .11282 .0182 .021 .018 .0186 .0120 -.0009 .0005 |
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O4 .1264 .7179 .10738 .0193 .017 .019 .019 .007 .001 .0012 |
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O5 .6019 .2510 .11251 .021 .025 .017 .019 .010 -.0006 -.0014 |
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O6 .1236 .1939 .03511 .0193 .024 .020 .0184 .014 -.0003 -.0017 |
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H .102 .359 .030 .05 |
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Magnesiodumortierite |
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Ferraris G, Ivaldi G, Chopin C |
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European Journal of Mineralogy 7 (1995) 167-174 |
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Magnesiodumortierite, a new mineral from very-high-pressure |
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rocks (Western Alps). Part I: Crystal structure |
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_database_code_amcsd 0006582 |
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11.91 20.40 4.730 90 90 90 Pmcn |
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atom x y z occ Biso |
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MgM1 3/4 .2497 .3910 .49 1.49 |
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TiM1 3/4 .2497 .3910 .19 1.49 |
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FeM1 3/4 .2497 .3910 .01 1.49 |
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AlM2 .6109 .4731 .5588 .95 .40 |
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AlM3 .4922 .4321 .0610 .95 .40 |
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AlM4 .3653 .2920 .0660 .71 .72 |
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MgM4 .3653 .2920 .0660 .25 .72 |
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B 1/4 .4155 .231 .72 |
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SiT1 3/4 .4075 .0879 .78 |
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SiT2 .5242 .3302 .5893 .94 .49 |
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PT2 .5242 .3302 .5893 .01 .49 |
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O1 3/4 .4552 .3776 .86 |
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O2 3/4 .3289 .1535 .5 1.22 |
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OH2 3/4 .3289 .1535 .5 1.22 |
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O3 .6409 .4262 .8985 .69 |
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O4 .4375 .2839 .4160 .97 |
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O5 .5514 .3945 .3972 .74 |
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O6 .4563 .3539 .8790 .96 |
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O7 .6378 .2890 .6546 .5 1.21 |
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OH7 .6378 .2890 .6546 .5 1.21 |
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O8 1/4 .3501 .1852 1.14 |
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O9 .3502 .4478 .2550 .77 .77 |
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OH9 .3502 .4478 .2550 .23 .77 |
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O10 1/4 .2752 .7552 1.21 |
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O11 .4673 .4886 .7499 .65 |
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H 1/4 .312 -.332 2.3 |
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Altisite |
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Ferraris G, Ivaldi G, Khomyakov A P |
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European Journal of Mineralogy 7 (1995) 537-546 |
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Altisite Na3K6Ti2[Al2Si8O26]Cl3 a new hyperalkaline |
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aluminosilicate from Kola Peninsula (Russia) related to |
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lemoynite: crystal structure and thermal evolution |
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Sample: RT, T = 20 C, before heating |
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Locality: Kola Peninsula, Russia |
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_database_code_amcsd 0006594 |
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10.363 16.310 9.132 90 105.34 90 C2/m |
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atom x y z occ Uiso |
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K1 .20736 .14143 .10725 .95 .0176 |
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Na1 .20736 .14143 .10725 .05 .0176 |
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K2 .0992 .0081 .3636 .425 .036 |
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Na2 .0992 .0081 .3636 .075 .036 |
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Na1 0 .38349 1/2 .0143 |
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Na2 0 1/2 0 .0329 |
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Ti 1/4 1/4 1/2 .0046 |
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Si1 .72539 .09782 .26426 .0059 |
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Si2 .94853 .21292 .27675 .0063 |
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Al 0 .31610 0 .0069 |
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O1 .8755 .12217 .2527 .0115 |
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O2 .6906 .14466 .4031 .0107 |
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O3 .6219 .11684 .1022 .0122 |
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O4 .7308 0 .2970 .0120 |
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O5 .8684 .26948 .3691 .0087 |
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O6 .9285 .25297 .1096 .0125 |
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O7 .1045 .19446 .3543 .0117 |
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Cl1 0 0 0 .0209 |
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Cl2 .11781 1/2 .72409 .0206 |
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Altisite |
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Ferraris G, Ivaldi G, Khomyakov A P |
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European Journal of Mineralogy 7 (1995) 537-546 |
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Altisite Na3K6Ti2[Al2Si8O26]Cl3 a new hyperalkaline |
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aluminosilicate from Kola Peninsula (Russia) related to |
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lemoynite: crystal structure and thermal evolution |
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Sample: HT, T = 700 C |
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Locality: Kola Peninsula, Russia |
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_database_code_amcsd 0006595 |
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10.423 16.333 9.160 90 105.62 90 C2/m |
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atom x y z occ Uiso |
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K1 .2052 .14147 .1066 .95 .0563 |
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Na1 .2052 .14147 .1066 .05 .0563 |
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K2 .1028 .0151 .3665 .425 .086 |
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Na2 .1028 .0151 .3665 .075 .086 |
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Na1 0 .3847 1/2 .0465 |
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Na2 0 1/2 0 .081 |
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Ti 1/4 1/4 1/2 .0148 |
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Si1 .72627 .09803 .26440 .0164 |
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Si2 .94619 .21412 .27537 .0173 |
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Al 0 .31552 0 .0191 |
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O1 .8749 .1234 .2520 .0292 |
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O2 .6946 .1428 .4065 .0303 |
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O3 .6209 .1183 .1052 .0343 |
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O4 .7319 0 .2918 .032 |
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O5 .8649 .2703 .3657 .0260 |
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O6 .9276 .2530 .1086 .0355 |
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O7 .1013 .1972 .3549 .0341 |
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Cl1 0 0 0 .078 |
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Cl2 .1212 1/2 .7282 .0694 |
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Altisite |
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Ferraris G, Ivaldi G, Khomyakov A P |
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European Journal of Mineralogy 7 (1995) 537-546 |
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Altisite Na3K6Ti2[Al2Si8O26]Cl3 a new hyperalkaline |
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aluminosilicate from Kola Peninsula (Russia) related to |
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lemoynite: crystal structure and thermal evolution |
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Sample: RT', T = 20 C, after heating |
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Locality: Kola Peninsula, Russia |
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_database_code_amcsd 0006596 |
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10.337 16.257 9.099 90 105.49 90 C2/m |
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atom x y z occ Uiso |
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K1 .20868 .14134 .10698 .95 .0206 |
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Na1 .20868 .14134 .10698 .05 .0206 |
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K2 .1006 -.0090 .3605 .425 .034 |
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Na2 .1006 -.0090 .3605 .075 .034 |
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Na1 0 .38382 1/2 .0132 |
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Na2 0 1/2 0 .0292 |
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Ti 1/4 1/4 1/2 .0039 |
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Si1 .72500 .09780 .26499 .0056 |
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Si2 .94867 .21186 .27612 .0063 |
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Al 0 .31469 0 .0071 |
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O1 .8764 .12060 .2555 .0108 |
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O2 .6896 .1447 .4040 .0110 |
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O3 .6221 .1180 .1023 .0128 |
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O4 .7276 0 .2974 .0118 |
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O5 .8693 .26881 .3692 .0090 |
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O6 .9258 .2515 .1077 .0138 |
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O7 .1055 .1939 .3517 .0127 |
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Cl1 0 0 0 .0305 |
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Cl2 .12081 1/2 .7278 .0230 |
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Nafertisite |
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Ferraris G, Ivaldi G, Khomyakov A P, Soboleva S V, Belluso E, Pavese A |
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European Journal of Mineralogy 8 (1996) 241-249 |
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Nafertisite, a layer titanosilicate member of a polysomatic series including mica |
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_database_code_amcsd 0006619 |
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5.353 16.176 21.95 90 94.6 90 A2/m |
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atom x y z occ Uiso |
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Na1 1/2 0 0 .05 |
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Na2 0 -.154 0 .5 .02 |
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Na2' 0 -.279 0 .5 .02 |
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Fe1 .242 .3994 -.2649 .8 .010 |
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Fe2 .257 .8001 -.2453 .8 .016 |
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Fe3 .258 0 -.2319 .8 .012 |
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Ti -.036 0 -.0980 .005 |
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Si1 .444 -.122 -.117 .073 |
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Si2 .434 .312 -.133 .042 |
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Si3 -.064 .408 -.136 .030 |
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O1 .387 .301 -.206 .02 |
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OH2 .390 1/2 -.223 .03 |
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O3 .411 -.104 -.186 .01 |
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O4 -.109 .404 -.207 .05 |
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OH5 .104 .295 -.305 .02 |
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O6 .075 1/2 -.328 .02 |
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O7 .215 .362 -.109 .02 |
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O8 .725 -.089 -.081 .01 |
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O9 .247 .082 -.079 .06 |
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O10 .455 .222 -.100 .01 |
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O11 .752 .360 -.105 .05 |
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O12 -.073 1/2 -.105 .03 |
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O13 0 0 0 .00 |
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Phlogopite-2O |
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Ferraris G, Gula A, Ivaldi G, Nespolo M, Sokolova E, Uvarova Y, Khomyakov A P |
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European Journal of Mineralogy 13 (2001) 1013-1023 |
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First structure determination of an MDO-2O mica polytype associated with a 1M polytype |
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_database_code_amcsd 0006910 |
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5.2781 9.141 20.124 90 90 90 Ccmm |
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atom x y z occ Uiso |
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K .6662 0 1/4 .97 .0326 |
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Na .6662 0 1/4 .03 .0326 |
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MgM1 0 0 0 .68 .0105 |
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FeM1 0 0 0 .11 .0105 |
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LiM1 0 0 0 .21 .0105 |
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MgM2 0 .66627 0 .66 .0106 |
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FeM2 0 .66627 0 .11 .0106 |
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LiM2 0 .66627 0 .23 .0106 |
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SiT .16620 .16668 .13564 .85 .0086 |
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AlT .16620 .16668 .13564 .15 .0086 |
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O1 .1550 0 .16637 .0181 |
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O2 .4215 .2448 .16636 .0182 |
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O3 .1660 .1667 .05551 .0115 |
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Oh .6681 0 .05185 .6 .0131 |
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F .6681 0 .05185 .4 .0131 |
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H .655 0 .088 .6 .0300 |
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Fluorophlogopite-1M |
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Ferraris G, Gula A, Ivaldi G, Nespolo M, Sokolova E, Uvarova Y, Khomyakov A P |
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European Journal of Mineralogy 13 (2001) 1013-1023 |
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First structure determination of an MDO-2O mica polytype associated with a 1M polytype |
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_database_code_amcsd 0006911 |
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5.305 9.199 10.232 90 100.03 90 C2/m |
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atom x y z occ Uiso |
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K 0 1/2 0 .97 .0366 |
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Na 0 1/2 0 .03 .0366 |
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MgM1 0 0 1/2 .72 .0106 |
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FeM1 0 0 1/2 .12 .0106 |
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LiM1 0 0 1/2 .16 .0106 |
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MgM2 0 .3337 1/2 .71 .0123 |
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FeM2 0 .3337 1/2 .11 .0123 |
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LiM2 0 .3337 1/2 .18 .0123 |
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SiT .0762 .16676 .22871 .85 .0085 |
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AlT .0762 .16676 .22871 .15 .0085 |
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O1 .0419 0 .1676 .0198 |
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O2 .3127 .2432 .1675 .0196 |
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O3 .1298 .1670 .3895 .0109 |
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Oh .1330 1/2 .3968 .4 .0137 |
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F .1330 1/2 .3968 .6 .0137 |
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H .112 1/2 .301 .4 .0300 |
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| Download AMC data (View Text File)
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View JMOL 3-D Structure
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Phengite-3T |
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Ivaldi G, Ferraris G, Curetti N, Compagnoni R |
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European Journal of Mineralogy 13 (2001) 1025-1034 |
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Coexisting 3T and 2M_1 polytypes of phengite from Cima Pal (Val Savenca, western Alps): |
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Chemical and polytypic zoning and structural characterisation |
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Sample: 3TY |
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Locality: Cima Pal, Val Savenca, western Alps |
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_database_code_amcsd 0006912 |
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5.220 5.220 29.762 90 90 120 P3_112 |
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atom x y z occ Uiso |
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KI .1281 .2562 1/6 .9 .0254 |
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NaI .1281 .2562 1/6 .05 .0254 |
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AlM2 .7969 .8984 0 .755 .0101 |
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MgM2 .7969 .8984 0 .16 .0101 |
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FeM2 .7969 .8984 0 .09 .0101 |
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TiM2 .7969 .8984 0 .015 .0101 |
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AlM3 .4559 .2280 0 .755 .0108 |
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MgM3 .4559 .2280 0 .16 .0108 |
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FeM3 .4559 .2280 0 .09 .0108 |
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TiM3 .4559 .2280 0 .015 .0108 |
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SiT1 .7863 .5813 .09037 .85 .0086 |
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AlT1 .7863 .5813 .09037 .15 .0086 |
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SiT2 .4681 .9216 .09037 .85 .0094 |
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AlT2 .4681 .9216 .09037 .15 .0094 |
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O1 .6570 .7797 .1131 .0167 |
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O2 .1274 .7133 .1071 .0186 |
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O3 .5967 .2503 .1127 .0168 |
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O4 .7512 .5674 .0360 .0137 |
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O5 .5033 .9412 .0361 .0137 |
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O6 .1245 .1908 .0348 .0146 |
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H .14 .32 .038 .07 |
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|
| Download AMC data (View Text File)
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Phengite-3T |
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Ivaldi G, Ferraris G, Curetti N, Compagnoni R |
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European Journal of Mineralogy 13 (2001) 1025-1034 |
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Coexisting 3T and 2M_1 polytypes of phengite from Cima Pal (Val Savenca, western Alps): |
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Chemical and polytypic zoning and structural characterisation |
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Sample: 3TG |
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Locality: Cima Pal, Val Savenca, western Alps |
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_database_code_amcsd 0006913 |
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5.228 5.228 29.73 90 90 120 P3_112 |
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atom x y z occ Uiso |
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KI .1269 .2539 1/6 .95 .0261 |
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NaI .1269 .2539 1/6 .01 .0261 |
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AlM2 .7987 .8994 0 .7 .0086 |
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MgM2 .7987 .8994 0 .17 .0086 |
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FeM2 .7987 .8994 0 .135 .0086 |
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TiM2 .7987 .8994 0 .015 .0086 |
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AlM3 .4535 .2268 0 .7 .0114 |
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MgM3 .4535 .2268 0 .17 .0114 |
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FeM3 .4535 .2268 0 .135 .0114 |
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TiM3 .4535 .2268 0 .015 .0114 |
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SiT1 .7863 .5809 .09037 .875 .0088 |
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AlT1 .7863 .5809 .09037 .125 .0088 |
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SiT2 .4680 .9210 .09037 .875 .0081 |
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AlT2 .4680 .9210 .09037 .125 .0081 |
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O1 .6477 .7696 .1130 .0160 |
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O2 .1260 .7238 .1079 .0177 |
|
O3 .6047 .2501 .1125 .0171 |
|
O4 .7530 .5672 .0361 .0147 |
|
O5 .4989 .9360 .0362 .0132 |
|
O6 .1222 .1911 .0352 .0192 |
|
H .15 .32 .036 .04 |
|
|
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View JMOL 3-D Structure
|
| |
|
Phengite-2M1 |
| |
Ivaldi G, Ferraris G, Curetti N, Compagnoni R |
| |
European Journal of Mineralogy 13 (2001) 1025-1034 |
|
Coexisting 3T and 2M_1 polytypes of phengite from Cima Pal (Val Savenca, western Alps): |
|
Chemical and polytypic zoning and structural characterisation |
|
Sample: 2M1Y |
|
Locality: Cima Pal, Val Savenca, western Alps |
|
_database_code_amcsd 0006914 |
|
5.2132 9.051 19.937 90 95.76 90 C2/c |
|
atom x y z occ Uiso |
|
KI 0 .09634 1/4 .98 .0237 |
|
NaI 0 .09634 1/4 .02 .0237 |
|
AlM2 .24717 .08247 .00002 .775 .00824 |
|
MgM2 .24717 .08247 .00002 .12 .00824 |
|
FeM2 .24717 .08247 .00002 .105 .00824 |
|
TiM2 .24717 .08247 .00002 .01 .00824 |
|
SiT1 .46378 .92929 .13547 .845 .0071 |
|
AlT1 .46378 .92929 .13547 .155 .0071 |
|
SiT2 .45205 .25865 .13551 .845 .0073 |
|
AlT2 .45205 .25865 .13551 .155 .0073 |
|
O1 .4416 .0933 .16885 .0153 |
|
O2 .2363 .8251 .16046 .0169 |
|
O3 .2362 .3579 .16927 .0153 |
|
O4 .4576 .9393 .05396 .0123 |
|
O5 .3928 .25151 .05397 .0124 |
|
O6 .4559 .5641 .05222 .0154 |
|
H .380 .635 .056 .039 |
|
|
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View JMOL 3-D Structure
|
| |
|
Phengite-2M1 |
| |
Ivaldi G, Ferraris G, Curetti N, Compagnoni R |
| |
European Journal of Mineralogy 13 (2001) 1025-1034 |
|
Coexisting 3T and 2M_1 polytypes of phengite from Cima Pal (Val Savenca, western Alps): |
|
Chemical and polytypic zoning and structural characterisation |
|
Sample: 2M1G |
|
Locality: Cima Pal, Val Savenca, western Alps |
|
_database_code_amcsd 0006915 |
|
5.225 9.057 19.956 90 95.73 90 C2/c |
|
atom x y z occ Uiso |
|
KI 0 .09564 1/4 .99 .0254 |
|
NaI 0 .09564 1/4 .02 .0254 |
|
AlM2 .24663 .08226 .00003 .71 .0081 |
|
MgM2 .24663 .08226 .00003 .165 .0081 |
|
FeM2 .24663 .08226 .00003 .12 .0081 |
|
TiM2 .24663 .08226 .00003 .02 .0081 |
|
SiT1 .46349 .92899 .13551 .8625 .0083 |
|
AlT1 .46349 .92899 .13551 .1375 .0083 |
|
SiT2 .45222 .25859 .13555 .8625 .0092 |
|
AlT2 .45222 .25859 .13555 .1375 .0092 |
|
O1 .4469 .0934 .16886 .0159 |
|
O2 .2333 .8279 .16095 .0171 |
|
O3 .2329 .3552 .16929 .0161 |
|
O4 .4567 .9386 .05410 .0132 |
|
O5 .3946 .2515 .05413 .0133 |
|
O6 .4557 .5646 .05271 .0177 |
|
H .378 .629 .058 .07 |
|
|
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|
| |
|
Sphaerobertrandite |
| |
Pekov I V, Chukanov N V, Larsen A O, Merlino S, Pasero M, Pushcharovsky D Y, |
|
Ivaldi G, Zadov A E, Grishin V G, Asheim A, Tafto J, Chistyakova N I |
| |
European Journal of Mineralogy 15 (2003) 157-166 |
|
Sphaerobertrandite, Be3SiO4(OH)2: new data, crystal structure and genesis |
|
_database_code_amcsd 0006960 |
|
5.082 4.640 17.696 90 106.13 90 P2_1/c |
|
atom x y z Uiso |
|
Be1 .290 .416 .1198 .006 |
|
Be2 .629 .089 .9604 .007 |
|
Be3 .110 .917 .2924 .006 |
|
Si .0274 .4195 .3755 .0073 |
|
O1 .023 .574 .1430 .008 |
|
O2 .045 .571 .2933 .008 |
|
O3 .228 .069 .0990 .001 |
|
O4 .697 .974 .0540 .008 |
|
OH5 .307 .575 .0413 .011 |
|
OH6 .557 .465 .1939 .013 |
|
|
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|
| |
|
Shirokshinite |
| |
Pekov I V, Chukanov N V, Ferraris G, Ivaldi G, Pushcharovsky D Y, Zadov A E |
| |
European Journal of Mineralogy 15 (2003) 447-454 |
|
Shirokshinite, K(NaMg2)Si4O10F2, a new mica with octahedral Na from Khidiny massif, |
|
Kola Peninsula: descriptive data and structural disorder |
|
Locality: Khidiny massif, Kola Peninsula, Russia |
|
_database_code_amcsd 0006989 |
|
5.269 9.092 10.197 90 100.12 90 C2/m |
|
atom x y z occ Uiso |
|
K 0 1/2 0 .9 .035 |
|
Na 0 1/2 0 .02 .035 |
|
NaM1 0 0 1/2 .307 .013 |
|
MgM1 0 0 1/2 .657 .013 |
|
FeM1 0 0 1/2 .03 .013 |
|
MnM1 0 0 1/2 .0033 .013 |
|
TiM1 0 0 1/2 .0033 .013 |
|
NaM2 0 .3338 1/2 .307 .019 |
|
MgM2 0 .3338 1/2 .657 .019 |
|
FeM2 0 .3338 1/2 .03 .019 |
|
MnM2 0 .3338 1/2 .0033 .019 |
|
TiM2 0 .3338 1/2 .0033 .019 |
|
Si .0762 .1667 .2261 .995 .015 |
|
Al .0762 .1667 .2261 .005 .015 |
|
O1 .048 0 .164 .024 |
|
O2 .308 .2471 .1636 .024 |
|
O3 .132 .1678 .3849 .019 |
|
F .124 1/2 .3897 .039 |
|
|
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|
| |
|
Topaz |
|
Alberico A, Ferrando S, Ivaldi G, Ferraris G |
| |
European Journal of Mineralogy 15 (2003) 875-881 |
|
X-ray single-crystal structure refinement of an OH-rich topaz from Sulu UHP terrane |
|
(Eastern China) - Structural foundation of the correlation between cell parameters |
|
and fluorine content |
|
Locality: Sulu UHP terrane, Eastern China |
|
_database_code_amcsd 0007017 |
|
4.6696 8.8486 8.3915 90 90 90 Pbnm |
|
atom x y z occ Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
Al .90543 .13126 .08148 .00543 .00555 .00531 .00544 .00012 -.00009 -.00012 |
|
Si .40000 .94092 1/4 .00471 .00465 .00482 .00467 .00017 0 0 |
|
O1 .79373 .53096 1/4 .00619 .00546 .00702 .00610 .00087 0 0 |
|
O2 .45186 .75634 1/4 .00619 .00705 .00482 .00668 .00063 0 0 |
|
O3 .78824 .01025 .90720 .00607 .00588 .00641 .00590 .00101 -.00124 .00010 |
|
F .90221 .75257 .05998 .70 .00823 .00779 .00843 .00846 -.00190 .00054 .00087 |
|
O .90221 .75257 .05998 .30 .00823 .00779 .00843 .00846 -.00190 .00054 .00087 |
|
H .96 .76 .15 .30 |
|
|
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|
| |
|
Phaunouxite |
|
Catti M, Ivaldi G |
 |
Acta Crystallographica B39 (1983) 4-10 |
|
On the topotactic dehydration Ca3(AsO4)2*11H2O (phaunouxite) -> |
|
Ca3(AsO4)2*10H2O (rauenthalite), and the structures of both minerals |
|
Locality: Sainte Marie-aux-Mines, Alsace, France |
|
_database_code_amcsd 0009785 |
|
12.563 12.181 6.205 88.94 91.67 113.44 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) |
|
Ca1 .1682 .5660 .3208 .0108 .0143 .0102 .0080 .0057 -.0009 -.0007 |
|
Ca2 .1084 .3371 .8407 .0108 .0152 .0104 .0067 .0069 .0009 .0010 |
|
Ca3 .1605 .9097 .4957 .0120 .0184 .0103 .0074 .0065 .0001 .0014 |
|
As1 .2598 .1854 .1645 .0097 .0119 .0096 .0075 .0050 .0008 .0004 |
|
As2 .0859 .6283 .7746 .0084 .0128 .0088 .0037 .0063 .0004 .0006 |
|
O1 .1814 .2015 -.0493 .018 .0250 .019 .011 .014 -.008 -.004 |
|
O2 .1683 .0845 .3344 .018 .024 .017 .014 .008 .003 .007 |
|
O3 .3226 .3166 .2967 .019 .025 .015 .017 .007 -.001 -.003 |
|
O4 .3633 .1436 .0786 .018 .013 .017 .024 .007 -.004 -.007 |
|
O5 -.0452 .6345 .8097 .012 .014 .013 .009 .008 .002 .000 |
|
O6 .0535 .4850 .7066 .013 .022 .006 .011 .005 -.004 -.003 |
|
O7 .1501 .7135 .5617 .012 .023 .011 .002 .008 .003 .004 |
|
O8 .1687 .6715 .9993 .014 .021 .016 .006 .007 .000 .001 |
|
Wat1 .3618 .7127 .3905 .029 .021 .035 .032 .012 -.005 -.013 |
|
Wat2 .2515 .4467 .5563 .019 .023 .019 .014 .012 .001 -.002 |
|
Wat3 .2759 .4839 .0635 .016 .012 .021 .014 .006 .006 .001 |
|
Wat4 .0554 .2158 .5053 .014 .021 .014 .008 .011 .001 .001 |
|
Wat5 -.0879 .1696 .8650 .018 .031 .017 .006 .008 .004 -.001 |
|
Wat6 .0719 .9804 .7864 .018 .025 .012 .016 .003 -.001 -.003 |
|
Wat7 .3377 .9390 .3182 .040 .032 .048 .039 .025 .016 .019 |
|
Wat8 .3003 .9697 .7735 .048 .059 .057 .027 .043 -.030 -.031 |
|
Wat9 .4023 .8017 .8229 .039 .029 .047 .040 .015 -.005 .007 |
|
Wat10 .4349 .3049 .7068 .032 .030 .031 .036 .010 .006 .008 |
|
Wat11 .4536 .5426 .7790 .027 .017 .036 .029 .003 .006 .003 |
|
|
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|
| |
|
Rauenthalite |
|
Catti M, Ivaldi G |
|
Acta Crystallographica B39 (1983) 4-10 |
|
On the topotactic dehydration Ca3(AsO4)2*11H2O (phaunouxite) -> |
|
Ca3(AsO4)2*10H2O (rauenthalite), and the structures of both minerals |
|
Locality: Sainte Marie-aux-Mines, Alsace, France |
|
_database_code_amcsd 0009786 |
|
12.564 12.169 6.195 89.09 79.69 118.58 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) |
|
Ca1 .1852 .5871 .2560 .020 .023 .012 .024 .015 -.001 -.005 |
|
Ca2 .1258 .3560 .7921 .018 .020 .010 .023 .011 -.006 .000 |
|
Ca3 .1642 .9274 .4295 .018 .020 .013 .021 .012 -.009 -.006 |
|
As1 .2783 .2190 .0583 .018 .019 .010 .025 .011 -.009 -.004 |
|
As2 .0903 .6369 .7388 .016 .019 .009 .019 .010 -.009 -.005 |
|
O1 .195 .223 -.128 .021 |
|
O2 .179 .108 .261 .021 |
|
O3 .351 .361 .148 .018 |
|
O4 .381 .176 -.073 .022 |
|
O5 -.052 .621 .832 .014 |
|
O6 .064 .494 .674 .022 |
|
O7 .158 .732 .506 .023 |
|
O8 .176 .688 .929 .016 |
|
Wat1 .387 .765 .224 .031 |
|
Wat2 .289 .484 .453 .019 |
|
Wat3 .307 .523 -.057 .029 |
|
Wat4 .067 .227 .482 .020 |
|
Wat5 -.093 .160 .904 .019 |
|
Wat6 .071 .984 .760 .014 |
|
Wat7 .364 .986 .179 .024 |
|
Wat8 .315 .007 .647 .040 |
|
Wat9 .414 .850 .681 .035 |
|
Wat10 .486 .342 .445 .044 |
|
|
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|
| |
|
Cattiite |
|
Catti M, Franchini-Angela M, Ivaldi G |
|
Zeitschrift fur Kristallographie 155 (1981) 53-64 |
|
A case of polytypism in hydrated oxysalts: |
|
the crystal structure of Mg3(PO4)2*22H2O-II |
|
Locality: synthetic |
|
_database_code_amcsd 0010835 |
|
6.937 6.932 16.132 82.15 89.72 119.49 P-1 |
|
atom x y z B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Mg1 0 .5 0 .01470 .01395 .00124 .00718 -.00039 -.00060 |
|
Mg2 .6483 .2510 .34371 .01049 .01007 .00135 .00488 -.00013 -.00042 |
|
P .0031 .9632 .24028 .00842 .00944 .00125 .00453 -.00031 -.00073 |
|
O1 .9739 .9293 .3369 .01381 .00986 .00167 .00495 .00000 -.00002 |
|
O2 .1470 .2165 .2077 .01173 .01902 .00216 .00760 -.00107 -.00231 |
|
O3 .1173 .8372 .2137 .01312 .01268 .00187 .00767 -.00005 -.00108 |
|
O4 .7737 .8735 .2056 .01312 .01197 .00138 .00530 -.00036 -.00079 |
|
Ow1 .7765 .3162 .1055 .03590 .01338 .00177 .00767 .00104 -.00079 |
|
Ow2 .1703 .7771 .0582 .03245 .03452 .00187 .02720 -.00026 .00000 |
|
Ow3 .2045 .3862 .0472 .02623 .02254 .00207 .01185 .00208 -.00026 |
|
Ow4 .7473 .0684 .4254 .01242 .01973 .00315 .00906 -.00130 -.00369 |
|
Ow5 .7613 .5082 .4116 .01242 .01338 .00177 .00627 .00033 -.00063 |
|
Ow6 .9686 .4124 .2855 .02623 .01268 .00138 .00418 .00000 -.00105 |
|
Ow7 .5721 .4165 .2404 .01173 .01268 .00216 .00418 -.00099 .00034 |
|
Ow8 .3408 .1484 .4078 .01450 .01197 .00236 .00697 .00104 .00052 |
|
Ow9 .5020 .9672 .2855 .03383 .03311 .00167 .02790 .00156 .00158 |
|
Ow10 .6450 .8168 .0488 .01795 .02325 .00226 .00906 -.00078 -.00079 |
|
Ow11 .2786 .5280 .4150 .02140 .02184 .00207 .00906 -.00182 -.00105 |
|
H1 .722 .351 .134 |
|
H2 .756 .195 .130 |
|
H3 .130 .790 .107 |
|
H4 .237 .895 .033 |
|
H5 .190 .328 .098 |
|
H6 .249 .324 .022 |
|
H7 .820 .018 .402 |
|
H8 .717 .021 .470 |
|
H9 .850 .655 .388 |
|
H10 .762 .504 .459 |
|
H11 .000 .524 .264 |
|
H12 .038 .352 .257 |
|
H13 .432 .356 .232 |
|
H14 .629 .552 .237 |
|
H15 .207 .059 .384 |
|
H16 .332 .260 .412 |
|
H17 .588 .933 .256 |
|
H18 .384 .932 .259 |
|
H19 .519 .747 .055 |
|
H20 .692 .843 .095 |
|
H21 .361 .655 .393 |
|
H22 .174 .489 .390 |
|
|
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|
| |
|
Ca5H2(AsO4)4*5H2O |
| |
Catti M, Ivaldi G |
|
Zeitschrift fur Kristallographie 157 (1981) 119-130 |
|
Mechanism of the reaction Ca5H2(AsO4)4*9H2O (ferrarisite) -> |
|
Ca5H2(AsO4)4*5H2O) (dimorph of vladimirite), and structure of the latter phase |
|
Note: formed by dehydrating ferrarisite at 60 C |
|
Locality: Sainte-Marie-aux-Mines (Alsace), France |
|
_database_code_amcsd 0010836 |
|
8.286 6.673 9.743 86.58 111.10 99.74 P-1 |
|
atom x y z occ Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
As1 .4621 .1278 .8103 .022 .007 .040 .008 .023 .005 |
|
As2 -.0476 .3509 .8099 .018 .005 .240 -.002 .015 -.003 |
|
Ca1 .6525 .6519 .9093 .016 .005 .048 -.003 .017 -.001 |
|
Ca2 .1172 .8458 .9150 .021 .008 .033 -.002 .020 -.002 |
|
Ca3 -.148 .304 .422 .5 .059 .040 .011 -.004 .014 -.037 |
|
O1 .466 .332 .901 .022 |
|
O2 .624 -.002 .900 .018 |
|
O3 .266 -.021 .756 .020 |
|
O4 .488 .207 .647 .029 |
|
O5 .095 .549 .783 .017 |
|
O6 .065 .182 .930 .014 |
|
O7 -.177 .419 .894 .023 |
|
O8 -.178 .232 .649 .016 |
|
Wat1 .434 .641 .653 .5 .035 |
|
Wat2 .817 .832 .720 .029 |
|
Wat3 -.072 .640 .524 .5 .058 |
|
Wat4 .137 .287 .540 .5 .036 |
|
|
| Download AMC data (View Text File)
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|
| |
|
Kristiansenite |
| |
Ferraris G, Gula A, Ivaldi G, Nespolo M, Raade G |
|
Zeitschrift fur Kristallographie 216 (2001) 442-448 |
|
Crystal structure of kristiansenite: a case of class IIB twinning by metric merohedry |
|
Locality: amazonite pegmatite, Heftetjern, Tordal, Telemark, Norway |
|
_database_code_amcsd 0011092 |
|
10.028 8.408 13.339 90.01 109.10 90.00 C1 |
|
atom x y z occ Uiso |
|
Ca1 .3993 .1523 .1310 .0151 |
|
Ca2 .6006 .1491 .8614 .0159 |
|
Ca3 .1012 .9484 .3627 .0169 |
|
Ca4 -.0995 .9453 .6340 .0162 |
|
SnM1 .14016 .5338 .38844 .99 .0062 |
|
FeM1 .14016 .5338 .38844 .01 .0062 |
|
SnM2 .6410 .5633 .8882 .61 .0072 |
|
ScM2 .6410 .5633 .8882 .39 .0072 |
|
SnM3 .3550 .5631 .10884 .30 .0073 |
|
ScM3 .3550 .5631 .10884 .50 .0073 |
|
FeM3 .3550 .5631 .10884 .20 .0073 |
|
SnM4 .8543 .5363 .6089 .17 .0094 |
|
ScM4 .8543 .5363 .6089 .63 .0094 |
|
FeM4 .8543 .5363 .6089 .20 .0094 |
|
Si1 .3735 .7670 .3197 .0078 |
|
Si2 .1653 .8759 .1162 .0068 |
|
Si3 .6285 .7676 .6791 .0087 |
|
Si4 .8327 .8767 .8819 .0070 |
|
Si5 .3320 .2209 .3811 .0070 |
|
Si6 .1285 .3321 .1774 .0069 |
|
Si7 .6652 .2245 .6152 .0069 |
|
Si8 .8710 .3311 .8185 .0077 |
|
O1 .4153 .6096 .2681 .010 |
|
OH2 .5109 .8532 .4011 .005 |
|
O3 .2492 .7342 .3694 .010 |
|
O4 .3008 .8948 .2250 .011 |
|
O5 .1863 .022 .0449 .011 |
|
O6 .1724 .7036 .0651 .013 |
|
O7 .0256 .8987 .1531 .010 |
|
O8 .7483 .7378 .6277 .012 |
|
O9 .5828 .6114 .7298 .011 |
|
O10 .6946 .8965 .7739 .011 |
|
O11 .4873 .8474 .5929 .010 |
|
O12 .8136 .025 -.0464 .010 |
|
O13 .8243 .7016 -.0685 .011 |
|
O14 -.0264 .8947 .8451 .010 |
|
O15 .8112 .579 .4534 .010 |
|
O16 .4760 .2049 .3512 .010 |
|
O17 .3224 .3961 .4316 .010 |
|
O18 .1963 .1992 .2701 .010 |
|
O19 .2403 .3700 .1169 .006 |
|
O20 .0892 .4928 .2305 .009 |
|
O21 -.0158 .2581 .0925 .013 |
|
O22 .1914 .5804 .5431 .008 |
|
O23 .6703 .3974 .5623 .010 |
|
O24 .5204 .2063 .6429 .007 |
|
O25 .8017 .1983 .7242 .010 |
|
O26 -.0871 .4885 .7665 .010 |
|
O27 .7571 .3684 .8773 .010 |
|
OH28 .0140 .2568 -.0960 .015 |
|
|
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|
| |
|
Talmessite |
|
Catti M, Ferraris G, Ivaldi G |
| |
Bulletin de Mineralogie 100 (1977) 230-236 |
|
Hydrogen bonding in the crystalline state. Structure of talmessite, |
|
Ca2(Mg,Co)(AsO4)2*2H2O, and crystal chemistry of related minerals |
|
Locality: Bou-Azzer, Morocco |
|
_database_code_amcsd 0012065 |
|
5.874 6.943 5.537 97.3 108.7 108.1 P-1 |
|
atom x y z occ B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Ca .2949 .7622 .6529 .007042 .007783 .007472 .004324 .004104 -.001003 |
|
Mg 0 0 0 .65 .010234 .010786 .012809 .005462 .003532 -.001697 |
|
Co 0 0 0 .35 .010234 .010786 .012809 .005462 .003532 -.001697 |
|
As .3341 .2460 .6703 .001972 .003984 .003008 .000986 .000955 -.001465 |
|
O1 .3420 .1272 .9217 .009577 .008703 .010577 .004476 .005345 .002545 |
|
O2 .2385 .0504 .3986 .008356 .009070 .007084 .005310 -.000955 -.004936 |
|
O3 .1550 .3916 .6412 .009953 .005516 .013876 .004779 .004677 .000771 |
|
O4 .6395 .3864 .7149 .008450 .008641 .014750 .001214 .007159 -.002236 |
|
Wat .9533 .2778 .0745 .006572 .006619 .003881 .003414 .002959 -.000154 |
|
|
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|
| |
|
Anapaite |
|
Catti M, Ferraris G, Ivaldi G |
| |
Bulletin de Mineralogie 102 (1979) 314-318 |
|
Refinement of the crystal structure of anapaite, Ca2Fe(PO4)2*4H2O: |
|
hydrogen bonding and relationships with the bihydrated phase |
|
_database_code_amcsd 0012067 |
|
6.447 6.816 5.898 101.64 104.24 70.76 P-1 |
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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) |
|
Ca .34280 .20937 .70749 .00497 .00331 .00552 .00000 .00110 -.00124 |
|
Fe 0 0 0 .00371 .00473 .00685 .00026 .00184 -.00089 |
|
P .43302 .71811 .77170 .00294 .00276 .00467 .00026 .00110 -.00089 |
|
O1 .6806 .6255 .8844 .00350 .00479 .00669 .00078 .00133 -.00027 |
|
O2 .3121 .5514 .6789 .00624 .00380 .00794 -.00013 .00155 -.00276 |
|
O3 .3274 .8745 .9742 .00343 .00546 .00661 -.00183 .00169 -.00096 |
|
O4 .4082 .8467 .5739 .00582 .00374 .00708 .00157 .00147 -.00152 |
|
Ow1 .0981 .2196 .3098 .00455 .00632 .00825 .00059 .00206 -.00186 |
|
Ow2 -.0498 .2351 -.2356 .00560 .00589 .00801 .00111 .00081 -.00117 |
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H1 -.022 .317 .330 4.1 |
|
H2 .177 .263 .239 5.7 |
|
H3 -.137 .192 -.355 3.0 |
|
H4 -.140 .352 -.187 4.7 |
|
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|
| |
|
Ferri-magnesiokatophorite |
| |
Pushcharovsky D Y, Lebedeva Y S, Pekov I V, Ferraris G, Novakova A A, Ivaldi G |
| |
Crystallography Reports 48 (2003) 16-23 |
|
Crystal structure of magnesioferrikatophorite |
|
Locality: Turiy Cape, Kola Peninsula, Russia |
|
_database_code_amcsd 0012382 |
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9.875 18.010 5.309 90 104.39 90 C2/m |
|
atom x y z occ Uiso |
|
NaAm .5 0 0 .56 .1004 |
|
KAm .5 0 0 .13 .1004 |
|
NaA2 .44870 0 .88028 .155 .0339 |
|
MgM1 0 .08874 .5 .705 .0087 |
|
FeM1 0 .08874 .5 .21 .0087 |
|
TiM1 0 .08874 .5 .085 .0087 |
|
FeM2 0 .18063 0 .655 .0096 |
|
MgM2 0 .18063 0 .345 .0096 |
|
MgM3 0 0 0 .60 .0070 |
|
FeM3 0 0 0 .37 .0070 |
|
MnM3 0 0 0 .02 .0070 |
|
NaM4 0 .27810 .5 .59 .0150 |
|
CaM4 0 .27810 .5 .41 .0150 |
|
Si1 .28009 .08562 .2968 .79 .0075 |
|
Al1 .28009 .08562 .2968 .21 .0075 |
|
Si2 .28894 .17158 .8049 .0068 |
|
O1 .1098 .0882 .2144 .0095 |
|
O2 .1194 .1711 .7313 .0106 |
|
OH3 .1084 0 .7108 .735 .0101 |
|
F3 .1084 0 .7108 .145 .0101 |
|
O3 .1084 0 .7108 .12 .0101 |
|
O4 .3640 .2495 .7948 .0124 |
|
O5 .3494 .1323 .0927 .0153 |
|
O6 .3427 .1176 .5932 .0137 |
|
O7 .3384 0 .2867 .0149 |
|
|
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|
| |
|
Magnesio-ferri-katophorite |
| |
Pushcharovsky D Y, Lebedeva Y S, Pekov I V, Ferraris G, Novakova A A, Ivaldi G |
| |
Crystallography Reports 48 (2003) 16-23 |
|
Crystal structure of magnesioferrikatophorite |
|
Locality: Turiy Cape, Kola Peninsula, Russia |
|
_database_code_amcsd 0012383 |
|
9.875 18.010 5.309 90 104.39 90 C2/m |
|
atom x y z occ Uiso |
|
NaAm .5 0 0 .56 .1004 |
|
KAm .5 0 0 .13 .1004 |
|
NaA2 .44870 0 .88028 .155 .0339 |
|
MgM1 0 .08874 .5 .705 .0087 |
|
FeM1 0 .08874 .5 .21 .0087 |
|
TiM1 0 .08874 .5 .085 .0087 |
|
FeM2 0 .18063 0 .655 .0096 |
|
MgM2 0 .18063 0 .345 .0096 |
|
MgM3 0 0 0 .60 .0070 |
|
FeM3 0 0 0 .37 .0070 |
|
MnM3 0 0 0 .02 .0070 |
|
NaM4 0 .27810 .5 .59 .0150 |
|
CaM4 0 .27810 .5 .41 .0150 |
|
Si1 .28009 .08562 .2968 .79 .0075 |
|
Al1 .28009 .08562 .2968 .21 .0075 |
|
Si2 .28894 .17158 .8049 .0068 |
|
O1 .1098 .0882 .2144 .0095 |
|
O2 .1194 .1711 .7313 .0106 |
|
OH3 .1084 0 .7108 .735 .0101 |
|
F3 .1084 0 .7108 .145 .0101 |
|
O3 .1084 0 .7108 .12 .0101 |
|
O4 .3640 .2495 .7948 .0124 |
|
O5 .3494 .1323 .0927 .0153 |
|
O6 .3427 .1176 .5932 .0137 |
|
O7 .3384 0 .2867 .0149 |
|
|
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|
| |
|
Omphacite |
|
Pavese A, Bocchio R, Ivaldi G |
|
Mineralogical Magazine 64 (2000) 983-993 |
|
In situ high temperature single crystal X-ray diffraction study of a natural omphacite |
|
Locality: Gorduno, Lepontine Alps, Switzerland |
|
Note: structure at room temperature (T=298K) |
|
_database_code_amcsd 0014547 |
|
9.569 8.759 5.256 90 106.96 90 P2/n |
|
atom x y z occ Uiso |
|
CaM2 .75 .0523 .25 .291 .0094 |
|
NaM2 .75 .0523 .25 .709 .0094 |
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CaM21 .75 .4505 .75 .709 .0105 |
|
NaM21 .75 .4505 .75 .291 .0105 |
|
MgM1 .75 .65926 .25 .46 .0069 |
|
AlM1 .75 .65926 .25 .48 .0069 |
|
FeM1 .75 .65926 .25 .06 .0069 |
|
MgM11 .75 .84740 .75 .46 .0033 |
|
AlM11 .75 .84740 .75 .48 .0033 |
|
FeM11 .75 .84740 .75 .06 .0033 |
|
SiT1 .03948 .84770 .22674 .985 .0044 |
|
AlT1 .03948 .84770 .22674 .015 .0044 |
|
SiT2 .03722 .66247 .73047 .985 .0043 |
|
AlT2 .03722 .66247 .73047 .015 .0043 |
|
O11 .8630 .8393 .1201 .0067 |
|
O12 .8610 .6780 .6482 .0067 |
|
O21 .1149 .0102 .3093 .0079 |
|
O22 .1061 .4975 .8050 .0090 |
|
O31 .1066 .7665 .0039 .0067 |
|
O32 .0980 .7403 .4977 .0071 |
|
|
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|
| |
|
Omphacite |
|
Pavese A, Bocchio R, Ivaldi G |
|
Mineralogical Magazine 64 (2000) 983-993 |
|
In situ high temperature single crystal X-ray diffraction study of a natural omphacite |
|
Locality: Gorduno, Lepontine Alps, Switzerland |
|
Note: structure at high temperature (T=1073K) |
|
_database_code_amcsd 0014548 |
|
9.627 8.846 5.282 90 107.06 90 P2/n |
|
atom x y z occ Uiso |
|
CaM2 .75 .0519 .25 .303 .0310 |
|
NaM2 .75 .0519 .25 .697 .0310 |
|
CaM21 .75 .4511 .75 .697 .0340 |
|
NaM21 .75 .4511 .75 .303 .0340 |
|
MgM1 .75 .6578 .25 .46 .0200 |
|
AlM1 .75 .6578 .25 .48 .0200 |
|
FeM1 .75 .6578 .25 .06 .0200 |
|
MgM11 .75 .8493 .75 .46 .0138 |
|
AlM11 .75 .8493 .75 .48 .0138 |
|
FeM11 .75 .8493 .75 .06 .0138 |
|
SiT1 .03918 .84722 .2258 .985 .0128 |
|
AlT1 .03918 .84722 .2258 .015 .0128 |
|
SiT2 .03689 .66333 .7295 .985 .0130 |
|
AlT2 .03689 .66333 .7295 .015 .0130 |
|
O11 .8635 .8384 .1196 .0182 |
|
O12 .8615 .6789 .6476 .0184 |
|
O21 .1145 .0082 .3058 .0231 |
|
O22 .1057 .5002 .8011 .0264 |
|
O31 .1053 .7649 .0046 .0203 |
|
O32 .0965 .7428 .4988 .0206 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Omphacite |
|
Pavese A, Bocchio R, Ivaldi G |
|
Mineralogical Magazine 64 (2000) 983-993 |
|
In situ high temperature single crystal X-ray diffraction study of a natural omphacite |
|
Locality: Gorduno, Lepontine Alps, Switzerland |
|
Note: structure at room temperature (T=298K), after being heated to 1073K |
|
_database_code_amcsd 0014549 |
|
9.563 8.776 5.254 90 106.90 90 P2/n |
|
atom x y z occ Uiso |
|
CaM2 .75 .0522 .25 .310 .0103 |
|
NaM2 .75 .0522 .25 .690 .0103 |
|
CaM21 .75 .4501 .75 .690 .0114 |
|
NaM21 .75 .4501 .75 .310 .0114 |
|
MgM1 .75 .65870 .25 .46 .0069 |
|
AlM1 .75 .65870 .25 .48 .0069 |
|
FeM1 .75 .65870 .25 .06 .0069 |
|
MgM11 .75 .84716 .75 .46 .0039 |
|
AlM11 .75 .84716 .75 .48 .0039 |
|
FeM11 .75 .84716 .75 .06 .0039 |
|
SiT1 .03924 .84712 .2269 .985 .0048 |
|
AlT1 .03924 .84712 .2269 .015 .0048 |
|
SiT2 .03737 .66177 .7302 .985 .0047 |
|
AlT2 .03737 .66177 .7302 .015 .0047 |
|
O11 .8628 .8379 .1215 .0079 |
|
O12 .8610 .6770 .6465 .0079 |
|
O21 .1142 .0097 .3086 .0086 |
|
O22 .1064 .4970 .8049 .0095 |
|
O31 .1060 .7660 .0039 .0073 |
|
O32 .0984 .7399 .4976 .0074 |
|
|
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|
| |
|
Ferrocarpholite |
|
Ferraris G, Ivaldi G, Goffe B |
| |
Neues Jahrbuch fur Mineralogie, Monatshefte 1992 (1992) 337-347 |
|
Structural study of a magnesian ferrocarpholite: Are carpholites monoclinic? |
|
Locality: Mascate nappes, Ruwi, Oman |
|
_database_code_amcsd 0014864 |
|
13.797 20.20 5.116 90 90 90 *Ccca |
|
0 -.25 -.25 |
|
atom x y z occ Biso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
Fe 0 .87434 .75 .76 .48 .0059 .0057 .0066 0 .0010 0 |
|
Mg 0 .87434 .75 .24 .48 .0059 .0057 .0066 0 .0010 0 |
|
Al1 .19103 .75 .75 .36 .0047 .0043 .0047 0 0 .0009 |
|
Al2 0 .96122 .25 .40 .0057 .0051 .0046 0 -.0004 0 |
|
Si .19373 .87979 .41767 .34 .0043 .0043 .0042 .0006 -.0001 .0006 |
|
O1 .20558 .79992 .4319 .51 .0075 .0063 .0055 .0010 -.0003 .0010 |
|
O2 .08135 .89915 .4039 .55 .0067 .0075 .0069 .0002 -.0010 .0011 |
|
O3 .24702 .91263 .6740 .59 .0088 .0069 .0067 .0004 -.0017 .0002 |
|
Oh1 .10016 .80880 .8824 .78 .0097 .0102 .0099 .0018 .0001 -.0002 |
|
Oh2 .06806 .96633 .9281 .54 .0055 .0080 .0068 .0008 .0015 -.0002 |
|
H1 -.092 .793 .471 2.7 |
|
H2 .118 .967 .897 1.7 |
|
|
| Download AMC data (View Text File)
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|
| |
|
Kapitsaite-(Y) |
| |
Sokolova E V, Ferraris G, Ivaldi G, Pautov L A, Khvorov P V |
| |
Neues Jahrbuch fur Mineralogie, Monatshefte 2000 (2000) 74-84 |
|
Crystal structure of kapitsaite-(Y), a new borosilicate isotypic with |
|
hyalotekite - Crystal chemistry of the related isomorphous series |
|
Locality: Dara-i-Pioz glacier, Alaiskii mountain range, Tien-Shan, |
|
Garmskii district, Northern Tajikistan |
|
_database_code_amcsd 0014904 |
|
11.181 10.850 10.252 90.64 90.05 89.97 I-1 |
|
atom x y z occ Uiso |
|
Ba1 .179 .181 .005 .33 .019 |
|
Ba1A .2014 .2059 .0132 .67 .015 |
|
Ba2 .8023 .2020 .0117 .84 .021 |
|
PbBa2A .830 .170 .005 .1 .001 |
|
KBa2A .830 .170 .005 .06 .001 |
|
YM .9999 .0004 .2272 .5 .017 |
|
CaM .9999 .0004 .2272 .33 .017 |
|
GdM .9999 .0004 .2272 .04 .017 |
|
DyM .9999 .0004 .2272 .04 .017 |
|
SmM .9999 .0004 .2272 .03 .017 |
|
NdM .9999 .0004 .2272 .03 .017 |
|
ErM .9999 .0004 .2272 .03 .017 |
|
SiT .320 .500 -.002 .15 .019 |
|
BT .320 .500 -.002 .85 .019 |
|
B .500 .345 .033 .006 |
|
Si1 .1969 .5250 .2411 .012 |
|
Si2 .8033 .5259 .2402 .011 |
|
Si3 .0008 .3199 .2637 .015 |
|
Si4 -.0002 .7217 .2791 .013 |
|
O1 .879 .638 .302 .026 |
|
O2 .882 .400 .233 .023 |
|
O3 .119 .399 .228 .022 |
|
O4 .120 .638 .303 .025 |
|
O5 .239 .569 .094 .015 |
|
O6 .760 .567 .093 .014 |
|
O7 .608 .408 .077 .018 |
|
O8 .392 .408 .075 .010 |
|
O9 .502 .216 .083 .016 |
|
O10 .501 .666 .113 .010 |
|
O11 -.001 .786 .143 .020 |
|
O12 .999 .202 .171 .006 |
|
O13 .305 .506 .339 .019 |
|
O14 .698 .510 .340 .019 |
|
F 0 0 0 .015 |
|
|
| Download AMC data (View Text File)
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|
| |
|
Natrite |
|
Zubkova N V, Pushcharovsky D Y, Ivaldi G, Ferraris G, Pekov I V, Chukanov N V |
| |
Neues Jahrbuch fur Mineralogie, Monatshefte 2002 (2002) 85-96 |
|
Crystal structure of natrite, gamma-Na2CO3 |
|
Locality: Mt Koashva, Khibiny alkaline massif, Kola Peninsula, Russia |
|
_database_code_amcsd 0014917 |
|
8.905 5.237 6.045 90 101.32 90 C2/m |
|
atom x y z Biso |
|
Na1 0 0 0 2.27 |
|
Na2 0 0 .5 2.46 |
|
Na3 .17047 .5 .7478 3.22 |
|
C .1645 .5 .2497 1.85 |
|
O1 .1023 .2944 .2859 4.58 |
|
O2 .2894 .5 .1781 1.81 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
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