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Picropharmacolite |
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Catti M, Ferraris G, Ivaldi G |
 |
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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Nacaphite |
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Sokolova E V, Kabalov Y K, Ferraris G, Schneider J, Khomyakov A P |
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The Canadian Mineralogist 37 (1999) 83-90 |
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Modular approach in solving the crystal structure of a synthetic dimorph of |
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nacaphite, Na2Ca[PO4]F, from powder-diffraction data |
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_database_code_amcsd 0005594 |
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7.0179 7.0179 40.56 90 90 120 R3m |
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atom x y z occ Biso |
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Na1 .171 -.171 .270 2/3 1.5 |
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Ca1 .171 -.171 .270 1/3 1.5 |
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Na2 .170 -.170 .131 2/3 1.5 |
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Ca2 .170 -.170 .131 1/3 1.5 |
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Na3 .162 -.162 .400 2/3 1.5 |
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Ca3 .162 -.162 .400 1/3 1.5 |
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Na4 .158 -.158 .536 2/3 1.5 |
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Ca4 .158 -.158 .536 1/3 1.5 |
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Na5 .160 -.160 .673 2/3 1.5 |
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Ca5 .160 -.160 .673 1/3 1.5 |
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P1 0 0 .195 1.2 |
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P2 0 0 .938 1.2 |
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P3 0 0 .327 1.1 |
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P4 0 0 .805 1.2 |
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P5 0 0 .069 1.1 |
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O1 0 0 .159 2.0 |
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O2 0 0 .289 1.0 |
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O3 0 0 .031 2.1 |
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O4 0 0 .767 3.9 |
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O5 0 0 .900 2.2 |
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O6 .116 -.116 .215 1.2 |
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O7 .541 -.541 .274 1.3 |
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O8 .543 -.543 .139 1.8 |
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O9 .119 -.119 .345 1.2 |
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O10 .882 -.882 .083 2.0 |
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F1 0 0 .423 1.4 |
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F2 0 0 .569 1.2 |
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F3 0 0 .647 2.2 |
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F4 0 0 .704 1.4 |
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F5 0 0 .495 1.4 |
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Darapiozite |
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Ferraris G, Prencipe M, Puatov L A, Sokolova E V |
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The Canadian Mineralogist 37 (1999) 769-774 |
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The crystal structure of darapiosite and a comparison |
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with Li- and Zn-bearing minerals of the milarite group |
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_database_code_amcsd 0005605 |
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10.262 10.262 14.307 90 90 120 P6/mcc |
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atom x y z occ Uiso |
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MnA 1/3 2/3 .25 .73 .0117 |
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ZrA 1/3 2/3 .25 .14 .0117 |
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YA 1/3 2/3 .25 .11 .0117 |
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MgA 1/3 2/3 .25 .02 .0117 |
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NaB 1/3 2/3 0 .61 .069 |
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KB 1/3 2/3 0 .18 .069 |
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KC 0 0 .25 .0236 |
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SiT1 .1090 .34665 .11042 .0122 |
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LiT2 0 .5 .25 .51 .0122 |
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ZnT2 0 .5 .25 .38 .0122 |
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FeT2 0 .5 .25 .11 .0122 |
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O1 .1250 .3857 0 .0283 |
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O2 .2142 .2743 .1355 .0222 |
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O3 .1530 .4946 .1687 .0176 |
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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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Bornemanite |
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Ferraris G, Belluso E, Gula A, Soboleva S V, Ageeva O A, Borutskii B E |
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The Canadian Mineralogist 39 (2001) 1665-1673 |
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A structure model of the layer titanosilicate bornemanite based on |
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seidozerite and lomonosovite modules |
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_database_code_amcsd 0005756 |
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5.498 7.120 47.95 90 90 88.4 Ib |
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atom x y z occ Biso |
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Si1 .440 .124 .280 2 |
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Si2 .362 .573 .287 2 |
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Si3 .726 .361 .391 2 |
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Si4 .675 .783 .399 2 |
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P .360 .891 .459 2 |
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Ti1 .175 .088 .405 2 |
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Ti2 .835 .608 .336 2 |
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Nb .890 .878 .270 .7 2 |
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Ti .890 .878 .270 .3 2 |
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Na1 .283 .285 .332 2 |
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Na2 .312 .820 .340 2 |
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Na3 .747 .105 .340 2 |
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Na4 .785 .400 .265 .75 2 |
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Mn4 .785 .400 .265 .25 2 |
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Na5 .180 .587 .408 .75 2 |
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Mn5 .180 .587 .408 .25 2 |
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Na6 .980 .560 .464 .65 2 |
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Ba6 .980 .560 .464 .35 2 |
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Ba .615 .775 .546 .65 2 |
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Na .615 .775 .546 .35 2 |
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O1 .410 .352 .280 2 |
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O2 .576 .710 .276 2 |
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O3 .735 .119 .283 2 |
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O4 .097 .650 .278 2 |
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O5 .258 -.035 .270 2 |
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O6 .492 .583 .317 2 |
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O7 .456 .024 .310 2 |
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O8 .900 .860 .314 2 |
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O9 .907 .372 .314 2 |
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O10 .726 .563 .407 2 |
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O11 .970 .316 .409 2 |
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O12 .942 .863 .404 2 |
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O13 .485 .250 .400 2 |
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O14 .430 .892 .409 2 |
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O15 .145 .553 .360 2 |
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O16 .105 .051 .365 2 |
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O17 .675 .790 .365 2 |
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O18 .648 .408 .359 2 |
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O19 .172 .035 .447 2 |
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O20 .415 .688 .449 2 |
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O21 .642 -.109 .460 2 |
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O22 .268 -.109 .489 2 |
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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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|
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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 |
|
O5 .0525 3/4 .1558 .0101 .0098 .0109 .0085 0 .0030 0 |
|
O6 .0742 3/4 .4132 .0104 .0098 .0118 .0130 0 .0075 0 |
|
O7 .5102 3/4 .1814 .0123 .0100 .0150 .0099 0 .0020 0 |
|
O8 .5445 1/4 .3325 .0168 .0080 .032 .012 0 .0055 0 |
|
O9 .6041 1/4 .0977 .0144 .015 .020 .0098 0 .0064 0 |
|
O10 .0937 1/4 .4316 .0115 .01 .014 .011 0 .0054 0 |
|
H .083 1/4 .358 .05 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Seidite-(Ce) |
| |
Ferraris G, Belluso E, Gula A, Soboleva S V, Khomyakov A P |
|
The Canadian Mineralogist 41 (2003) 1183-1192 |
|
The crystal structure of seidite-(Ce), Na4(Ce,Sr)2{Ti(OH)2(Si8O18)}(O,OH,F)4.5H2O, |
|
a modular microporous titanosilicate of the rhodesite group |
|
_database_code_amcsd 0005884 |
|
24.61 7.23 14.53 90 94.6 90 C2/c |
|
atom x y z occ |
|
Si1 .136 .008 .083 |
|
Si2 .126 .068 .870 |
|
Si3 .185 .254 .260 |
|
Si4 .183 .699 .212 |
|
Ti 0 0 0 .86 |
|
Nb 0 0 0 .06 |
|
Mn 0 0 0 .05 |
|
Fe 0 0 0 .02 |
|
Ce .195 .750 .960 .21 |
|
La .195 .750 .960 .15 |
|
Nd .195 .750 .960 .05 |
|
Pr .195 .750 .960 .02 |
|
Sm .195 .750 .960 .01 |
|
Sr .195 .750 .960 .27 |
|
Ca .195 .750 .960 .10 |
|
Th .195 .750 .960 .06 |
|
Na1 .061 .759 .215 .80 |
|
K1 .061 .759 .215 .07 |
|
Ba1 .061 .759 .215 .03 |
|
Na2 .159 .370 .045 .80 |
|
K2 .159 .370 .045 .07 |
|
Ba2 .159 .370 .045 .03 |
|
O1 .071 .966 .072 |
|
O2 .150 .048 .977 |
|
O3 .157 .204 .800 |
|
O4 .068 .102 .915 |
|
O5 .161 .807 .116 |
|
O6 .251 .225 .273 |
|
O7 .159 .134 .171 |
|
O8 .180 .475 .231 |
|
O9 .149 .885 .819 |
|
OH10 .987 .264 .036 |
|
Wat11 0 .473 .25 |
|
Wat12 0 .091 .25 |
|
Wat13 .062 .512 .043 |
|
O14 .265 .944 .932 |
|
Wat15 .25 .25 0 |
|
O16 .127 .514 .909 .11 |
|
OH16 .127 .514 .909 .40 |
|
F16 .127 .514 .909 .42 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Ilimaussite-(Ce) |
|
Ferraris G, Gula A, Zubkova N V, Pushcharovsky D Y, |
|
Gobetchiya E R, Pekov I V, Eldjarn K |
|
The Canadian Mineralogist 42 (2004) 787-795 |
|
The crystal structure of ilimaussite-(Ce), |
|
(Ba,Na)10K3Na4.5Ce5(Nb,Ti)[Si12O36][Si9O18(O,OH)24]O6, |
|
and the "ilimaussite" problem |
|
_database_code_amcsd 0005939 |
|
10.770 10.770 61.05 90 90 120 R32 |
|
atom x y z occ Uiso |
|
Ce1 2/3 1/3 -.00005 .85 .027 |
|
Fe1 2/3 1/3 -.00005 .15 .027 |
|
Ce2 1/3 .0005 1/6 2/3 .048 |
|
Fe2 1/3 .0005 1/6 1/3 .048 |
|
Ba1 .0005 .3263 .1001 2/3 .044 |
|
Na1 .0005 .3263 .1001 .22 .044 |
|
K1 .0005 .3263 .1001 .12 .044 |
|
Ba2 1/3 2/3 .0657 .85 .043 |
|
Th2 1/3 2/3 .0657 .15 .043 |
|
Ba3 2/3 1/3 .06561 .95 .037 |
|
K3 2/3 1/3 .06561 .05 .037 |
|
Nb .3439 .3427 .0844 .62 .038 |
|
Ti .3439 .3427 .0844 .33 .038 |
|
Fe .3439 .3427 .0844 .05 .038 |
|
Na1 .489 .485 .0277 .5 .015 |
|
Na2 .505 .505 0 .5 .05 |
|
K1 0 0 .0728 .9 .029 |
|
Ba1 0 0 .0728 .1 .029 |
|
K2 0 0 0 .8 .042 |
|
Sr2 0 0 0 .1 .042 |
|
Ba2 0 0 0 .1 .042 |
|
Si1 .3254 .168 .0386 .026 |
|
Si2 .1562 .8297 .0387 .021 |
|
Si3 .168 .167 .1302 .5 .016 |
|
Si4 .333 .502 .1292 .5 .017 |
|
Si5 .505 .331 .1292 .5 .018 |
|
O1 .332 .175 .0670 .030 |
|
O2 .486 .489 .0678 .041 |
|
O3 .157 .822 .0673 .033 |
|
O4 .175 .183 .1032 .037 |
|
O5 .328 .473 .1022 .045 |
|
O6 .486 .333 .1023 .040 |
|
O7 .216 -.000 .0300 .039 |
|
O8 .478 .220 .0267 .034 |
|
O9 .264 .783 .0270 .03 |
|
O10 .270 .273 .0281 .029 |
|
OH11 2/3 1/3 .1290 .10 |
|
OH12 .3439 .1962 .1390 .10 |
|
OH13 .4768 .4690 .1360 .10 |
|
OH14 .2077 .3422 .1380 .10 |
|
OH15 0 0 .1290 .15 |
|
OH16 1/6 1/3 .1290 .15 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Muscovite |
|
Catti M, Ferraris G, Ivaldi G |
| |
European Journal of Mineralogy 1 (1989) 625-632 |
|
Thermal strain analysis in the crystal structure of muscovite at 700 C |
|
T = 25 C |
|
_database_code_amcsd 0006358 |
|
5.191 9.006 20.068 90 95.77 90 C2/c |
|
atom x y z occ Biso |
|
K 0 .0989 1/4 .88 1.86 |
|
Na 0 .0989 1/4 .11 1.86 |
|
Al .2502 .0834 .0001 .96 .81 |
|
Fe .2502 .0834 .0001 .03 .81 |
|
Mg .2502 .0834 .0001 .01 .81 |
|
AlT1 .4650 .9298 .1354 .23 .90 |
|
SiT1 .4650 .9298 .1354 .77 .90 |
|
AlT2 .4513 .2585 .1355 .23 .91 |
|
SiT2 .4513 .2585 .1355 .77 .91 |
|
O1 .4146 .0932 .1685 1.38 |
|
O2 .2519 .8096 .1573 1.50 |
|
O3 .2515 .3716 .1689 1.39 |
|
O4 .4623 .9442 .0535 1.01 |
|
O5 .3835 .2515 .0534 1.01 |
|
O6 .4577 .5614 .0500 1.10 |
|
H .371 .627 .050 6.3 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Muscovite |
|
Catti M, Ferraris G, Ivaldi G |
| |
European Journal of Mineralogy 1 (1989) 625-632 |
|
Thermal strain analysis in the crystal structure of muscovite at 700 C |
|
T= 700 C |
|
_database_code_amcsd 0006359 |
|
5.229 9.076 20.322 90 95.74 90 C2/c |
|
atom x y z occ Biso |
|
K 0 .0983 1/4 .88 5.2 |
|
Na 0 .0983 1/4 .11 5.2 |
|
Al .2517 .0836 .0001 .96 1.54 |
|
Fe .2517 .0836 .0001 .03 1.54 |
|
Mg .2517 .0836 .0001 .01 1.54 |
|
AlT1 .4642 .9306 .1344 .23 1.51 |
|
SiT1 .4642 .9306 .1344 .77 1.51 |
|
AlT2 .4510 .2590 .1344 .23 1.49 |
|
SiT2 .4510 .2590 .1344 .77 1.49 |
|
O1 .4297 .0937 .1670 2.6 |
|
O2 .2402 .8208 .1566 3.0 |
|
O3 .2397 .3629 .1671 2.7 |
|
O4 .4631 .9451 .0534 1.9 |
|
O5 .3795 .2514 .0532 1.9 |
|
O6 .4576 .5622 .0492 2.7 |
|
H .371 .627 .050 6.3 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Muscovite |
|
Catti M, Ferraris G, Hull S, Pavese A |
| |
European Journal of Mineralogy 6 (1994) 171-178 |
|
Powder neutron diffraction study of 2M_1 muscovite |
|
at room pressure and at 2 GPa |
|
Sample: P = 1 bar |
|
_database_code_amcsd 0006533 |
|
5.2108 9.0399 20.021 90 95.76 90 C2/c |
|
atom x y z occ Biso B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
K 0 .0949 1/4 .90 2.1 |
|
Na 0 .0949 1/4 .07 2.1 |
|
Al .2489 .0834 -.0010 .80 .61 |
|
Fe .2489 .0834 -.0010 .11 .61 |
|
Mg .2489 .0834 -.0010 .08 .61 |
|
Ti .2489 .0834 -.0010 .01 .61 |
|
Si1 .4636 .9267 .1375 .80 .8 |
|
Al1 .4636 .9267 .1375 .20 .8 |
|
Si2 .4544 .2586 .1365 .80 1.2 |
|
Al2 .4544 .2586 .1365 .20 1.2 |
|
O1 .4284 .0934 .1687 1.20 |
|
O2 .2453 .8154 .1580 1.34 |
|
O3 .2475 .3663 .1695 1.48 |
|
O4 .4638 .9419 .0537 .69 |
|
O5 .3906 .2505 .0535 .82 |
|
O6 .4539 .5625 .0515 1.48 |
|
H .3642 .6525 .0559 4.2 .0042 .0035 .0006 .0000 .0018 .0002 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Muscovite |
|
Catti M, Ferraris G, Hull S, Pavese A |
| |
European Journal of Mineralogy 6 (1994) 171-178 |
|
Powder neutron diffraction study of 2M_1 muscovite |
|
at room pressure and at 2 GPa |
|
Sample: P = 2 GPa |
|
_database_code_amcsd 0006534 |
|
5.187 8.995 19.502 90 95.78 90 C2/c |
|
atom x y z occ Biso B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
K 0 .0949 1/4 .90 2.1 |
|
Na 0 .0949 1/4 .07 2.1 |
|
Al .2489 .0834 -.0010 .80 .61 |
|
Fe .2489 .0834 -.0010 .11 .61 |
|
Mg .2489 .0834 -.0010 .08 .61 |
|
Ti .2489 .0834 -.0010 .01 .61 |
|
Si1 .4636 .9267 .1375 .80 .8 |
|
Al1 .4636 .9267 .1375 .20 .8 |
|
Si2 .4544 .2586 .1365 .80 1.2 |
|
Al2 .4544 .2586 .1365 .20 1.2 |
|
O1 .4284 .0934 .1717 1.20 |
|
O2 .2453 .8154 .1642 1.34 |
|
O3 .2475 .3663 .1746 1.48 |
|
O4 .4638 .9419 .0537 .69 |
|
O5 .3906 .2505 .0535 .82 |
|
O6 .4648 .5693 .0501 1.48 |
|
H .374 .661 .065 4.2 .0042 .0035 .0006 .0000 .0018 .0002 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Muscovite-3T |
| |
Amisano-Canesi A, Chiari G, Ferraris G, Ivaldi G, Soboleva S V |
| |
European Journal of Mineralogy 6 (1994) 489-496 |
|
Muscovite- and phengite-3T: crystal structure and conditions of formation |
|
Locality: Kazakhstan |
|
_database_code_amcsd 0006546 |
|
5.212 5.212 29.804 90 90 120 P3_112 |
|
atom x y z occ Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
K .1285 .2570 1/6 .93 .0266 .0269 .0273 .0257 .0137 .0002 0 |
|
Na .1285 .2570 1/6 .03 .0266 .0269 .0273 .0257 .0137 .0002 0 |
|
AlM2 .7966 .8983 0 .0069 .009 .0058 .0069 .0045 0 -.0001 |
|
AlM3 .4570 .2285 0 .50 .0057 .006 .0058 .0049 .0032 .0018 .0009 |
|
FeM3 .4570 .2285 0 .25 .0057 .006 .0058 .0049 .0032 .0018 .0009 |
|
MgM3 .4570 .2285 0 .21 .0057 .006 .0058 .0049 .0032 .0018 .0009 |
|
TiM3 .4570 .2285 0 .04 .0057 .006 .0058 .0049 .0032 .0018 .0009 |
|
SiT1 .7861 .5813 .09046 .828 .0089 .0089 .0093 .0087 .0047 .0002 .0003 |
|
AlT1 .7861 .5813 .09046 .172 .0089 .0089 .0093 .0087 .0047 .0002 .0003 |
|
SiT2 .4689 .9219 .09055 .822 .0087 .0086 .0086 .0090 .0042 .0002 .0000 |
|
AlT2 .4689 .9219 .09055 .178 .0087 .0086 .0086 .0090 .0042 .0002 .0000 |
|
O1 .7491 .5683 .0359 .014 .011 .015 .014 .005 .000 .002 |
|
O2 .5042 .9422 .0359 .014 .016 .014 .011 .008 -.001 -.0006 |
|
O3 .6624 .7857 .11309 .017 .020 .018 .017 .013 -.001 .000 |
|
O4 .1280 .7084 .10697 .019 .016 .018 .016 .004 .001 .003 |
|
O5 .5920 .252 .1126 .018 .019 .017 .018 .010 .000 .000 |
|
O6 .1259 .1912 .03462 .016 .017 .017 .017 .010 .000 -.001 |
|
H .014 .291 .042 .03 |
|
|
| Download AMC data (View Text File)
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Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Muscovite-3T |
| |
Amisano-Canesi A, Chiari G, Ferraris G, Ivaldi G, Soboleva S V |
| |
European Journal of Mineralogy 6 (1994) 489-496 |
|
Muscovite- and phengite-3T: crystal structure and conditions of formation |
|
Locality: Dora-Maira |
|
_database_code_amcsd 0006547 |
|
5.212 5.212 29.804 90 90 120 P3_112 |
|
atom x y z occ Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
K .1277 .2554 1/6 .92 .0103 .0304 .0293 .0318 .0147 -.0005 0 |
|
Na .1277 .2554 1/6 .01 .0103 .0304 .0293 .0318 .0147 -.0005 0 |
|
AlM2 .7969 .8985 0 .0132 .0069 .0129 .0066 .0066 0 .0002 |
|
MgM2 .7969 .8985 0 .60 .0132 .0069 .0129 .0066 .0066 0 .0002 |
|
TiM3 .4556 .2278 0 .01 .0121 .0117 .0118 .0130 .0058 0 .0007 |
|
AlM3 .4556 .2278 0 .41 .0121 .0117 .0118 .0130 .0058 0 .0007 |
|
TiM3 .4556 .2278 0 .01 .0121 .0117 .0118 .0130 .0058 0 .0007 |
|
AlT1 .7862 .5812 .09029 .115 .0109 .0115 .0105 .0116 .0061 .0000 .0005 |
|
SiT1 .7862 .5812 .09029 .885 .0109 .0115 .0105 .0116 .0061 .0000 .0005 |
|
AlT2 .4678 .9209 .09024 .115 .0105 .0099 .0088 .0122 .0041 -.0003 -.0001 |
|
SiT2 .4678 .9209 .09024 .885 .0105 .0099 .0088 .0122 .0041 -.0003 -.0001 |
|
O1 .7558 .5683 .03612 .017 .018 .020 .0155 .01 .0000 .0015 |
|
O2 .4998 .9374 .03620 .0160 .018 .016 .0156 .0093 -.0003 .0005 |
|
O3 .6519 .7750 .11282 .0182 .021 .018 .0186 .0120 -.0009 .0005 |
|
O4 .1264 .7179 .10738 .0193 .017 .019 .019 .007 .001 .0012 |
|
O5 .6019 .2510 .11251 .021 .025 .017 .019 .010 -.0006 -.0014 |
|
O6 .1236 .1939 .03511 .0193 .024 .020 .0184 .014 -.0003 -.0017 |
|
H .102 .359 .030 .05 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Magnesiodumortierite |
| |
Ferraris G, Ivaldi G, Chopin C |
| |
European Journal of Mineralogy 7 (1995) 167-174 |
|
Magnesiodumortierite, a new mineral from very-high-pressure |
|
rocks (Western Alps). Part I: Crystal structure |
|
_database_code_amcsd 0006582 |
|
11.91 20.40 4.730 90 90 90 Pmcn |
|
atom x y z occ Biso |
|
MgM1 3/4 .2497 .3910 .49 1.49 |
|
TiM1 3/4 .2497 .3910 .19 1.49 |
|
FeM1 3/4 .2497 .3910 .01 1.49 |
|
AlM2 .6109 .4731 .5588 .95 .40 |
|
AlM3 .4922 .4321 .0610 .95 .40 |
|
AlM4 .3653 .2920 .0660 .71 .72 |
|
MgM4 .3653 .2920 .0660 .25 .72 |
|
B 1/4 .4155 .231 .72 |
|
SiT1 3/4 .4075 .0879 .78 |
|
SiT2 .5242 .3302 .5893 .94 .49 |
|
PT2 .5242 .3302 .5893 .01 .49 |
|
O1 3/4 .4552 .3776 .86 |
|
O2 3/4 .3289 .1535 .5 1.22 |
|
OH2 3/4 .3289 .1535 .5 1.22 |
|
O3 .6409 .4262 .8985 .69 |
|
O4 .4375 .2839 .4160 .97 |
|
O5 .5514 .3945 .3972 .74 |
|
O6 .4563 .3539 .8790 .96 |
|
O7 .6378 .2890 .6546 .5 1.21 |
|
OH7 .6378 .2890 .6546 .5 1.21 |
|
O8 1/4 .3501 .1852 1.14 |
|
O9 .3502 .4478 .2550 .77 .77 |
|
OH9 .3502 .4478 .2550 .23 .77 |
|
O10 1/4 .2752 .7552 1.21 |
|
O11 .4673 .4886 .7499 .65 |
|
H 1/4 .312 -.332 2.3 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Altisite |
| |
Ferraris G, Ivaldi G, Khomyakov A P |
| |
European Journal of Mineralogy 7 (1995) 537-546 |
|
Altisite Na3K6Ti2[Al2Si8O26]Cl3 a new hyperalkaline |
|
aluminosilicate from Kola Peninsula (Russia) related to |
|
lemoynite: crystal structure and thermal evolution |
|
Sample: RT, T = 20 C, before heating |
|
Locality: Kola Peninsula, Russia |
|
_database_code_amcsd 0006594 |
|
10.363 16.310 9.132 90 105.34 90 C2/m |
|
atom x y z occ Uiso |
|
K1 .20736 .14143 .10725 .95 .0176 |
|
Na1 .20736 .14143 .10725 .05 .0176 |
|
K2 .0992 .0081 .3636 .425 .036 |
|
Na2 .0992 .0081 .3636 .075 .036 |
|
Na1 0 .38349 1/2 .0143 |
|
Na2 0 1/2 0 .0329 |
|
Ti 1/4 1/4 1/2 .0046 |
|
Si1 .72539 .09782 .26426 .0059 |
|
Si2 .94853 .21292 .27675 .0063 |
|
Al 0 .31610 0 .0069 |
|
O1 .8755 .12217 .2527 .0115 |
|
O2 .6906 .14466 .4031 .0107 |
|
O3 .6219 .11684 .1022 .0122 |
|
O4 .7308 0 .2970 .0120 |
|
O5 .8684 .26948 .3691 .0087 |
|
O6 .9285 .25297 .1096 .0125 |
|
O7 .1045 .19446 .3543 .0117 |
|
Cl1 0 0 0 .0209 |
|
Cl2 .11781 1/2 .72409 .0206 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Altisite |
| |
Ferraris G, Ivaldi G, Khomyakov A P |
| |
European Journal of Mineralogy 7 (1995) 537-546 |
|
Altisite Na3K6Ti2[Al2Si8O26]Cl3 a new hyperalkaline |
|
aluminosilicate from Kola Peninsula (Russia) related to |
|
lemoynite: crystal structure and thermal evolution |
|
Sample: HT, T = 700 C |
|
Locality: Kola Peninsula, Russia |
|
_database_code_amcsd 0006595 |
|
10.423 16.333 9.160 90 105.62 90 C2/m |
|
atom x y z occ Uiso |
|
K1 .2052 .14147 .1066 .95 .0563 |
|
Na1 .2052 .14147 .1066 .05 .0563 |
|
K2 .1028 .0151 .3665 .425 .086 |
|
Na2 .1028 .0151 .3665 .075 .086 |
|
Na1 0 .3847 1/2 .0465 |
|
Na2 0 1/2 0 .081 |
|
Ti 1/4 1/4 1/2 .0148 |
|
Si1 .72627 .09803 .26440 .0164 |
|
Si2 .94619 .21412 .27537 .0173 |
|
Al 0 .31552 0 .0191 |
|
O1 .8749 .1234 .2520 .0292 |
|
O2 .6946 .1428 .4065 .0303 |
|
O3 .6209 .1183 .1052 .0343 |
|
O4 .7319 0 .2918 .032 |
|
O5 .8649 .2703 .3657 .0260 |
|
O6 .9276 .2530 .1086 .0355 |
|
O7 .1013 .1972 .3549 .0341 |
|
Cl1 0 0 0 .078 |
|
Cl2 .1212 1/2 .7282 .0694 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Altisite |
| |
Ferraris G, Ivaldi G, Khomyakov A P |
| |
European Journal of Mineralogy 7 (1995) 537-546 |
|
Altisite Na3K6Ti2[Al2Si8O26]Cl3 a new hyperalkaline |
|
aluminosilicate from Kola Peninsula (Russia) related to |
|
lemoynite: crystal structure and thermal evolution |
|
Sample: RT', T = 20 C, after heating |
|
Locality: Kola Peninsula, Russia |
|
_database_code_amcsd 0006596 |
|
10.337 16.257 9.099 90 105.49 90 C2/m |
|
atom x y z occ Uiso |
|
K1 .20868 .14134 .10698 .95 .0206 |
|
Na1 .20868 .14134 .10698 .05 .0206 |
|
K2 .1006 -.0090 .3605 .425 .034 |
|
Na2 .1006 -.0090 .3605 .075 .034 |
|
Na1 0 .38382 1/2 .0132 |
|
Na2 0 1/2 0 .0292 |
|
Ti 1/4 1/4 1/2 .0039 |
|
Si1 .72500 .09780 .26499 .0056 |
|
Si2 .94867 .21186 .27612 .0063 |
|
Al 0 .31469 0 .0071 |
|
O1 .8764 .12060 .2555 .0108 |
|
O2 .6896 .1447 .4040 .0110 |
|
O3 .6221 .1180 .1023 .0128 |
|
O4 .7276 0 .2974 .0118 |
|
O5 .8693 .26881 .3692 .0090 |
|
O6 .9258 .2515 .1077 .0138 |
|
O7 .1055 .1939 .3517 .0127 |
|
Cl1 0 0 0 .0305 |
|
Cl2 .12081 1/2 .7278 .0230 |
|
|
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|
| |
|
Nafertisite |
| |
Ferraris G, Ivaldi G, Khomyakov A P, Soboleva S V, Belluso E, Pavese A |
| |
European Journal of Mineralogy 8 (1996) 241-249 |
|
Nafertisite, a layer titanosilicate member of a polysomatic series including mica |
|
_database_code_amcsd 0006619 |
|
5.353 16.176 21.95 90 94.6 90 A2/m |
|
atom x y z occ Uiso |
|
Na1 1/2 0 0 .05 |
|
Na2 0 -.154 0 .5 .02 |
|
Na2' 0 -.279 0 .5 .02 |
|
Fe1 .242 .3994 -.2649 .8 .010 |
|
Fe2 .257 .8001 -.2453 .8 .016 |
|
Fe3 .258 0 -.2319 .8 .012 |
|
Ti -.036 0 -.0980 .005 |
|
Si1 .444 -.122 -.117 .073 |
|
Si2 .434 .312 -.133 .042 |
|
Si3 -.064 .408 -.136 .030 |
|
O1 .387 .301 -.206 .02 |
|
OH2 .390 1/2 -.223 .03 |
|
O3 .411 -.104 -.186 .01 |
|
O4 -.109 .404 -.207 .05 |
|
OH5 .104 .295 -.305 .02 |
|
O6 .075 1/2 -.328 .02 |
|
O7 .215 .362 -.109 .02 |
|
O8 .725 -.089 -.081 .01 |
|
O9 .247 .082 -.079 .06 |
|
O10 .455 .222 -.100 .01 |
|
O11 .752 .360 -.105 .05 |
|
O12 -.073 1/2 -.105 .03 |
|
O13 0 0 0 .00 |
|
|
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|
| |
|
Aluminoceladonite |
| |
Pavese A, Ferraris G, Prencipe M, Ibberson R |
| |
European Journal of Mineralogy 9 (1997) 1183-1190 |
|
Cation site ordering in phengite 3T from the Dora-Maira |
|
massif (western Alps): a variable-temperature neutron |
|
powder diffraction study |
|
Note: at T = 293 K |
|
Locality: Dora-Maira massif, western Alps |
|
_database_code_amcsd 0006704 |
|
5.21379 5.21379 29.7382 90 90 120 P3_112 |
|
atom x y z occ Uiso |
|
K .129 .258 1/6 .034 |
|
AlM2 .772 .886 0 .019 |
|
AlM3 .438 .219 0 .36 .033 |
|
MgM3 .438 .219 0 .64 .033 |
|
SiT1 .785 .577 .0894 .786 .021 |
|
AlT1 .785 .577 .0894 .214 .021 |
|
SiT2 .466 .920 .0910 .021 |
|
O1 .756 .569 .0353 .021 |
|
O2 .491 .934 .0368 .025 |
|
O3 .661 .781 .1123 .037 |
|
O4 .123 .712 .1073 .024 |
|
O5 .613 .252 .1140 .021 |
|
O6 .120 .197 .0357 .028 |
|
H .147 .387 .0379 .077 |
|
|
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View JMOL 3-D Structure
|
| |
|
Phengite |
| |
Pavese A, Ferraris G, Prencipe M, Ibberson R |
| |
European Journal of Mineralogy 9 (1997) 1183-1190 |
|
Cation site ordering in phengite 3T from the Dora-Maira |
|
massif (western Alps): a variable-temperature neutron |
|
powder diffraction study |
|
Note: at T = 893 K |
|
Locality: Dora-Maira massif, western Alps |
|
_database_code_amcsd 0006705 |
|
5.23169 5.23169 30.1227 90 90 120 P3_112 |
|
atom x y z occ Uiso |
|
K .127 .253 1/6 .063 |
|
AlM2 .455 .227 0 .95 .012 |
|
MgM2 .455 .227 0 .05 .012 |
|
AlM3 .780 .890 0 .47 .044 |
|
MgM3 .780 .890 0 .53 .044 |
|
SiT1 .791 .583 .0922 .786 .016 |
|
AlT1 .791 .583 .0922 .214 .016 |
|
SiT2 .472 .923 .0868 .027 |
|
O1 .750 .565 .0342 .030 |
|
O2 .492 .929 .0378 .025 |
|
O3 .638 .763 .1115 .028 |
|
O4 .126 .734 .1064 .048 |
|
O5 .602 .240 .1129 .067 |
|
O6 .124 .199 .0351 .040 |
|
H .147 .387 .0379 .089 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Stoppaniite |
| |
Ferraris G, Prencipe M, Rossi P |
| |
European Journal of Mineralogy 10 (1998) 491-496 |
|
Stoppaniite, a new member of the beryl group: crystal structure |
|
and crystal-chemical implications |
|
_database_code_amcsd 0006751 |
|
9.397 9.397 9.202 90 90 120 P6/mcc |
|
atom x y z occ Uiso |
|
FeM 1/3 2/3 1/4 .61 .013 |
|
AlM 1/3 2/3 1/4 .21 .013 |
|
MgM 1/3 2/3 1/4 .18 .013 |
|
BeT' 1/2 0 1/4 2/3 .013 |
|
SiT' 1/2 0 1/4 1/3 .013 |
|
BeT" .3799 .1069 0 1/6 .012 |
|
SiT" .3799 .1069 0 5/6 .012 |
|
NaA' 0 0 0 .55 .038 |
|
WatA" 0 0 1/4 .057 |
|
O1 .3005 .2256 0 .018 |
|
O2 .4890 .1353 .1470 .022 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Kalifersite |
| |
Ferraris G, Khomyakov A P, Belluso E, Soboleva S V |
| |
European Journal of Mineralogy 10 (1998) 865-874 |
|
Kalifersite, a new alkaline silicate from Kola Peninsula (Russia) |
|
based on a palygorskite-sepiolite polysomatic series |
|
Locality: Kola Peninsula, Russia |
|
_database_code_amcsd 0006753 |
|
14.86 20.54 5.29 95.6 92.3 94.4 P-1 |
|
atom x y z occ |
|
K1 .519 .108 .069 .72 |
|
Na1 .519 .108 .069 .28 |
|
K2 .01 .274 -.004 .72 |
|
Na2 .01 .274 -.004 .28 |
|
K3 0 1/2 1/2 .72 |
|
Na3 0 1/2 1/2 .28 |
|
Fe1 0 0 0 .55 |
|
Mn1 0 0 0 .08 |
|
Mg1 0 0 0 .07 |
|
Ca1 0 0 0 .02 |
|
Fe2 0 .077 .507 .55 |
|
Mn2 0 .077 .507 .08 |
|
Mg2 0 .077 .507 .07 |
|
Ca2 0 .077 .507 .02 |
|
Fe3 .508 .318 .175 .55 |
|
Mn3 .508 .318 .175 .08 |
|
Mg3 .508 .318 .175 .07 |
|
Ca3 .508 .318 .175 .02 |
|
Fe4 .506 .389 .702 .55 |
|
Mn4 .506 .389 .702 .08 |
|
Mg4 .506 .389 .702 .07 |
|
Ca4 .506 .389 .702 .02 |
|
Fe5 .501 .463 .234 .55 |
|
Mn5 .501 .463 .234 .08 |
|
Mg5 .501 .463 .234 .07 |
|
Ca5 .501 .463 .234 .02 |
|
Si1 .181 .068 .834 |
|
Si2 .176 .122 .334 |
|
Si3 .319 .306 .816 |
|
Si4 .315 .448 .876 |
|
Si5 .319 .235 .274 |
|
Si6 .311 .525 .415 |
|
Si7 .3 .67 .472 |
|
Si8 .293 .742 -.003 |
|
Si9 .191 .932 .796 |
|
Si10 .192 .866 .268 |
|
O1 .074 .078 .843 |
|
OH2 .08 .004 .34 |
|
OH2 .075 .147 .283 |
|
O4 .428 .312 .833 |
|
O5 .424 .456 .889 |
|
O6 .427 .234 .253 |
|
O7 .423 .383 .361 .5 |
|
OH7 .423 .383 .361 .5 |
|
O8 .42 .531 .424 |
|
O9 .413 .602 -.048 .5 |
|
OH9 .413 .602 -.048 .5 |
|
O10 .411 .677 .483 |
|
O11 .403 .748 .982 |
|
O12 .082 .932 .816 |
|
O13 .081 .858 .274 |
|
O14 .208 .001 .673 |
|
O15 .207 .121 .635 |
|
O16 .195 .059 .136 |
|
O17 .26 .165 .225 |
|
O18 .274 .273 .05 |
|
O19 .285 .266 .546 |
|
O20 .27 .373 .839 |
|
O21 .279 .474 .615 |
|
O22 .287 .483 .144 |
|
O23 .265 .593 .48 |
|
O24 .259 .716 .704 |
|
O25 .267 .686 .189 |
|
O26 .245 .805 .132 |
|
O27 .216 .926 .095 |
|
O28 .219 .877 .574 |
|
Wat29 .351 .013 .999 |
|
Wat30 .613 .107 .579 |
|
Wat31 .13 .414 .179 |
|
Wat32 .891 .381 .755 |
|
Wat33 .06 .293 .5 |
|
Wat34 .147 .523 .902 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Phengite |
| |
Pavese A, Ferraris G, Pischedda V, Ibberson R |
| |
European Journal of Mineralogy 11 (1999) 309-320 |
|
Tetrahedral order in phengite 2M_1 upon heating, from powder |
|
neutron diffraction, and thermodynamic consequences |
|
Sample: T = 293 K |
|
Note: O5 z-coordinate altered. |
|
_database_code_amcsd 0006768 |
|
5.21397 9.0521 19.9968 90 95.736 90 C2/c |
|
atom x y z occ Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
K 0 .0932 1/4 .94 .022 |
|
Na 0 .0932 1/4 .03 .022 |
|
AlM2 .2471 .0827 .0007 .835 .0252 |
|
MgM2 .2471 .0827 .0007 .02 .0252 |
|
FeM2 .2471 .0827 .0007 .17 .0252 |
|
SiT1 .4649 .9299 .1351 .79 .018 |
|
AlT1 .4649 .9299 .1351 .21 .018 |
|
SiT2 .4543 .2581 .1366 .83 .015 |
|
AlT2 .4543 .2581 .1366 .17 .015 |
|
O1 .4310 .0931 .1680 .0257 |
|
O2 .2415 .8180 .1599 .0358 |
|
O3 .2406 .3623 .1692 .031 |
|
O4 .4578 .9426 .0530 .026 |
|
O5 .3917 .2519 .0540 .0169 |
|
O6 .4604 .5645 .0511 .94 .026 |
|
F6 .4604 .5645 .0511 .06 .026 |
|
H .360 .652 .0569 .94 .079 .056 .083 .012 -.008 .000 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Phengite |
| |
Pavese A, Ferraris G, Pischedda V, Ibberson R |
| |
European Journal of Mineralogy 11 (1999) 309-320 |
|
Tetrahedral order in phengite 2M_1 upon heating, from powder |
|
neutron diffraction, and thermodynamic consequences |
|
Sample: T = 873 K |
|
_database_code_amcsd 0006769 |
|
5.23899 9.1048 20.2440 90 95.684 90 C2/c |
|
atom x y z occ Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
K 0 .088 1/4 .94 .049 |
|
Na 0 .088 1/4 .03 .049 |
|
AlM2 .2495 .0811 .0020 .835 .0333 |
|
MgM2 .2495 .0811 .0020 .02 .0333 |
|
FeM2 .2495 .0811 .0020 .17 .0333 |
|
SiT1 .4643 .9277 .1336 .62 .025 |
|
AlT1 .4643 .9277 .1336 .38 .025 |
|
SiT2 .4501 .2615 .1350 .015 |
|
O1 .4516 .0952 .1676 .046 |
|
O2 .2317 .8228 .1586 .054 |
|
O3 .2326 .3534 .1688 .039 |
|
O4 .4644 .9421 .0537 .043 |
|
O5 .3943 .2530 .0546 .029 |
|
O6 .4573 .5642 .0485 .94 .047 |
|
F6 .4573 .5642 .0485 .06 .047 |
|
H .366 .6464 .0650 .94 .19 .054 .23 .011 .03 .046 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Raadeite |
|
Chopin C, Ferraris G, Prencipe M, Brunet F, Medenbach O |
| |
European Journal of Mineralogy 13 (2001) 319-327 |
|
Raadeite, Mg7(PO4)2(OH)8: a new dense-packed phosphate |
|
from Modum (Norway) |
|
Locality: Modum, Norway |
|
_database_code_amcsd 0006857 |
|
5.250 11.647 9.655 90 95.94 90 P2_1/n |
|
atom x y z Uiso |
|
Mg1 0 0 0 .0064 |
|
Mg2 .2624 .1769 .2109 .0082 |
|
Mg3 .2495 .4304 .9945 .0069 |
|
Mg4 .2455 .2099 .4959 .0079 |
|
P .0290 .5802 .7102 .0056 |
|
O1 .4438 .3001 .1094 .0088 |
|
O2 .0594 .5705 .8742 .0076 |
|
O3 .0737 .8454 .9102 .0084 |
|
O4 .9180 .6986 .6726 .0088 |
|
O5 .0745 .0639 .3888 .0088 |
|
O6 .5391 .1811 .3747 .0076 |
|
O7 .8487 .4856 .6467 .0081 |
|
O8 .2972 .5698 .6619 .0102 |
|
H1 .008 .027 .317 .03 |
|
H2 .180 .872 .856 .02 |
|
H3 .507 .324 .183 .04 |
|
H4 .627 .249 .380 .04 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Phlogopite-2O |
| |
Ferraris G, Gula A, Ivaldi G, Nespolo M, Sokolova E, Uvarova Y, Khomyakov A P |
| |
European Journal of Mineralogy 13 (2001) 1013-1023 |
|
First structure determination of an MDO-2O mica polytype associated with a 1M polytype |
|
_database_code_amcsd 0006910 |
|
5.2781 9.141 20.124 90 90 90 Ccmm |
|
atom x y z occ Uiso |
|
K .6662 0 1/4 .97 .0326 |
|
Na .6662 0 1/4 .03 .0326 |
|
MgM1 0 0 0 .68 .0105 |
|
FeM1 0 0 0 .11 .0105 |
|
LiM1 0 0 0 .21 .0105 |
|
MgM2 0 .66627 0 .66 .0106 |
|
FeM2 0 .66627 0 .11 .0106 |
|
LiM2 0 .66627 0 .23 .0106 |
|
SiT .16620 .16668 .13564 .85 .0086 |
|
AlT .16620 .16668 .13564 .15 .0086 |
|
O1 .1550 0 .16637 .0181 |
|
O2 .4215 .2448 .16636 .0182 |
|
O3 .1660 .1667 .05551 .0115 |
|
Oh .6681 0 .05185 .6 .0131 |
|
F .6681 0 .05185 .4 .0131 |
|
H .655 0 .088 .6 .0300 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Fluorophlogopite-1M |
| |
Ferraris G, Gula A, Ivaldi G, Nespolo M, Sokolova E, Uvarova Y, Khomyakov A P |
| |
European Journal of Mineralogy 13 (2001) 1013-1023 |
|
First structure determination of an MDO-2O mica polytype associated with a 1M polytype |
|
_database_code_amcsd 0006911 |
|
5.305 9.199 10.232 90 100.03 90 C2/m |
|
atom x y z occ Uiso |
|
K 0 1/2 0 .97 .0366 |
|
Na 0 1/2 0 .03 .0366 |
|
MgM1 0 0 1/2 .72 .0106 |
|
FeM1 0 0 1/2 .12 .0106 |
|
LiM1 0 0 1/2 .16 .0106 |
|
MgM2 0 .3337 1/2 .71 .0123 |
|
FeM2 0 .3337 1/2 .11 .0123 |
|
LiM2 0 .3337 1/2 .18 .0123 |
|
SiT .0762 .16676 .22871 .85 .0085 |
|
AlT .0762 .16676 .22871 .15 .0085 |
|
O1 .0419 0 .1676 .0198 |
|
O2 .3127 .2432 .1675 .0196 |
|
O3 .1298 .1670 .3895 .0109 |
|
Oh .1330 1/2 .3968 .4 .0137 |
|
F .1330 1/2 .3968 .6 .0137 |
|
H .112 1/2 .301 .4 .0300 |
|
|
| Download AMC data (View Text File)
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Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Phengite-3T |
| |
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: 3TY |
|
Locality: Cima Pal, Val Savenca, western Alps |
|
_database_code_amcsd 0006912 |
|
5.220 5.220 29.762 90 90 120 P3_112 |
|
atom x y z occ Uiso |
|
KI .1281 .2562 1/6 .9 .0254 |
|
NaI .1281 .2562 1/6 .05 .0254 |
|
AlM2 .7969 .8984 0 .755 .0101 |
|
MgM2 .7969 .8984 0 .16 .0101 |
|
FeM2 .7969 .8984 0 .09 .0101 |
|
TiM2 .7969 .8984 0 .015 .0101 |
|
AlM3 .4559 .2280 0 .755 .0108 |
|
MgM3 .4559 .2280 0 .16 .0108 |
|
FeM3 .4559 .2280 0 .09 .0108 |
|
TiM3 .4559 .2280 0 .015 .0108 |
|
SiT1 .7863 .5813 .09037 .85 .0086 |
|
AlT1 .7863 .5813 .09037 .15 .0086 |
|
SiT2 .4681 .9216 .09037 .85 .0094 |
|
AlT2 .4681 .9216 .09037 .15 .0094 |
|
O1 .6570 .7797 .1131 .0167 |
|
O2 .1274 .7133 .1071 .0186 |
|
O3 .5967 .2503 .1127 .0168 |
|
O4 .7512 .5674 .0360 .0137 |
|
O5 .5033 .9412 .0361 .0137 |
|
O6 .1245 .1908 .0348 .0146 |
|
H .14 .32 .038 .07 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Phengite-3T |
| |
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: 3TG |
|
Locality: Cima Pal, Val Savenca, western Alps |
|
_database_code_amcsd 0006913 |
|
5.228 5.228 29.73 90 90 120 P3_112 |
|
atom x y z occ Uiso |
|
KI .1269 .2539 1/6 .95 .0261 |
|
NaI .1269 .2539 1/6 .01 .0261 |
|
AlM2 .7987 .8994 0 .7 .0086 |
|
MgM2 .7987 .8994 0 .17 .0086 |
|
FeM2 .7987 .8994 0 .135 .0086 |
|
TiM2 .7987 .8994 0 .015 .0086 |
|
AlM3 .4535 .2268 0 .7 .0114 |
|
MgM3 .4535 .2268 0 .17 .0114 |
|
FeM3 .4535 .2268 0 .135 .0114 |
|
TiM3 .4535 .2268 0 .015 .0114 |
|
SiT1 .7863 .5809 .09037 .875 .0088 |
|
AlT1 .7863 .5809 .09037 .125 .0088 |
|
SiT2 .4680 .9210 .09037 .875 .0081 |
|
AlT2 .4680 .9210 .09037 .125 .0081 |
|
O1 .6477 .7696 .1130 .0160 |
|
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 |
|
|
| Download AMC data (View Text File)
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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 |
|
|
| Download AMC data (View Text File)
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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 |
|
|
| Download AMC data (View Text File)
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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 |
|
|
| Download AMC data (View Text File)
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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 |
|
|
| Download AMC data (View Text File)
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|
| |
|
Labuntsovite |
| |
Cadoni M, Ferraris G |
| |
European Journal of Mineralogy 19 (2007) 217-222 |
|
Microporous titanosilicates - synthesis and structural characterization of |
|
a new orthorhombic-type labuntsovite |
|
_database_code_amcsd 0007215 |
|
7.278 14.134 7.118 90 90 90 Cmmm |
|
atom x y z occ Uiso |
|
Na1 .2832 .2659 0 .24 .026 |
|
Na2 -.2081 0 .5 .68 .057 |
|
Na3 -.445 .5 0 .17 .007 |
|
Ti1 .25 .25 .5 .020 |
|
Si1 0 .3888 .2250 .012 |
|
O1 0 .3800 0 .037 |
|
O2 0 .5 .2763 .039 |
|
O3 .1837 .3417 .3041 .034 |
|
O4 0 .2000 .5 .017 |
|
Wat1 0 0 .2710 .87 .128 |
|
Wat2 0 .124 -.1760 .54 .028 |
|
Wat3 .063 .1611 0 .31 .036 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
KNa3SrSi8O19*4.3H2O |
| |
Cadoni M, Ferraris G |
| |
European Journal of Mineralogy 21 (2009) 485-493 |
|
Two new members of the rhodesite mero-plesiotype series |
|
close to delhayelite and hydrodelhayelite: |
|
synthesis and crystal structure |
|
Note: Sample TRO4 |
|
Note: cell parameters, occupancy and positional parameters corrected by author |
|
_database_code_amcsd 0007279 |
|
6.6599 23.7225 7.0225 90 91.81 90 P2_1/m |
|
atom x y z occ Uiso |
|
Na1 .0170 .5058 .7423 .026 |
|
Na2 .5 .5 0 .018 |
|
Sr .5 .5 .5 .008 |
|
K .5947 .75 .0066 .033 |
|
Si1 .4775 .6833 .4975 .006 |
|
Si2 .2703 .3852 .7748 .007 |
|
Si3 .0865 .6168 .5114 .008 |
|
Si4 .2596 .3848 .2107 .007 |
|
O1 .2474 .6685 .5340 .015 |
|
O2 .4963 .75 .4669 .017 |
|
O3 .6182 .6663 .6783 .017 |
|
O4 .5455 .6533 .3048 .015 |
|
O5 .3077 .4501 .7532 .013 |
|
O6 .2443 .3624 -.0084 .010 |
|
O7 .0700 .3620 .6574 .012 |
|
O8 .1800 .5571 .4681 .016 |
|
O9 -.0288 .6173 .7142 .016 |
|
O10 .3459 .4457 .2380 .020 |
|
Wat1A .236 .6828 .970 .32 .039 |
|
Wat1B .232 .732 .908 .17 .055 |
|
Wat1C .230 .708 .946 .15 .037 |
|
Wat2 .9610 .75 .2042 .037 |
|
Wat3 .1954 .5616 .0485 .033 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
KNaCa2Si8O19*5H2O |
| |
Cadoni M, Ferraris G |
| |
European Journal of Mineralogy 21 (2009) 485-493 |
|
Two new members of the rhodesite mero-plesiotype series |
|
close to delhayelite and hydrodelhayelite: |
|
synthesis and crystal structure |
|
Note: Sample TRO3 |
|
_database_code_amcsd 0007280 |
|
6.5850 23.776 7.0250 90 90 90 Pn2_1m |
|
atom x y z occ Uiso |
|
K .0575 .2525 0 .041 |
|
Na .497 .0018 .237 .5 .065 |
|
Ca1 .0228 -.0023 0 .016 |
|
Ca2 -.0179 .0095 .5 .012 |
|
Si1 .2133 .1188 .2158 .014 |
|
Si2 .2123 .3888 .2217 .013 |
|
Si3 .9607 .1861 .5 .006 |
|
Si4 .9565 .3196 .5 .017 |
|
Si5 .5744 .1119 .5 .016 |
|
Si6 .5708 .3949 .5 .010 |
|
O1 .0954 .0612 .2419 .019 |
|
O2 .1441 .4518 .2407 .037 |
|
O3 .0973 .1726 .3184 .024 |
|
O4 .0599 .3424 .3070 .031 |
|
O5 .261 .1366 0 .023 |
|
O6 .2302 .3670 0 .006 |
|
O7 .4288 .1318 .3204 .025 |
|
O8 .4430 .3923 .3069 .032 |
|
O9 .736 .1614 .5 .064 |
|
O10 .735 .3428 .5 .023 |
|
O11 .9405 .2539 .5 .030 |
|
O12 .680 .4531 .5 .044 |
|
O13 .657 .0514 .5 .055 |
|
Wat1 .708 .0528 0 .060 |
|
Wat2 .660 .4691 0 .068 |
|
Wat3 .456 .2603 .207 .5 .056 |
|
Wat4 .698 .3315 0 .087 |
|
Wat5 .750 .1730 0 .076 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Brucite |
|
Catti M, Ferraris G, Hull S, Pavese A |
| |
Physics and Chemistry of Minerals 22 (1995) 200-206 |
|
Static compression and H disorder in brucite, Mg(OH)2, to 11 GPa: |
|
a powder neutron diffraction study |
|
Sample: at P = 0.0001 GPa |
|
_database_code_amcsd 0007912 |
|
3.14979 3.14979 4.7702 90 90 120 P-3m1 |
|
atom x y z Biso B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Mg 0 0 0 .43 |
|
O 1/3 2/3 .2203 .42 |
|
H 1/3 2/3 .4130 .11121 .11121 .00901 .055605 0 0 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Brucite |
|
Catti M, Ferraris G, Hull S, Pavese A |
| |
Physics and Chemistry of Minerals 22 (1995) 200-206 |
|
Static compression and H disorder in brucite, Mg(OH)2, to 11 GPa: |
|
a powder neutron diffraction study |
|
Sample: at P = 7.8 GPa |
|
_database_code_amcsd 0007913 |
|
3.0698 3.0698 4.429 90 90 120 P-3m1 |
|
atom x y z Biso B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Mg 0 0 0 1.0 |
|
O 1/3 2/3 .2357 .61 |
|
H 1/3 2/3 .4415 .09904 .09904 .04461 .04952 0 0 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Brucite |
|
Catti M, Ferraris G, Hull S, Pavese A |
| |
Physics and Chemistry of Minerals 22 (1995) 200-206 |
|
Static compression and H disorder in brucite, Mg(OH)2, to 11 GPa: |
|
a powder neutron diffraction study |
|
Sample: at P = 10.9 GPa |
|
_database_code_amcsd 0007914 |
|
3.0467 3.0467 4.3554 90 90 120 P-3m1 |
|
atom x y z Biso B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Mg 0 0 0 .05 |
|
O 1/3 2/3 .2470 .18 |
|
H 1/3 2/3 .4480 .10773 .10773 .01450 .053865 0 0 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Brucite |
|
Catti M, Ferraris G, Hull S, Pavese A |
| |
Physics and Chemistry of Minerals 22 (1995) 200-206 |
|
Static compression and H disorder in brucite, Mg(OH)2, to 11 GPa: |
|
a powder neutron diffraction study |
|
Sample: at P = 10.9 GPa, split H site |
|
_database_code_amcsd 0007915 |
|
3.0464 3.0464 4.3553 90 90 120 P-3m1 |
|
atom x y z occ Biso |
|
Mg 0 0 0 .01 |
|
O 1/3 2/3 .2473 .18 |
|
H .3371 .6742 .4474 1/3 .7 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Weilite |
|
Ferraris G, Chiari G |
 |
Acta Crystallographica B26 (1970) 403-409 |
|
The crystal structure of CaHAsO4 (weilite) |
|
Locality: synthetic |
|
_database_code_amcsd 0009369 |
|
7.0591 6.8906 7.2006 97.43 103.55 87.75 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) |
|
Ca1 .3024 .4323 .2796 .004109 .006989 .002647 .000981 -.002197 .001517 |
|
Ca2 .1724 .8339 .6606 .004911 .003588 .003637 -.000997 -.002759 .001838 |
|
As1 .2048 .3776 .7243 .001333 .001799 .001228 -.000501 -.001201 .000648 |
|
As2 .2978 .9414 .2087 .003079 .004118 .001699 .000421 -.001699 .001201 |
|
O2 .3565 .4976 .6274 .008282 .005248 .001917 -.004212 -.001678 .002792 |
|
O3 .1361 .1656 .5893 .007273 .004552 .003575 -.003413 -.002098 -.000105 |
|
O4 .0235 .5384 .7410 .003875 .005570 .006010 .001866 -.001049 .000053 |
|
O5 .3366 .8260 .0003 .002442 .006908 .005492 .000000 -.002989 -.001001 |
|
O6 .4650 .1132 .3036 .5 .007698 .009800 .002280 -.003786 -.001416 -.000895 |
|
OH6 .4650 .1132 .3036 .5 .007698 .009800 .002280 -.003786 -.001416 -.000895 |
|
O7 .0819 .0651 .1601 .5 .004141 .009586 .007098 .002453 -.001311 .004214 |
|
OH7 .0819 .0651 .1601 .5 .004141 .009586 .007098 .002453 -.001311 .004214 |
|
O8 .2878 .7757 .3537 .012635 .004606 .004715 .003466 .000000 .004003 |
|
OH1 .3219 .3363 .9531 .008388 .004713 .003938 .000587 .001049 .002581 |
|
|
| Download AMC data (View Text File)
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|
| |
|
Pharmacolite |
|
Ferraris G, Jones D W, Yerkess J |
|
Acta Crystallographica B27 (1971) 349-354 |
|
Determination of hydrogen atom positions in the crystal structure of |
|
pharmacolite, CaHAsO4(H2O)2, by neutron diffraction |
|
Locality: Andreasberg, Harz Mts, Lower Saxony, Germany |
|
_database_code_amcsd 0009386 |
|
5.9745 15.4340 6.2797 90 114.83 90 Ia |
|
atom x y z B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Ca .2605 .8262 .0093 .008486 .000810 .008313 .000179 .003560 .000171 |
|
As .25320 .32425 -.01400 .003622 .000520 .007851 .000155 .001917 -.000168 |
|
O2 .5340 .2786 .0991 .019558 .001469 .032327 .000299 .018607 -.001705 |
|
O1 .2391 .3746 .2260 .038265 .002099 .019242 -.001195 .018607 .001137 |
|
O3 .1941 .3978 -.2238 .028911 .002939 .024630 .000299 .021034 .000000 |
|
O4 .0273 .2503 -.1177 .045068 .002204 .020782 .001195 .012944 .000853 |
|
O5 .1414 .9257 .2435 .037415 .004303 .023860 -.000896 .008899 .001705 |
|
O6 .2671 .9456 .7685 .019047 .000850 .011853 -.000508 .008737 -.000767 |
|
H1 .1512 .3328 .3009 .005102 .001102 .012007 -.000090 -.000405 -.001080 |
|
H2 .1567 .9880 .2466 .010884 .001690 .011237 .001404 .004854 .001677 |
|
H3 -.0196 .9137 .2459 .004847 .000976 .010622 .000149 .001537 .000654 |
|
H4 .2643 .0075 .7800 .016667 .001165 .020551 -.000329 .012782 -.001876 |
|
H5 .2536 .9348 .6202 .026190 .001375 .020089 -.000358 .014077 .000711 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Haidingerite |
|
Ferraris G, Jones D W, Yerkess J |
|
Acta Crystallographica B28 (1972) 209-214 |
|
A neutron and X-ray refinement of the crystal structure of CaHAsO4*H2O (haidingerite) |
|
Sample: neutron refinement |
|
Locality: synthetic |
|
_database_code_amcsd 0009420 |
|
6.904 16.161 7.935 90 90 90 Pcnb |
|
atom x y z Biso B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Ca .6250 .0471 .1829 .002570 .001445 .005718 .000022 .000228 .000000 |
|
As .1277 .1090 .0590 .70 |
|
O1 .2190 .1996 .1438 .010175 .002699 .008497 -.000762 -.003331 -.000136 |
|
O2 -.0372 .0736 .1928 .020140 .002048 .017629 -.002913 -.001186 .000897 |
|
O3 .0483 .1320 -.1324 .016574 .005178 .006988 .000112 -.002145 .000390 |
|
O4 .3029 .0359 .0594 .005402 .000957 .007703 -.000359 -.001460 -.000273 |
|
Ow5 .6223 .1595 -.0076 .001469 .001790 .005122 -.000336 .000639 .000351 |
|
H1 .3121 .1834 .2342 .004353 .001627 .004368 -.000090 -.000776 .000253 |
|
H2 .6844 .2113 .0111 .001678 .001187 .006909 .000448 -.000639 -.000390 |
|
H3 .5806 .1522 -.1199 .009965 .001656 .007822 -.000762 -.003331 .000253 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Haidingerite |
|
Ferraris G, Jones D W, Yerkess J |
|
Acta Crystallographica B28 (1972) 209-214 |
|
A neutron and X-ray refinement of the crystal structure of CaHAsO4*H2O (haidingerite) |
|
Sample: X-ray refinement |
|
Locality: synthetic |
|
_database_code_amcsd 0009421 |
|
6.904 16.161 7.935 90 90 90 Pcnb |
|
atom x y z B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Ca .6263 .0476 .1841 .008392 .001838 .006551 .000090 -.000913 .000760 |
|
As .1283 .1090 .0589 .007186 .000000 .003573 .003137 .005294 .000078 |
|
O1 .2249 .2007 .1428 .018672 .001101 .007782 .001748 -.006800 -.000624 |
|
O2 -.0413 .0744 .1909 .006871 .001656 .007068 -.001076 .001141 -.002105 |
|
O3 .0547 .1324 -.1336 .015892 .001723 .006512 -.000739 .005978 .000078 |
|
O4 .3005 .0365 .0549 .010700 .001589 .009410 .002890 -.000228 -.000702 |
|
Wat .6239 .1603 -.0064 .014686 .001053 .006948 -.001905 -.006069 -.000546 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Svenekite |
| |
Ferraris G, Jones D W, Yerkess J |
|
Acta Crystallographica B28 (1972) 2430-2437 |
|
A neutron diffraction study of the crystal structure of calcium |
|
bis(dihydrogen arsenate), Ca(H2AsO4)2 |
|
Locality: synthetic |
|
_database_code_amcsd 0018340 |
|
8.558 7.697 5.721 92.35 109.52 109.59 P-1 |
|
atom x y z B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
As1 .34157 .23990 -.01476 .00298 .00406 .00744 .00079 .00207 .00131 |
|
As2 .18712 .76648 .33085 .00325 .00387 .00779 .00121 .00182 .00046 |
|
Ca1 .0815 .1866 .3125 .00592 .00558 .00992 .00196 .00307 .00145 |
|
O1 .1741 .0617 .0032 .00449 .00480 .01036 .00046 .00289 .00112 |
|
O2 .3785 .4014 .2368 .00614 .00666 .01152 .00084 .00364 -.00098 |
|
O3 .5417 .2082 .0734 .00472 .00886 .01355 .00303 .00257 .00210 |
|
O4 .3109 .3252 -.2793 .00587 .00534 .00886 .00074 .00201 .00204 |
|
O5 .0454 .6701 .0306 .00743 .00367 .01027 .00168 .00037 .00065 |
|
O6 .1255 .9065 .4759 .00605 .00539 .01143 .00271 .00420 .00105 |
|
O7 .1701 .5672 .4665 .00690 .00602 .01214 .00261 .00245 .00322 |
|
O8 .3971 .8595 .3405 .00414 .00803 .01462 .00121 .00402 -.00039 |
|
H1 .5672 .1760 -.0775 .00730 .01372 .02507 .00434 .00565 .00079 |
|
H2 .4895 .5151 .2763 .00890 .00769 .02179 -.00032 .00295 -.00184 |
|
H3 .2593 .5993 .6362 .01287 .01886 .01860 .00705 .00144 .00672 |
|
H4 0 .5 0 .01011 .01470 .01639 .00453 .00251 .00336 |
|
H5 .5 0 .5 .01175 .01646 .02835 .00784 .00992 .00876 |
|
|
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|
| |
|
Rosslerite |
|
Ferraris G, Franchini-Angela M |
|
Acta Crystallographica B29 (1973) 286-292 |
|
Hydrogen bonding in the crystalline state. Crystal structure of MgHAsO4*7H2O |
|
roesslerite |
|
Note: B(1,3) of O2 was altered to reproduce axial lengths |
|
Locality: synthetic |
|
_database_code_amcsd 0009474 |
|
6.6918 25.744 11.538 90 95.15 90 C2/c |
|
atom x y z Biso B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Mg1 0 .44902 .25 .00748 .00040 .00185 .00000 .00055 .00000 |
|
Mg2 .5 .22076 .25 .00765 .00033 .00308 .00000 .00029 .00000 |
|
As .05256 .09415 .04532 .00602 .00037 .00157 .00013 .00032 .00005 |
|
O1 .2915 .0818 .0908 .00703 .00060 .00325 .00014 .00006 .00003 |
|
O2 -.0490 .1337 .1433 .00962 .00057 .00236 .00048 .00049 -.00033 |
|
O3 -.0842 .0383 .0451 .00827 .00044 .00371 -.00036 .00039 -.00011 |
|
O4 .0231 .1230 -.0839 .01198 .00061 .00187 .00024 .00055 .00027 |
|
Ow1 .0451 .4445 .4277 .00968 .00126 .00200 -.00061 .00026 .00001 |
|
Ow2 .2174 .3911 .2423 .00889 .00075 .00278 .00068 .00075 .00008 |
|
Ow3 -.2125 .5062 .2573 .01930 .00088 .00444 .00215 .00336 .00091 |
|
Ow4 .2102 .2206 .1755 .00962 .00063 .00685 .00011 -.00192 .00011 |
|
Ow5 .4141 .2759 .3666 .01395 .00067 .00658 -.00005 .00218 -.00092 |
|
Ow6 .4402 .1615 .3682 .00945 .00052 .00422 -.00014 .00068 .00035 |
|
Ow7 .0097 .3047 .3949 .01919 .00074 .00456 -.00029 .00071 -.00023 |
|
H1 .148 .452 .460 3.0 |
|
H2 -.047 .443 .479 3.3 |
|
H3 .290 .386 .294 2.6 |
|
H4 .291 .391 .190 2.0 |
|
H5 -.280 .519 .315 3.0 |
|
H6 -.230 .523 .208 4.0 |
|
H7 .136 .198 .165 5.0 |
|
H8 .140 .250 .150 2.3 |
|
H9 .276 .282 .371 4.4 |
|
H10 .475 .306 .387 3.7 |
|
H11 .532 .139 .367 2.0 |
|
H12 .332 .147 .365 2.7 |
|
H13 .015 .305 .466 4.0 |
|
H14 -.037 .332 .362 4.5 |
|
H15 0 .134 .25 6.0 |
|
H16 0 0 0 5.2 |
|
|
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|
| |
|
Arsenstruvite |
| |
Ferraris G, Franchini-Angela M |
|
Acta Crystallographica B29 (1973) 859-863 |
|
Hydrogen bonding in the crystalline state. Refinement of the crystal structure |
|
of MgNH4AsO4*6(H2O), arsenstruvite |
|
_database_code_amcsd 0009477 |
|
7.054 6.205 11.368 90 90 90 Pmn2_1 |
|
atom x y z occ Biso B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
As 0 -.00588 -.00050 .006029 .00655 .00218 0 0 -.00010 |
|
Mg 0 .3733 .3717 .006431 .00811 .00259 0 0 -.00010 |
|
O1 0 -.0236 -.1490 .012711 .01519 .00247 0 0 -.00031 |
|
O2 0 -.2563 .0574 .009154 .00727 .00356 0 0 .00085 |
|
O3 .1972 .1234 .0444 .007938 .01201 .00356 -.00097 -.00012 -.00138 |
|
OW1 0 .6762 .2889 .024669 .01181 .00328 0 0 .00152 |
|
OW1 0 .0757 .4597 .006632 .01857 .00920 0 0 .00786 |
|
OW3 .2165 .2663 .2625 .011556 .01818 .00296 .00308 -.00024 -.00141 |
|
OW4 .2062 .4789 .4863 .012561 .01207 .00433 .00028 -.00573 -.00198 |
|
N 0 .3694 .7312 .018640 .01785 .00408 0 0 .00209 |
|
H1 0 .270 .771 1.0 |
|
H2 0 .684 .204 1.3 |
|
H3 0 .799 .318 2.8 |
|
H4 .115 .023 .485 2.1 |
|
H5 .178 .187 .213 4.8 |
|
H6 .236 .637 .506 6.8 |
|
H7 .294 .200 .302 .5 |
|
H8 .315 .380 .529 2.2 |
|
H9 .080 .350 .681 .75 5.0 |
|
H10 .085 .450 .740 .75 5.4 |
|
|
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|
| |
|
Stercorite |
|
Ferraris G, Franchini-Angela M |
|
Acta Crystallographica B30 (1974) 504-510 |
|
Hydrogen bonding in the crystalline state. Crystal structure and twinning of |
|
NaNH4HPO4*4H2O (Stercorite) |
|
Locality: guano deposits |
|
_database_code_amcsd 0009501 |
|
10.636 6.9187 6.4359 90.46 97.87 109.20 P-1 |
|
atom x y z B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
NH4 -.0046 .2048 .2199 .00615 .01603 .02277 .00509 .00336 .00006 |
|
Na .5317 .7661 .0342 .00656 .01092 .01987 .00300 .00442 .00313 |
|
P .7314 .3646 .4435 .00397 .00828 .01326 .00200 .00351 .00270 |
|
O1 .8075 .4044 .2530 .00433 .01280 .01635 .00181 .00446 .00313 |
|
O2 .7581 .5616 .5736 .00633 .01004 .01931 .00316 .00332 .00060 |
|
OH3 .5767 .2878 .3392 .00501 .01703 .01931 .00219 .00351 .00264 |
|
O4 .7578 .1961 .5716 .00689 .01098 .01993 .00347 .00375 .00523 |
|
Wat5 .6134 .8064 .4078 .00651 .01098 .02172 .00277 .00458 .00343 |
|
Wat6 .6552 .5619 -.0563 .00823 .01768 .01956 .00621 .00577 .00451 |
|
Wat7 .6557 .0936 -.0570 .00790 .01257 .01912 .00173 .00549 .00313 |
|
Wat8 -.0028 .7903 .2265 .00775 .01838 .02758 .00297 .00284 .00626 |
|
|
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View JMOL 3-D Structure
|
| |
|
Guerinite |
|
Catti M, Ferraris G |
|
Acta Crystallographica B30 (1974) 1789-1794 |
|
Crystal structure of Ca5(HAsO4)2(AsO4)2*9H2O (guerinite) |
|
Locality: synthetic |
|
_database_code_amcsd 0009510 |
|
17.630 6.734 23.470 90 90.6 90 P2_1/n |
|
atom x y z occ Biso |
|
Ca1 .5497 .4225 .3794 1.7 |
|
Ca2 .4515 .8850 .4333 1.5 |
|
Ca3 .4521 .7754 .2712 1.9 |
|
Ca4 .5155 .2668 .2140 1.8 |
|
Ca5 .2248 .5102 .2820 1.8 |
|
Ca6 .2194 .0573 .4876 1.7 |
|
As1 .5981 .9483 .3379 1.1 |
|
As2 .4020 .2581 .3188 1.2 |
|
As3 .3328 .5099 .1686 1.1 |
|
As4 .4032 .3719 .4830 1.3 |
|
As5 .5473 .7671 .1521 2.0 |
|
O1 .561 .008 .275 .3 |
|
O2 .687 .868 .325 4.4 |
|
O3 .537 .754 .357 2.9 |
|
O4 .614 .124 .387 3.2 |
|
O5 .388 .095 .268 .5 |
|
O6 .447 .172 .374 .0 |
|
O7 .460 .438 .299 3.3 |
|
O8 .327 .344 .336 2.3 |
|
O9 .306 .604 .105 1.9 |
|
O10 .339 .679 .219 .8 |
|
O11 .414 .417 .162 1.2 |
|
O12 .271 .355 .190 4.6 |
|
O13 .456 .166 .497 .0 |
|
O14 .321 .287 .449 .3 |
|
O15 .372 .507 .542 1.8 |
|
O16 .442 .520 .440 4.8 |
|
O17 .487 .953 .164 1.1 |
|
O18 .505 .616 .098 .8 |
|
O19 .634 .835 .132 4.0 |
|
O20 .557 .630 .210 1.4 |
|
Wat1 .361 .773 .354 1.4 |
|
Wat2 .346 .874 .499 1.2 |
|
Wat3 .636 .442 .298 4.9 |
|
Wat4 .624 .242 .156 4.8 |
|
Wat5 .158 .491 .377 1.2 |
|
Wat6 .210 -.061 .584 5.2 |
|
Wat7 .179 .726 .472 3.8 |
|
Wat8 .084 .115 .505 5.5 |
|
Wat9 .225 .382 .546 5.6 |
|
Wat10 .736 .732 .216 4.0 |
|
Ca7 .476 .142 .031 .17 .9 |
|
Ca8 .545 .071 .051 .08 .7 |
|
|
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|
| |
|
Monetite |
|
Catti M, Ferraris G, Filhol A |
|
Acta Crystallographica B33 (1977) 1223-1229 |
|
Hydrogen bonding in the crystalline state. CaHPO4 (monetite), |
|
P-1 or P1? A novel neutron diffraction study |
|
Locality: Synthetic |
|
_database_code_amcsd 0009584 |
|
6.910 6.627 6.998 96.34 103.82 88.33 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) |
|
Ca1 .2947 .4353 .2719 .00344 .00587 .00520 .00017 .00137 -.00146 |
|
Ca2 .1754 .8373 .6664 .00633 .00322 .00498 -.00022 .00016 .00095 |
|
P1 .2077 .3790 .7207 .00238 .00270 .00284 .00005 .00088 .00022 |
|
P2 .2962 .9436 .2082 .00416 .00438 .00339 .00101 .00093 .00011 |
|
O1 .3234 .3322 .9373 .00555 .00685 .00301 .00107 .00104 .00123 |
|
O2 .3514 .4919 .6324 .00360 .00518 .00449 -.00079 .00154 .00134 |
|
O3 .1390 .1806 .5964 .00522 .00322 .00531 -.00045 .00066 -.00078 |
|
O4 .0394 .5228 .7459 .00322 .00438 .00717 .00090 .00176 .00011 |
|
O5 .3329 .8363 .0168 .00527 .01031 .00410 .00198 .00077 -.00207 |
|
O6 .4592 .1042 .3007 .00499 .00772 .00963 -.00198 .00071 -.00292 |
|
O7 .0994 .0673 .1637 .00460 .00783 .00432 .00271 .00088 .00016 |
|
O8 .2880 .7917 .3537 .01277 .00720 .00870 .00418 .00623 .00477 |
|
H1 0 0 0 .01049 .01504 .01845 .00396 .00634 .00376 |
|
H2 .4605 .2588 .9506 .01293 .01360 .00788 .00017 .00231 .00089 |
|
H3 .5293 .1160 .4683 .5 .02859 .03763 .02557 .01810 .01808 .01539 |
|
|
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|
| |
|
Dorfmanite |
|
Catti M, Ferraris G, Franchini-Angela M |
|
Acta Crystallographica B33 (1977) 3449-3452 |
|
The crystal structure of Na2HPO4*2H2O. Competition between coordination and hydrogen bonds |
|
Locality: synthetic |
|
Note: displacement parameters from ICSD, Biso(H1) invented |
|
_database_code_amcsd 0009612 |
|
16.8720 10.359 6.599 90 90 90 Pbca |
|
atom x y z Biso B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Na1 .77105 .23198 .82964 .001642 .002633 .007234 .000186 .000561 .000000 |
|
Na2 .00021 .14973 .64229 .001467 .003891 .010391 -.000172 -.000359 -.001353 |
|
P .66256 .48293 .62163 .000782 .001771 .005109 .000000 .000000 -.000183 |
|
O1 .6491 .5210 .8438 .001774 .003471 .006602 .000029 .000382 -.000841 |
|
O2 .6937 .3463 .5998 .001352 .002190 .009817 .000157 .000314 -.000073 |
|
O3 .5903 .5103 .4941 .001247 .003425 .010391 .000157 -.001055 .000146 |
|
Oh4 .7320 .5792 .5489 .001256 .002609 .010161 -.000186 .000831 -.000256 |
|
Ow1 .5676 .1837 .5504 .001484 .004543 .011884 -.000215 .000651 -.000841 |
|
Ow2 .8958 .3206 .6820 .002046 .004170 .011539 .000129 .000427 -.000110 |
|
H1 .586 .115 .491 2.1 |
|
H2 .605 .230 .553 2.5 |
|
H3 .901 .381 .778 1.6 |
|
H4 .889 .373 .566 1.7 |
|
H5 .772 .536 .479 1.3 |
|
|
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View JMOL 3-D Structure
|
| |
|
Struvite |
|
Ferraris G, Fuess H, Joswig W |
|
Acta Crystallographica B42 (1986) 253-258 |
|
Neutron diffraction study of MgNH4PO4*6H2O (struvite) |
|
and survey of water molecules donating short hydrogen bonds |
|
_database_code_amcsd 0009807 |
|
6.955 6.142 11.218 90 90 90 Pmn2_1 |
|
atom x y z Biso |
|
Mg 0 .3766 .3741 1.28 |
|
N 0 .3657 .7351 2.60 |
|
HN1 0 .2186 .7832 3.30 |
|
HN2 0 .3311 .6473 6.16 |
|
HN3 .1148 .4557 .7535 5.13 |
|
P 0 -.0069 .0019 1.09 |
|
O1 0 -.0236 -.1351 1.67 |
|
O2 0 -.2382 .0558 1.70 |
|
O3 .1823 .1139 .0436 1.48 |
|
OW1 0 .6829 .2878 2.66 |
|
OW2 0 .0768 .4664 3.01 |
|
OW3 .2179 .2618 .2643 1.92 |
|
OW4 .2115 .4852 .4874 2.40 |
|
H11 0 .7192 .2017 2.81 |
|
H12 0 .8174 .3299 4.04 |
|
H21 .1157 .0070 .4999 2.51 |
|
H31 .1989 .2007 .1824 2.46 |
|
H32 .3169 .1702 .3020 2.62 |
|
H41 .3200 .3904 .5120 2.63 |
|
H42 .2511 .6354 .5027 2.68 |
|
|
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|
| |
|
Penkvilksite |
|
Cadoni M, Ferraris G |
|
Acta Crystallographica C64 (2008) i87-i90 |
|
Penkvilksite-2O: Na2TiSi4O11*2H2O |
|
Locality: synthetic |
|
Note: the second H could not be located |
|
_database_code_amcsd 0010347 |
|
16.320 8.7378 7.3854 90 90 90 Pnca |
|
atom x y z Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
Ti 0 .5 0 .0080 .0120 .0076 .0045 .0008 -.0004 -.0005 |
|
Si1 .07996 .16049 .1236 .0078 .0131 .0069 .0035 -.0007 .0001 -.0007 |
|
Si2 .15690 .44096 .2605 .0078 .0112 .0090 .0032 .0000 .0000 .0001 |
|
Na .0970 .6916 .6282 .0294 .045 .0103 .0324 -.0055 -.0193 .0045 |
|
O1 .1583 .2605 .1991 .0112 .016 .0088 .009 .0043 -.0036 .0010 |
|
O2 .0519 .0382 .2726 .0117 .016 .011 .007 .0024 .0011 .0023 |
|
O3 .0097 .2794 .0611 .0116 .013 .011 .011 .0042 -.0031 .0018 |
|
O4 .1146 .0513 -.0410 .0121 .019 .011 .007 .0017 .0064 -.0017 |
|
O5 .1063 .5405 .1149 .0110 .018 .0075 .0078 -.0030 -.0011 .0016 |
|
O6 .2500 .5000 .2702 .0130 .011 .017 .011 -.001 .000 .000 |
|
O7W .1913 .6844 -.1457 .0410 .031 .056 .036 -.015 -.007 .027 |
|
H .2575 .7027 -.1631 .070 |
|
|
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View JMOL 3-D Structure
|
| |
|
Analcime |
|
Ferraris G, Jones D W, Yerkess J |
|
Zeitschrift fur Kristallographie 135 (1972) 240-252 |
|
A neutron-diffraction study of the crystal structure of analcime, NaAlSi2O6*H2O |
|
Locality: Cyclopean Islands, Catania Province, Sicily, Italy |
|
Note: z(O1) corrected to match reported bond lengths |
|
_database_code_amcsd 0010728 |
|
13.73 13.73 13.73 90 90 90 Ia-3d |
|
atom x y z occ U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
Na .125 0 .25 2/3 .0044 .0039 .0039 0 0 -.0017 |
|
Al .66208 -.41208 .125 1/3 .00163 .00163 .00194 -.00013 .00014 .00014 |
|
Si .66208 -.41208 .125 2/3 .00163 .00163 .00194 -.00013 .00014 .00014 |
|
O .10428 .13440 .71932 .00401 .00482 .00219 .00058 .00062 .00031 |
|
Ow .125 .125 .125 .0088 .0088 .0088 .0027 .0027 .0027 |
|
H1 .0791 .0791 .0791 .25 .0133 .0133 .0133 -.0020 -.0020 -.0020 |
|
H2 .1402 .1006 .0548 .25 .0084 .0153 .0079 .0006 .0043 .0006 |
|
|
| 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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|
| |
|
Svenekite |
| |
Chiari G, Ferraris G |
| |
Atti della Accademia delle Scienze di Torino, Classe di Scienze Fisiche, Matematiche e Naturali 105 (1971) 725-743 |
|
The crystal structure of calcium dihydrogen arsenate, Ca(H2AsO4)2 |
|
Locality: synthetic |
|
_database_code_amcsd 0018339 |
|
8.558 7.697 5.721 92.583 109.867 109.983 P-1 |
|
atom x y z B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Ca1 .08155 .18633 .31161 .00541 .00598 .00741 .00099 .00139 .00113 |
|
As1 .34162 .23977 -.01531 .00469 .00538 .00884 .00075 .00171 .00119 |
|
As2 .18696 .76630 .33088 .00478 .00528 .00946 .00094 .00165 .00086 |
|
O1 .1743 .0612 .0029 .00469 .00652 .00982 .00066 .00133 .00139 |
|
OH2 .3781 .4013 .2355 .00969 .00978 .01286 .00198 .00368 .00086 |
|
OH3 .5319 .2080 .0759 .00568 .01112 .00625 .00170 .00025 -.00033 |
|
O4 .3097 .3241 -.2816 .00672 .00820 .00893 .00141 .00120 .00225 |
|
OH5 .0473 .6716 .0331 .00757 .00420 .00866 .00075 -.00006 .00099 |
|
O6 .1252 .9062 .4767 .00902 .00751 .01054 .00259 .00323 .00113 |
|
OH7 .1713 .5671 .4679 .00798 .00761 .01357 .00141 .00177 .00299 |
|
O8 .3965 .8607 .3366 .00491 .00820 .01402 .00004 .00165 -.00033 |
|
|
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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 |
|
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 |
|
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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|
| |
|
Fluckite |
|
Catti M, Chiari G, Ferraris G |
| |
Bulletin de Mineralogie 103 (1980) 129-134 |
|
Fluckite, CaMn(HAsO4)2*2H2O, a structure related |
|
by pseudo-polytypism to krautite MnHAsO4*H2O |
|
Locality: Sainte Marie-aux-Mines, Alsace, France |
|
_database_code_amcsd 0012068 |
|
8.459 7.613 6.968 82.21 98.25 95.86 P-1 |
|
atom x y z Biso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
Ca .1711 .1025 .8733 .0099 .0116 .0127 -.0022 .0035 .0007 |
|
Mn .5764 .1525 .3386 .0133 .0139 .0152 .0006 .0029 .0010 |
|
As1 .18007 .13538 .36460 .0104 .0097 .0097 .0018 .0012 .0019 |
|
As2 .57539 .22993 .83841 .0104 .0074 .0108 .0000 .0006 .0023 |
|
Oh1 .0563 .2882 .4134 .020 .018 .047 .000 .013 -.005 |
|
O2 .0867 .0334 .1801 .016 .022 .012 -.009 .001 -.002 |
|
O3 .2048 -.0012 .5742 .013 .018 .012 .002 .003 .006 |
|
O4 .3436 .2623 .3049 .015 .014 .024 -.002 .005 .005 |
|
O5 .3977 .3030 .8462 .013 .011 .024 .004 .008 .003 |
|
O6 .6516 .1284 .0558 .020 .018 .011 .006 -.002 .001 |
|
O7 .5710 .0998 .6623 .018 .010 .014 -.001 .006 .001 |
|
Oh8 .7122 .4063 .7750 .014 .011 .042 -.001 .008 .001 |
|
Ow1 .0502 .3720 .8579 .022 .021 .057 .007 .018 .011 |
|
Ow2 .7084 .4091 .3621 .029 .023 .018 .001 .004 .004 |
|
HOh1 -.023 .247 .424 5 |
|
HOh8 .670 .481 .780 2 |
|
Hw11 .066 .433 .760 12 |
|
Hw12 -.021 .409 .879 5 |
|
Hw21 .728 .418 .461 0 |
|
Hw22 .667 .489 .299 6 |
|
|
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|
| |
|
Ferrarisite |
|
Catti M, Chiari G, Ferraris G |
| |
Bulletin de Mineralogie 103 (1980) 541-546 |
|
The structure of ferrarisite, Ca5(HAsO4)2(AsO4)2*9H2O: |
|
disorder, hydrogen bonding, and polymorphism with guerinite |
|
Locality: Sainte Marie-aux-Mines, Alsace, France |
|
_database_code_amcsd 0012071 |
|
8.294 6.722 11.198 106.16 92.94 99.20 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) |
|
Ca1 .68248 .61888 .92486 .0109 .0112 .0190 .0026 .0032 .0052 |
|
Ca2 .14429 .80632 .92317 .0121 .0112 .0150 .0017 .0033 .0044 |
|
Ca3 0 0 .5 .0211 .0292 .0130 .0049 .0042 .0059 |
|
As1 .52429 .05829 .84251 .0099 .0099 .0137 .0018 .0021 .0047 |
|
As2 .00723 .26663 .83694 .010 .0095 .0119 .0017 .0032 .0042 |
|
O1 .4977 .2986 .9207 .0138 .0093 .0253 .0050 .0070 .0055 |
|
O2 .6562 -.0360 .9197 .0152 .0133 .0203 .0048 -.0019 .0085 |
|
O3 .3459 -.1116 .7934 .0115 .0160 .0182 -.0008 .0013 .0041 |
|
Oh4 .5964 .0666 .7006 .0145 .0354 .0169 .0010 .0033 .0105 |
|
O5 .1501 .4493 .8080 .0198 .0133 .0218 -.0002 .0083 .0061 |
|
O6 .0847 .1522 .9389 .0127 .0121 .0153 .0060 .0002 .0064 |
|
O7 -.1465 .3721 .9066 .0143 .0154 .020 .0080 .0066 .0063 |
|
O8 -.0725 .0764 .7029 .0212 .0172 .0119 .0004 .0026 .0023 |
|
Ow1 .4747 .5309 .7443 .0226 .0190 .0293 .0024 .0014 .0087 |
|
Ow2 .8929 .7139 .7724 .0278 .0155 .0237 .0044 .0013 .0082 |
|
Ow3 .1105 .3627 .5552 .064 .046 .033 -.017 .001 .014 |
|
Ow4 .2554 -.0531 .5718 .041 .132 .032 .043 .004 .028 |
|
Wat5 .6911 .4288 .5697 .5 .057 .019 .03 .002 .03 .006 |
|
HOh4 .69 .081 .712 .038 |
|
Hw1 .381 .471 .777 .038 |
|
Hw21 .901 .843 .747 .038 |
|
Hw22 .876 .596 .706 .038 |
|
Hw31 .212 .447 .514 .038 |
|
Hw32 .133 .429 .647 .038 |
|
Hw4 .253 -.068 .657 .038 |
|
|
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|
| |
|
Sainfeldite |
|
Ferraris G, Abbona F |
| |
Bulletin de la Societe Francaise de Mineralogie et de Cristallographie 95 (1972) 33-41 |
|
The crystal structure of Ca5(HAsO4)2(AsO4)2*4H2O (Sainfeldite) |
|
Locality: synthetic |
|
_database_code_amcsd 0012134 |
|
18.781 9.820 10.191 90 97.02 90 C2/c |
|
atom x y z Biso B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Ca1 .5 .39531 .75 .000511 .002048 .001735 .000000 -.000027 .000000 |
|
Ca2 .32106 .08094 .18553 .000684 .001763 .002370 -.000082 .000159 .000227 |
|
Ca3 .32375 .46774 .14044 .000590 .001737 .002444 -.000096 .000106 -.000503 |
|
As1 .41471 .31962 .41581 .000482 .001659 .001515 -.000027 -.000040 -.000076 |
|
As2 .65932 .24002 .62295 .000439 .001011 .001417 .000068 .000027 -.000050 |
|
O2 .4250 .4313 .2970 .001015 .003241 .002468 -.000382 .000172 .001258 |
|
O3 .3388 .2324 .3657 .000691 .004226 .003568 -.001011 .000027 -.001057 |
|
O4 .4128 .3940 .5635 .000950 .003992 .001100 .000423 -.000106 -.000982 |
|
O5 .6624 .2583 .4591 .001086 .002489 .001784 .000014 .000000 .000025 |
|
O6 .7029 .0956 .6740 .000820 .001348 .003959 .000519 .000504 .001107 |
|
O7 .7017 .3747 .7009 .000583 .002618 .004130 -.000451 .000199 -.001359 |
|
O8 .5726 .2339 .6523 .000612 .002230 .003372 -.000068 .000305 -.000126 |
|
Oh1 .4829 .2007 .4305 .001360 .004589 .004570 .001516 -.000544 -.001082 |
|
Ow1 .2383 .4115 .4725 .001108 .001944 .003250 .000041 .000491 .000025 |
|
Ow2 .5708 .0207 .8395 .001475 .010214 .011436 .001680 .001286 .002039 |
|
H1 .515 .230 .500 2.4 |
|
H2 .258 .358 .438 1.4 |
|
H3 .212 .358 .520 2.1 |
|
H4 .564 .110 .780 7.2 |
|
H5 .532 -.030 .820 5.6 |
|
|
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|
| |
|
Raite |
|
Pushcharovsky D Y, Pekov I V, Pluth J J, Smith J V, Ferraris G, Vinogradova S A, |
|
Arakcheeva A V, Soboleva S V, Semenov E I |
| |
Crystallography Reports 44 (1999) 565-574 |
|
Raite, manganonordite-(Ce), and ferronordite-(Ce) from the Lovozero massif: |
|
Crystal structures and mineralogical geochemistry |
|
Locality: Yubileinaya pegmatite, Karnasurt Mountain, Lovozero Massif, |
|
Kola Peninsula, Russia |
|
_database_code_amcsd 0012360 |
|
15.1 17.60 5.290 90 100.5 90 C2/m |
|
atom x y z occ Uiso |
|
Na1 .5 .2997 0 .019 |
|
Na2 .5 0 0 .040 |
|
Mn1 0 0 0 .013 |
|
Mn2 .5 .40289 .5 .017 |
|
Ti .5 .204 .5 .125 .025 |
|
Si1 .3121 .41406 .0569 .010 |
|
Si2 .3052 .32828 .5497 .011 |
|
O1 .4198 .4133 .118 .016 |
|
O2 .0882 .1816 .408 .021 |
|
O3 .25 .25 .5 .028 |
|
OH4 .0678 0 .361 .020 |
|
O5 .2718 .5 .006 .012 |
|
O6 .2295 .1328 .204 .013 |
|
O7 .2686 .3802 .294 .014 |
|
Wat8 .4018 0 .304 .042 |
|
Wat9 .0720 .3992 .271 .054 |
|
Wat10 .4176 .2096 .201 .062 |
|
|
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|
| |
|
Manganonordite-(Ce) |
| |
Pushcharovsky D Y, Pekov I V, Pluth J J, Smith J, Ferraris G, Vinogradova S A, |
|
Arakcheeva A V, Soboleva S V, Semenov E I |
| |
Crystallography Reports 44 (1999) 565-574 |
|
Raite, manganonordite-(Ce), and ferronordite-(Ce) from the Lovozero massif: |
|
Crystal structures and mineralogical geochemistry |
|
Locality: Lovozero Massif |
|
_database_code_amcsd 0012361 |
|
14.44 5.187 19.82 90 90 90 Pcca |
|
atom x y z occ Biso |
|
Na1 0 0 0 .983 .82 |
|
Ca1 0 0 0 .017 .82 |
|
Na2 .0697 .0093 .1714 .983 1.10 |
|
Ca2 .0697 .0093 .1714 .017 1.10 |
|
Sr .25 0 .02227 .981 .173 |
|
Ba .25 0 .02227 .019 .173 |
|
Ce .25 0 .31981 .52 .098 |
|
La .25 0 .31981 .43 .098 |
|
Nd .25 0 .31981 .05 .098 |
|
Mn .25 .5 .17012 .42 .18 |
|
Zn .25 .5 .17012 .24 .18 |
|
Mg .25 .5 .17012 .1 .18 |
|
Fe .25 .5 .17012 .23 .18 |
|
Si1 .09814 .4616 .06430 .02 |
|
Si2 .10170 .5424 .27472 .01 |
|
Si3 .11141 .5459 .91870 .01 |
|
O1 .9948 .3374 .0819 .18 |
|
O2 .1703 .2990 .1085 .30 |
|
O3 .1179 .3567 -.0147 .17 |
|
O4 .1026 .7653 .0675 .40 |
|
O5 0 .6441 .25 .40 |
|
O6 .1758 .7154 .2340 .24 |
|
O7 .1170 .6503 .3533 .24 |
|
O8 .1151 .2404 .2720 .48 |
|
O9 .1853 .2299 .4181 .37 |
|
|
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|
| |
|
Ferronordite-(Ce) |
| |
Pushcharovsky D Y, Pekov I V, Pluth J J, Smith J, Ferraris G, Vinogradova S A, |
|
Arakcheeva A V, Soboleva S V, Semenov E I |
| |
Crystallography Reports 44 (1999) 565-574 |
|
Raite, manganonordite-(Ce), and ferronordite-(Ce) from the Lovozero massif: |
|
Crystal structures and mineralogical geochemistry |
|
Locality: Lovozero Massif |
|
_database_code_amcsd 0012362 |
|
14.46 5.194 19.8740 90 90 90 Pcca |
|
atom x y z occ Biso |
|
Na1 0 0 0 .967 1.40 |
|
Ca1 0 0 0 .033 1.40 |
|
Na2 .0705 .0079 .1712 .967 1.55 |
|
Ca2 .0705 .0079 .1712 .033 1.55 |
|
Sr .25 0 .0226 .98 .87 |
|
Ba .25 0 .0226 .02 .87 |
|
Ce .25 0 .3199 .51 .57 |
|
La .25 0 .3199 .42 .57 |
|
Nd .25 0 .3199 .04 .57 |
|
Pr .25 0 .3199 .03 .57 |
|
Fe .25 .5 .1700 .42 .68 |
|
Mn .25 .5 .1700 .26 .68 |
|
Zn .25 .5 .1700 .22 .68 |
|
Mg .25 .5 .1700 .1 .68 |
|
Si1 .0983 .4623 .0643 .48 |
|
Si2 .1017 .5412 .2749 .48 |
|
Si3 .1116 .5456 -.0813 .48 |
|
O1 .9958 .3361 .0822 .74 |
|
O2 .1705 .2995 .1086 .91 |
|
O3 .1179 .3565 -.0147 .78 |
|
O4 .1024 .7672 .0674 .92 |
|
O5 0 .642 .25 .71 |
|
O6 .1768 .7139 .2338 .83 |
|
O7 .1171 .6500 .3534 .72 |
|
O8 .1157 .2395 .2720 1.07 |
|
O9 .1854 .2275 .4180 .95 |
|
|
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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 |
|
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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|
| |
|
Geminite |
|
Prencipe M, Pushcharovsky D Y, Sarp H, Ferraris G |
| |
Moscow University Geology Bulletin 51 (1996) 51-58 |
|
Comparative crystal chemistry of geminite Cu[AsO3OH]H2O and related minerals |
|
Locality: Salsigne mine, Carrassonne, Aude, France |
|
_database_code_amcsd 0014670 |
|
6.433 8.093 15.764 86.65 84.35 84.47 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) |
|
Asl .4095 .4401 .3974 .011 .011 .010 .011 .000 -.001 -.002 |
|
As2 .3617 .3611 .0885 .011 .011 .011 .010 .000 -.001 -.001 |
|
As3 .1097 .1495 .5923 .011 .011 .012 .010 .000 -.002 -.002 |
|
As4 .1453 .0294 .8957 .009 .010 .008 .010 .000 -.001 -.002 |
|
Cul .1357 .6379 .9589 .013 .012 .011 .016 -.001 -.002 .001 |
|
Cu2 .3876 .8537 .4533 .014 .013 .014 .015 -.002 -.002 .000 |
|
Cu3 -.1134 .4060 .4398 .014 .014 .013 .014 -.001 -.001 -.003 |
|
Cu4 .6425 .0888 -.0656 .011 .011 .011 .012 -.001 -.002 -.001 |
|
O1 .4753 .6215 .3549 .020 .021 .016 .023 -.004 -.001 .003 |
|
O2 .5936 -.6560 .4552 .014 .019 .013 .012 -.001 -.005 .000 |
|
O3 .1748 .4463 .4553 .018 .018 .013 .021 .001 -.004 -.005 |
|
O4 .3988 .4782 .1681 .016 .019 .017 .014 .003 -.006 -.005 |
|
O5 .5783 .3255 .0218 .012 .012 .012 .013 -.005 .004 .000 |
|
O6 .1565 .4292 .0323 .014 .013 .018 .010 .001 -.001 .000 |
|
O7 -.0858 .1825 .5311 .013 .017 .013 .010 -.001 -.004 -.002 |
|
O8 .3333 .0871 .5359 .019 .016 .015 .025 .003 -.006 -.005 |
|
O9 .0516 .0186 .6767 .018 .016 .011 .027 -.004 -.001 -.001 |
|
O10 .1023 -.1689 .8770 .011 .010 .008 .014 -.002 .002 -.002 |
|
O11 -.0721 .1399 .9383 .014 .013 .014 .014 .001 .003 -.005 |
|
O12 .3447 .0458 .9543 .008 .011 .003 .010 .003 -.001 .000 |
|
OH1 .4021 .3126 .3140 .018 .023 .021 .012 .001 -.003 -.008 |
|
OH2 .2928 .1764 .1377 .016 .022 .004 .021 .001 -.003 -.001 |
|
OH3 .8507 -.3349 .3630 .013 .015 .006 .019 .001 -.001 -.004 |
|
OH4 .2218 .1245 .7998 .019 .019 .019 .018 -.006 .001 .000 |
|
Wat1 .1806 .4945 .8169 .027 .029 .027 .025 .001 .001 -.002 |
|
Wat2 .3708 .9795 .3388 .016 .020 .014 .013 -.001 .002 -.002 |
|
Wat3 -.0630 .3149 .3247 .020 .026 .022 .013 .000 -.002 -.006 |
|
Wat4 .6411 .1949 -.1788 .016 .017 .015 .018 -.005 .001 -.004 |
|
|
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| |
|
Ferrocarpholite |
|
Ferraris G, Ivaldi G, Goffe B |
| |
Neues Jahrbuch fur Mineralogie, Monatshefte 1992 (1992) 337-347 |
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Structural study of a magnesian ferrocarpholite: Are carpholites monoclinic? |
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Locality: Mascate nappes, Ruwi, Oman |
|
_database_code_amcsd 0014864 |
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13.797 20.20 5.116 90 90 90 *Ccca |
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0 -.25 -.25 |
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atom x y z occ Biso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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Fe 0 .87434 .75 .76 .48 .0059 .0057 .0066 0 .0010 0 |
|
Mg 0 .87434 .75 .24 .48 .0059 .0057 .0066 0 .0010 0 |
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Al1 .19103 .75 .75 .36 .0047 .0043 .0047 0 0 .0009 |
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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 |
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Oh2 .06806 .96633 .9281 .54 .0055 .0080 .0068 .0008 .0015 -.0002 |
|
H1 -.092 .793 .471 2.7 |
|
H2 .118 .967 .897 1.7 |
|
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|
| |
|
Kapitsaite-(Y) |
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Sokolova E V, Ferraris G, Ivaldi G, Pautov L A, Khvorov P V |
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Neues Jahrbuch fur Mineralogie, Monatshefte 2000 (2000) 74-84 |
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Crystal structure of kapitsaite-(Y), a new borosilicate isotypic with |
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hyalotekite - Crystal chemistry of the related isomorphous series |
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Locality: Dara-i-Pioz glacier, Alaiskii mountain range, Tien-Shan, |
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Garmskii district, Northern Tajikistan |
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_database_code_amcsd 0014904 |
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11.181 10.850 10.252 90.64 90.05 89.97 I-1 |
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atom x y z occ Uiso |
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Ba1 .179 .181 .005 .33 .019 |
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Ba1A .2014 .2059 .0132 .67 .015 |
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Ba2 .8023 .2020 .0117 .84 .021 |
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PbBa2A .830 .170 .005 .1 .001 |
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KBa2A .830 .170 .005 .06 .001 |
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YM .9999 .0004 .2272 .5 .017 |
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CaM .9999 .0004 .2272 .33 .017 |
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GdM .9999 .0004 .2272 .04 .017 |
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DyM .9999 .0004 .2272 .04 .017 |
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SmM .9999 .0004 .2272 .03 .017 |
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NdM .9999 .0004 .2272 .03 .017 |
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ErM .9999 .0004 .2272 .03 .017 |
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SiT .320 .500 -.002 .15 .019 |
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BT .320 .500 -.002 .85 .019 |
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B .500 .345 .033 .006 |
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Si1 .1969 .5250 .2411 .012 |
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Si2 .8033 .5259 .2402 .011 |
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Si3 .0008 .3199 .2637 .015 |
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Si4 -.0002 .7217 .2791 .013 |
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O1 .879 .638 .302 .026 |
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O2 .882 .400 .233 .023 |
|
O3 .119 .399 .228 .022 |
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O4 .120 .638 .303 .025 |
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O5 .239 .569 .094 .015 |
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O6 .760 .567 .093 .014 |
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O7 .608 .408 .077 .018 |
|
O8 .392 .408 .075 .010 |
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O9 .502 .216 .083 .016 |
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O10 .501 .666 .113 .010 |
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O11 -.001 .786 .143 .020 |
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O12 .999 .202 .171 .006 |
|
O13 .305 .506 .339 .019 |
|
O14 .698 .510 .340 .019 |
|
F 0 0 0 .015 |
|
|
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| |
|
Natrite |
|
Zubkova N V, Pushcharovsky D Y, Ivaldi G, Ferraris G, Pekov I V, Chukanov N V |
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Neues Jahrbuch fur Mineralogie, Monatshefte 2002 (2002) 85-96 |
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Crystal structure of natrite, gamma-Na2CO3 |
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Locality: Mt Koashva, Khibiny alkaline massif, Kola Peninsula, Russia |
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_database_code_amcsd 0014917 |
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8.905 5.237 6.045 90 101.32 90 C2/m |
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atom x y z Biso |
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Na1 0 0 0 2.27 |
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Na2 0 0 .5 2.46 |
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Na3 .17047 .5 .7478 3.22 |
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C .1645 .5 .2497 1.85 |
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O1 .1023 .2944 .2859 4.58 |
|
O2 .2894 .5 .1781 1.81 |
|
|
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|
| |
|
Tsepinite-Ca |
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Pekov I V, Chukanov N V, Ferraris G, Gula A, Pushcharovsky D Y, Zadov A E |
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Neues Jahrbuch fur Mineralogie, Monatshefte 2003 (2003) 461-480 |
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Tsepinite-Ca,(Ca,K,Na,[])2(Ti,Nb)2(Si4O12)(OH,O)2*4H2O, a new mineral |
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of the labuntsovite group from the Khibiny alkaline massif, Kola peninsula |
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- novel disordered sites in the vuoriyarvite-type structure |
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Locality: Lovchorrite mine, Hackman Valley, Yukspor Mountian, Khibiny massif, |
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Kola Peninsula, Russia |
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_database_code_amcsd 0014929 |
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14.484 14.191 7.907 90 117.26 90 C2/m |
|
atom x y z occ Uiso |
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NaA .4134 .7401 -.000 .175 .049 |
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KA .4134 .7401 -.000 .1388 .049 |
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WatA .4134 .7401 -.000 .0437 .049 |
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BaA' .5 .657 0 .0875 .23 |
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WatA' .5 .657 0 .9125 .23 |
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CaB .432 0 .700 .13 .15 |
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SrB .432 0 .700 .10 .15 |
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WatB .432 0 .700 .65 .15 |
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BaB'1 .5 .829 0 .0158 .12 |
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WatB'1 .5 .829 0 .3175 .12 |
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BaB'2 .462 .907 .851 .0079 .02 |
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WatB'2 .462 .907 .851 .1587 .02 |
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BaB'3 .462 .849 .847 .0079 .10 |
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WatB'3 .462 .849 .847 .1587 .10 |
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SrC .086 0 .330 .07 .10 |
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WatC .086 0 .330 .93 .10 |
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CaC' .251 0 .501 .21 .015 |
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CaD 0 0 .5 .425 .024 |
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MnD 0 0 .5 .025 .024 |
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FeD 0 0 .5 .005 .024 |
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ZnD 0 0 .5 .015 .024 |
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TiM1 0 .7583 .5 .8 .027 |
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NbM1 0 .7583 .5 .2 .027 |
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TiM2 .750 .750 .5 .8 .033 |
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NbM2 .750 .750 .5 .2 .033 |
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Si1 .2004 .1114 .7911 .0174 |
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Si2 .6887 .8894 .7648 .0171 |
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O1 .9001 .7605 .602 .39 .023 |
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OH1 .9001 .7605 .602 .61 .023 |
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O2 .9194 .8626 .326 .040 |
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O3 .2482 .8605 .342 .037 |
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O4 .2694 .8334 .709 .037 |
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O5 .4190 .8331 .308 .044 |
|
O6 .340 0 .254 .049 |
|
O7 .2418 .8689 .014 .037 |
|
O8 .215 0 .762 .045 |
|
|
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|
| |
|
Potassicarfvedsonite |
| |
Pekov I V, Chukanov N V, Lebedeva Y S, Pushcharovsky D Y, Ferraris G, Gula A, |
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Zadov A E, Novakova A A, Petersen O V |
| |
Neues Jahrbuch fur Mineralogie, Monatshefte 2004 (2004) 555-574 |
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Potassicarfvedsonite, KNa2Fe2+4Fe3+Si8O22(OH)2,a K-dominant amphibole of the |
|
arfvedsonite series from agpaitic pegmatites - Mineral data, structure |
|
refinement and disorder in the A site |
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Locality: Ilimaussaq, Greenland |
|
_database_code_amcsd 0014932 |
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10.002 18.054 5.319 90 103.90 90 C2/m |
|
atom x y z Uiso occ |
|
KA'm .013 .5 .039 .038 .342 |
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NaA"m .067 .5 .121 .021 .054 |
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NaA2 0 .472 0 .034 .054 |
|
Fe2+M1 0 .09102 .5 .00873 .70 |
|
Fe3+M1 0 .09102 .5 .00873 .20 |
|
MnM1 0 .09102 .5 .00873 .10 |
|
Fe2+M2 0 .18388 0 .00721 .58 |
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Fe3+M2 0 .18388 0 .00721 .39 |
|
Ti4+M2 0 .18388 0 .00721 .03 |
|
Fe2+M3 0 0 0 .00782 .63 |
|
LiM3 0 0 0 .00782 .28 |
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Fe3+M3 0 0 0 .00782 .09 |
|
NaM4 0 .27795 .5 .0165 |
|
Si1 .27470 .08610 .29088 .00669 |
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Si2 .28655 .17085 .79998 .00683 |
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O1 .10992 .09152 .2078 .0096 |
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O2 .12016 .17285 .7336 .0102 |
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O3 .1084 0 .7081 .0124 .8 |
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F3 .1084 0 .7081 .0124 .2 |
|
O4 .3643 .24753 .7991 .0130 |
|
O5 .34497 .12684 .0802 .0107 |
|
O6 .3374 .11819 .5814 .0115 |
|
O7 .3271 0 .2968 .0131 |
|
H .223 0 .771 .07 .8 |
|
|
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|
| |
|
Wakefieldite-(Y) |
|
Cadoni M, Ciriotti M E, Ferraris G |
| |
Rendiconti Lincei Scienze Fisiche e Naturali 22 (2011) 307-314 |
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Wakefieldite-(Y) from Montaldo di Mondovi (Italy): new data and crystal structure |
|
Locality: Montaldo di Mondovi, Italy |
|
_database_code_amcsd 0018527 |
|
7.2591 7.2591 6.4255 90 90 90 *I4_1/amd |
|
0 -.25 .125 |
|
atom x y z occ Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
YA 0 .75 .125 .40 .010 .01101 .01101 .00728 0 0 0 |
|
NdA 0 .75 .125 .15 .010 .01101 .01101 .00728 0 0 0 |
|
CeA 0 .75 .125 .15 .010 .01101 .01101 .00728 0 0 0 |
|
CaA 0 .75 .125 .15 .010 .01101 .01101 .00728 0 0 0 |
|
ThA 0 .75 .125 .15 .010 .01101 .01101 .00728 0 0 0 |
|
VT 0 .25 .375 .92 .009 .01044 .01044 .00539 0 0 0 |
|
AsT 0 .25 .375 .08 .009 .01044 .01044 .00539 0 0 0 |
|
O 0 .4312 .2048 .019 .02391 .01591 .01607 0 0 .00179 |
|
|
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|
| |
|
Newberyite |
|
Bartl H, Catti M, Joswig W, Ferraris G |
| |
Tschermaks Mineralogische und Petrographische Mitteilungen 32 (1983) 187-194 |
|
Investigation of the crystal structure of newberyite, MgHPO4*3H2O, by single |
|
crystal neutron diffraction |
|
Locality: synthetic |
|
_database_code_amcsd 0015697 |
|
10.203 10.678 10.015 90 90 90 Pbca |
|
atom x y z U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
P -.0091 .1328 .1536 .0061 .0097 .0089 .0001 .0006 .0001 |
|
Mg .2972 .2468 .0862 .0059 .0101 .0083 -.0004 -.0002 .0016 |
|
O1 -.0881 .1995 .2575 .0142 .0184 .0135 .0026 .0044 -.0046 |
|
O2 -.0517 .1615 .0100 .0108 .0168 .0094 .0038 -.0011 -.0008 |
|
O3 .1386 .1533 .1678 .0067 .0172 .0117 -.0028 -.0014 .0026 |
|
O4 -.0337 -.0129 .1781 .0153 .0105 .0177 -.0016 .0057 .0000 |
|
Ow1 .1670 .3131 -.0616 .0130 .0310 .0142 -.0036 -.0033 .0061 |
|
Ow2 .2495 .4131 .1895 .0160 .0128 .0237 .0002 .0067 -.0025 |
|
Ow3 .3540 .0926 -.0327 .0350 .0151 .0195 -.0003 .0043 -.0040 |
|
H1 .1779 .3193 -.1573 .0407 .0371 .0215 -.0018 .0010 .0024 |
|
H2 .0799 .2788 -.0497 .0199 .0578 .0404 -.0097 -.0033 .0079 |
|
H3 .2913 .4935 .1766 .0293 .0234 .0343 -.0052 .0038 -.0002 |
|
H4 .1663 .4306 .2310 .0227 .0290 .0362 .0027 .0085 -.0020 |
|
H5 .3522 .1069 -.1252 .0769 .0425 .0290 .0042 .0052 -.0038 |
|
H6 .3461 .0042 -.0203 .0645 .0248 .0487 -.0010 .0031 .0021 |
|
H7 -.0026 -.0700 .1052 .0262 .0190 .0289 -.0010 .0045 -.0011 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
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