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Cahnite |
 |
Prewitt C T, Buerger M J |
 |
American Mineralogist 46 (1961) 1077-1085 |
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The crystal structure of cahnite, Ca2BAsO4(OH)4 |
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_database_code_amcsd 0000097 |
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7.11 7.11 6.20 90 90 90 I-4 |
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atom x y z |
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As 0 0 0 |
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B 0 .5 .25 |
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Ca1 0 0 .5 |
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Ca2 0 .5 .75 |
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O1 .178 .054 .167 |
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O2 .160 .444 .114 |
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Jadeite |
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Prewitt C T, Burnham C W |
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American Mineralogist 51 (1966) 956-975 |
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The crystal structure of jadeite, NaAlSi2O6 |
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_database_code_amcsd 0000147 |
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9.418 8.562 5.219 90 107.58 90 C2/c |
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atom x y z B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
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Na 0 .3009 1/4 .0035 .0026 .0074 0 -.0002 0 |
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Al 0 .0940 3/4 .0013 .0015 .0035 0 .0005 0 |
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Si .2906 .0934 .2277 .0011 .0017 .0036 .0000 .0006 -.0001 |
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O1 .1090 .0763 .1275 .0004 .0020 .0032 -.0004 .0000 -.0007 |
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O2 .3608 .2630 .2929 .0010 .0020 .0047 -.0004 .0000 .0002 |
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O3 .3533 .0070 .0058 .0013 .0022 .0041 -.0003 .0009 .0000 |
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Forsterite |
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Brown G E, Prewitt C T |
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American Mineralogist 58 (1973) 577-587 |
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High-temperature crystal chemistry of hortonolite |
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sample #12018 at T = 24 C |
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Note: variety hortonolite |
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_database_code_amcsd 0000323 |
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4.771 10.274 6.011 90 90 90 Pbnm |
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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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Si .4270 .0946 .25 .0021 .0008 .0028 .0001 0 0 |
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Mg1 0 0 0 .814 .0027 .0012 .0027 0 -.0004 -.0004 |
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Fe1 0 0 0 .186 .0027 .0012 .0027 0 -.0004 -.0004 |
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Mg2 .9888 .2778 .25 .826 .0044 .0007 .0030 .0001 0 0 |
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Fe2 .9888 .2778 .25 .164 .0044 .0007 .0030 .0001 0 0 |
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Ca2 .9888 .2778 .25 .010 .0044 .0007 .0030 .0001 0 0 |
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O1 .7661 .0918 .25 .0029 .0014 .0038 .0002 0 0 |
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O2 .2194 .4482 .25 .0041 .0010 .0040 0 0 0 |
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O3 .2795 .1634 .0336 .0046 .0014 .0040 .0001 -.0002 .0005 |
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Forsterite |
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Brown G E, Prewitt C T |
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American Mineralogist 58 (1973) 577-587 |
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High-temperature crystal chemistry of hortonolite |
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sample #OG2B at T = 24 C |
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Note: variety hortonolite |
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_database_code_amcsd 0000324 |
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4.775 10.28 6.016 90 90 90 Pbnm |
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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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Si .4275 .0950 .25 .0019 .0008 .0023 .0001 0 0 |
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Mg1 0 0 0 .708 .0025 .0013 .0022 .0001 -.0002 -.00005 |
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Fe1 0 0 0 .292 .0025 .0013 .0022 .0001 -.0002 -.00005 |
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Mg2 .9880 .2782 .25 .712 .0045 .0009 .0026 .0002 0 0 |
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Fe2 .9880 .2782 .25 .288 .0045 .0009 .0026 .0002 0 0 |
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O1 .7666 .0919 .25 .0030 .0016 .0034 .0003 0 0 |
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O2 .2179 .4489 .25 .0049 .0010 .0033 -.0004 0 0 |
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O3 .2806 .1638 .0340 .0041 .0016 .0031 .0001 -.0001 .00060 |
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Forsterite |
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Brown G E, Prewitt C T |
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American Mineralogist 58 (1973) 577-587 |
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High-temperature crystal chemistry of hortonolite |
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sample #12052 at T = 24 C |
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Note: variety hortonolite |
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_database_code_amcsd 0000325 |
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4.785 10.298 6.028 90 90 90 Pbnm |
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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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Si .4276 .0952 .25 .0027 .0005 .0029 .0001 0 0 |
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Mg1 0 0 0 .675 .0036 .0009 .0026 0 -.0004 -.0004 |
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Fe1 0 0 0 .325 .0036 .0009 .0026 0 -.0004 -.0004 |
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Mg2 .9877 .2783 .25 .705 .0053 .0003 .0028 .0001 0 0 |
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Fe2 .9877 .2783 .25 .285 .0053 .0003 .0028 .0001 0 0 |
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Ca2 .9877 .2783 .25 .010 .0053 .0003 .0028 .0001 0 0 |
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O1 .7659 .0920 .25 .0036 .0009 .0041 .0001 0 0 |
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O2 .2181 .4493 .25 .0057 .0005 .0036 .0002 0 0 |
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O3 .2809 .1637 .0340 .0054 .0011 .0046 .0003 -.0001 .0006 |
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Forsterite |
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Brown G E, Prewitt C T |
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American Mineralogist 58 (1973) 577-587 |
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High-temperature crystal chemistry of hortonolite |
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sample #12052 T = 375 C |
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Note: variety hortonolite |
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_database_code_amcsd 0000326 |
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4.795 10.337 6.045 90 90 90 Pbnm |
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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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Si .4279 .0952 .25 .0052 .0012 .0050 .0001 0 0 |
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Mg1 0 0 0 .677 .0084 .0025 .0053 -.0001 -.0010 -.0010 |
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Fe1 0 0 0 .323 .0084 .0025 .0053 -.0001 -.0010 -.0010 |
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Mg2 .9886 .2788 .25 .703 .0112 .0013 .0060 .0001 0 0 |
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Fe2 .9886 .2788 .25 .287 .0112 .0013 .0060 .0001 0 0 |
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Ca2 .9886 .2788 .25 .010 .0112 .0013 .0060 .0001 0 0 |
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O1 .7654 .0919 .25 .0048 .0027 .0064 .0006 0 0 |
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O2 .2177 .4496 .25 .0111 .0012 .0070 -.0003 0 0 |
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O3 .2816 .1636 .0348 .0102 .0024 .0064 .0002 -.0005 .0011 |
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| |
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Forsterite |
|
Brown G E, Prewitt C T |
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American Mineralogist 58 (1973) 577-587 |
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High-temperature crystal chemistry of hortonolite |
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sample #12052 at T = 710 C |
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Note: variety hortonolite |
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_database_code_amcsd 0000327 |
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4.805 10.366 6.068 90 90 90 Pbnm |
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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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Si .4274 .0950 .25 .0069 .0024 .0081 .0001 0 0 |
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Mg1 0 0 0 .670 .0111 .0045 .0093 -.0002 -.0015 -.0017 |
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Fe1 0 0 0 .330 .0111 .0045 .0093 -.0002 -.0015 -.0017 |
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Mg2 .9892 .2792 .25 .710 .0146 .0027 .0103 .0001 0 0 |
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Fe2 .9892 .2792 .25 .280 .0146 .0027 .0103 .0001 0 0 |
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Ca2 .9892 .2792 .25 .010 .0146 .0027 .0103 .0001 0 0 |
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O1 .7650 .0925 .25 .0074 .0036 .0124 .0009 0 0 |
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O2 .2169 .4507 .25 .0119 .0032 .0101 -.0001 0 0 |
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O3 .2829 .1636 .0357 .0131 .0044 .0108 .0005 -.0002 .0017 |
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Aegirine |
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Cameron M, Sueno S, Prewitt C T, Papike J J |
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American Mineralogist 58 (1973) 594-618 |
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High-temperature crystal chemistry of acmite, diopside, hedenbergite, jadeite, |
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spodumene, and ureyite |
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T = 24 C |
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pyroxene |
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_database_code_amcsd 0000336 |
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9.658 8.795 5.294 90 107.42 90 C2/c |
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atom x y z B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
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Si .2905 .0894 .2351 .00050 .00073 .00385 -.00008 -.00029 -.00001 |
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Fe1 0 .8989 1/4 .00082 .00086 .00457 0 -.00019 0 |
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Na2 0 .2999 1/4 .00339 .00189 .00829 0 -.00119 0 |
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O1 .1141 .0784 .1380 .00058 .00124 .00464 -.00014 -.00053 .00012 |
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O2 .3582 .2558 .3001 .00133 .00085 .00748 -.00053 .00016 .00000 |
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O3 .3518 .0079 .0118 .00107 .00190 .00512 .00017 .00001 -.00085 |
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| Download AMC data (View Text File)
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| |
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Aegirine |
|
Cameron M, Sueno S, Prewitt C T, Papike J J |
|
American Mineralogist 58 (1973) 594-618 |
|
High-temperature crystal chemistry of acmite, diopside, hedenbergite, jadeite, |
|
spodumene, and ureyite |
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T = 400 C |
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pyroxene |
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_database_code_amcsd 0000337 |
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9.677 8.829 5.298 90 107.33 90 C2/c |
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atom x y z B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
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Si .2904 .0891 .2338 .00163 .00282 .00629 -.00025 .00087 -.00011 |
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Fe1 0 .8979 1/4 .00194 .00285 .00735 0 .00079 0 |
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Na2 0 .3000 1/4 .00800 .00577 .01633 0 -.00092 0 |
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O1 .1141 .0778 .1368 .00169 .00414 .00826 -.00038 .00065 .00072 |
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O2 .3586 .2545 .2989 .00368 .00362 .01559 -.00132 .00235 -.00052 |
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O3 .3514 .0076 .0112 .00232 .00528 .00954 -.00019 .00121 -.00200 |
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| Download AMC data (View Text File)
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| |
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Aegirine |
|
Cameron M, Sueno S, Prewitt C T, Papike J J |
|
American Mineralogist 58 (1973) 594-618 |
|
High-temperature crystal chemistry of acmite, diopside, hedenbergite, jadeite, |
|
spodumene, and ureyite |
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T = 600 C |
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pyroxene |
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_database_code_amcsd 0000338 |
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9.699 8.855 5.307 90 107.32 90 C2/c |
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atom x y z B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
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Si .2902 .0889 .2332 .00238 .00364 .00760 -.00031 .00122 -.00040 |
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Fe1 0 .8974 1/4 .00278 .00375 .00922 0 .00124 0 |
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Na2 0 .3001 1/4 .01073 .00762 .02049 0 -.00203 0 |
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O1 .1142 .0775 .1364 .00241 .00541 .01021 -.00021 .00100 .00067 |
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O2 .3587 .2537 .2975 .00518 .00435 .01936 -.00177 .00299 -.00056 |
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O3 .3511 .0074 .0098 .00336 .00698 .01075 .00012 .00141 -.00240 |
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| Download AMC data (View Text File)
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Aegirine |
|
Cameron M, Sueno S, Prewitt C T, Papike J J |
|
American Mineralogist 58 (1973) 594-618 |
|
High-temperature crystal chemistry of acmite, diopside, hedenbergite, jadeite, |
|
spodumene, and ureyite |
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T = 800 C |
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pyroxene |
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_database_code_amcsd 0000339 |
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9.711 8.876 5.312 90 107.29 90 C2/c |
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atom x y z B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
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Si .2902 .0888 .2327 .00272 .00436 .01020 -.49000 .00147 -.28000 |
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Fe1 0 .8969 1/4 .00331 .00457 .01195 0 .00122 0 |
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Na2 0 .3002 1/4 .01312 .00858 .02591 0 -.00144 0 |
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O1 .1146 .0771 .1356 .00275 .00641 .01382 -.40000 .00111 .89000 |
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O2 .3588 .2532 .2967 .00590 .00510 .02409 -.00212 .00354 -.00111 |
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O3 .3507 .0070 .0093 .00420 .00810 .01416 -.15000 .00227 -.00284 |
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| Download AMC data (View Text File)
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|
| |
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Diopside |
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Cameron M, Sueno S, Prewitt C T, Papike J J |
|
American Mineralogist 58 (1973) 594-618 |
|
High-temperature crystal chemistry of acmite, diopside, hedenbergite, jadeite, |
|
spodumene, and ureyite |
|
T = 24 C |
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pyroxene |
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_database_code_amcsd 0000340 |
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9.745 8.899 5.251 90 105.63 90 C2/c |
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atom x y z B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
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Si .2862 .0933 .2293 .00055 .00071 .00256 -.00003 .00025 -.00010 |
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Mg1 0 .9082 1/4 .00075 .00075 .00246 0 .00009 0 |
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Ca2 0 .3015 1/4 .00180 .00115 .00424 0 -.00033 0 |
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O1 .1156 .0873 .1422 .00061 .00125 .00355 .00006 .00011 .00017 |
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O2 .3611 .25 .3180 .00151 .00095 .00497 -.00055 .00029 -.00009 |
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O3 .3505 .0176 .9953 .00092 .00153 .00341 .00000 .00052 -.00069 |
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| Download AMC data (View Text File)
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Diopside |
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Cameron M, Sueno S, Prewitt C T, Papike J J |
|
American Mineralogist 58 (1973) 594-618 |
|
High-temperature crystal chemistry of acmite, diopside, hedenbergite, jadeite, |
|
spodumene, and ureyite |
|
T = 400 C |
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pyroxene |
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_database_code_amcsd 0000341 |
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9.776 8.979 5.267 90 105.94 90 C2/c |
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atom x y z B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
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Si .2862 .0929 .2294 .00194 .00219 .00911 -.00014 .00066 -.00022 |
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Mg1 0 .9072 1/4 .00285 .00270 .00880 0 .00065 0 |
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Ca2 0 .3008 1/4 .00491 .00291 .01229 0 -.00053 0 |
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O1 .1160 .0868 .1424 .00209 .00355 .01161 .00003 .00069 .00042 |
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O2 .3611 .2486 .3163 .00465 .00302 .01386 -.00117 .00136 -.00085 |
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O3 .3501 .0165 .9961 .00285 .00411 .01314 -.00008 .00184 -.00180 |
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| Download AMC data (View Text File)
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|
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Diopside |
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Cameron M, Sueno S, Prewitt C T, Papike J J |
|
American Mineralogist 58 (1973) 594-618 |
|
High-temperature crystal chemistry of acmite, diopside, hedenbergite, jadeite, |
|
spodumene, and ureyite |
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T = 700 C |
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pyroxene |
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_database_code_amcsd 0000342 |
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9.799 9.029 5.274 90 106 90 C2/c |
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atom x y z B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
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Si .2861 .0925 .2294 .00256 .00349 .01313 -.00032 .00173 -.00032 |
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Mg1 0 .9069 1/4 .00367 .00454 .01361 0 .00167 0 |
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Ca2 0 .3005 1/4 .00726 .00468 .01834 0 -.00034 0 |
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O1 .1164 .0864 .1423 .00286 .00559 .01701 -.00003 .00212 .00008 |
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O2 .3604 .2477 .3149 .00632 .00452 .02049 -.00183 .00257 -.00089 |
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O3 .3495 .0157 .9971 .00402 .00641 .01674 -.00016 .00319 -.00291 |
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| Download AMC data (View Text File)
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|
| |
|
Diopside |
|
Cameron M, Sueno S, Prewitt C T, Papike J J |
|
American Mineralogist 58 (1973) 594-618 |
|
High-temperature crystal chemistry of acmite, diopside, hedenbergite, jadeite, |
|
spodumene, and ureyite |
|
T = 850 C |
|
pyroxene |
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_database_code_amcsd 0000343 |
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9.806 9.05 5.28 90 106 90 C2/c |
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atom x y z B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
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Si .2861 .0925 .2293 .00313 .00393 .01076 -.00030 .00150 -.00054 |
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Mg1 0 .9066 1/4 .00472 .00521 .01249 0 .00182 0 |
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Ca2 0 .3003 1/4 .00868 .00521 .01765 0 -.00054 0 |
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O1 .1161 .0863 .1418 .00325 .00643 .01609 -.00001 .00167 .00043 |
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O2 .3607 .2468 .3144 .00782 .00512 .02066 -.00225 .00257 -.00080 |
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O3 .3492 .0151 .9976 .00467 .00745 .01495 .00004 .00274 -.00351 |
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| Download AMC data (View Text File)
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|
| |
|
Diopside |
|
Cameron M, Sueno S, Prewitt C T, Papike J J |
|
American Mineralogist 58 (1973) 594-618 |
|
High-temperature crystal chemistry of acmite, diopside, hedenbergite, jadeite, |
|
spodumene, and ureyite |
|
T = 1000 C |
|
pyroxene |
|
_database_code_amcsd 0000344 |
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9.822 9.081 5.285 90 105.98 90 C2/c |
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atom x y z B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
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Si .2859 .0924 .2292 .00337 .00464 .01349 -.00030 .00184 -.00039 |
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Mg1 0 .9063 1/4 .00551 .00613 .01529 0 .00190 0 |
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Ca2 0 .3001 1/4 .01028 .00628 .02088 0 -.00104 0 |
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O1 .1164 .0864 .1423 .00387 .00740 .01888 -.00007 .00176 .00020 |
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O2 .3607 .2464 .3143 .00858 .00613 .02521 -.00241 .00278 -.00172 |
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O3 .3487 .0146 -.0024 .00527 .00837 .01751 .00029 .00325 -.00376 |
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| Download AMC data (View Text File)
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|
| |
|
Hedenbergite |
|
Cameron M, Sueno S, Prewitt C T, Papike J J |
|
American Mineralogist 58 (1973) 594-618 |
|
High-temperature crystal chemistry of acmite, diopside, hedenbergite, jadeite, |
|
spodumene, and ureyite |
|
T = 24 C |
|
pyroxene |
|
_database_code_amcsd 0000345 |
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9.845 9.024 5.245 90 104.74 90 C2/c |
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atom x y z B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
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Si .2878 .0924 .2326 .00111 .00116 .00359 -.00004 .00053 -.00022 |
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Fe1 0 .9075 1/4 .00127 .00119 .00439 0 .00051 0 |
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Ca2 0 .3003 1/4 .00215 .00171 .00532 0 .00006 0 |
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O1 .1197 .0904 .1525 .00120 .00222 .00550 .00017 .00044 -.00007 |
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O2 .3627 .2461 .3228 .00251 .00198 .00732 -.00065 .00086 -.00040 |
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O3 .3502 .0198 .9932 .00165 .00246 .00582 -.00014 .00104 -.00112 |
|
|
| Download AMC data (View Text File)
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|
| |
|
Hedenbergite |
|
Cameron M, Sueno S, Prewitt C T, Papike J J |
|
American Mineralogist 58 (1973) 594-618 |
|
High-temperature crystal chemistry of acmite, diopside, hedenbergite, jadeite, |
|
spodumene, and ureyite |
|
T = 400 C |
|
pyroxene |
|
_database_code_amcsd 0000346 |
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9.87 9.077 5.258 90 105.01 90 C2/c |
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atom x y z B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
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Si .2875 .0921 .2329 .00205 .00236 .00677 -.00016 .00101 -.00021 |
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Fe1 0 .9064 1/4 .00262 .00279 .00853 0 .00076 0 |
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Ca2 0 .2993 1/4 .00468 .00339 .01085 0 -.00053 0 |
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O1 .1195 .0898 .1519 .00222 .00388 .01084 .00020 .00095 .00015 |
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O2 .3619 .2449 .3211 .00474 .00322 .01485 -.00126 .00179 -.00078 |
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O3 .3497 .0180 .9949 .00292 .00467 .00986 -.00000 .00161 -.00226 |
|
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| Download AMC data (View Text File)
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|
| |
|
Hedenbergite |
|
Cameron M, Sueno S, Prewitt C T, Papike J J |
|
American Mineralogist 58 (1973) 594-618 |
|
High-temperature crystal chemistry of acmite, diopside, hedenbergite, jadeite, |
|
spodumene, and ureyite |
|
T = 600 C |
|
pyroxene |
|
_database_code_amcsd 0000347 |
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9.884 9.11 5.264 90 105.11 90 C2/c |
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atom x y z B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
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Si .2875 .0918 .2329 .00264 .00315 .00843 -.00017 .00132 -.00027 |
|
Fe1 0 .9057 1/4 .00362 .00384 .01068 0 .00110 0 |
|
Ca2 0 .2990 1/4 .00645 .00440 .01377 0 -.00051 0 |
|
O1 .1194 .0894 .1514 .00285 .00522 .01290 -.00003 .00110 .00043 |
|
O2 .3620 .2444 .3200 .00628 .00417 .01778 -.00167 .00223 -.00120 |
|
O3 .3494 .0172 .9969 .00402 .00585 .01177 -.00010 .00224 -.00263 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Hedenbergite |
|
Cameron M, Sueno S, Prewitt C T, Papike J J |
|
American Mineralogist 58 (1973) 594-618 |
|
High-temperature crystal chemistry of acmite, diopside, hedenbergite, jadeite, |
|
spodumene, and ureyite |
|
T = 800 C |
|
pyroxene |
|
_database_code_amcsd 0000348 |
|
9.897 9.138 5.269 90 105.17 90 C2/c |
|
atom x y z B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Si .2872 .0916 .2324 .00299 .00380 .01081 -.00035 .00129 -.00040 |
|
Fe1 0 .9054 1/4 .00443 .00463 .01316 0 .00119 0 |
|
Ca2 0 .2989 1/4 .00798 .00532 .01725 0 -.00080 0 |
|
O1 .1195 .0892 .1517 .00310 .00671 .01589 .00028 .00146 .00055 |
|
O2 .3618 .2436 .3193 .00720 .00529 .02319 -.00209 .00243 -.00118 |
|
O3 .3490 .0164 .9976 .00449 .00753 .01395 -.00004 .00213 -.00360 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Hedenbergite |
|
Cameron M, Sueno S, Prewitt C T, Papike J J |
|
American Mineralogist 58 (1973) 594-618 |
|
High-temperature crystal chemistry of acmite, diopside, hedenbergite, jadeite, |
|
spodumene, and ureyite |
|
T = 900 C |
|
pyroxene |
|
_database_code_amcsd 0000349 |
|
9.906 9.164 5.273 90 105.22 90 C2/c |
|
atom x y z B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Si .2872 .0915 .2327 .00351 .00427 .01116 -.00027 .00159 -.00032 |
|
Fe1 0 .9051 1/4 .00495 .00543 .01422 0 .00122 0 |
|
Ca2 0 .2987 1/4 .00913 .00587 .01977 0 -.00088 0 |
|
O1 .1193 .0889 .1506 .00373 .00719 .01855 -.00020 .00198 -.00001 |
|
O2 .3617 .2429 .3188 .00823 .00565 .02357 -.00194 .00248 -.00063 |
|
O3 .3486 .0162 .9973 .00517 .00758 .01698 .00005 .00323 -.00458 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Hedenbergite |
|
Cameron M, Sueno S, Prewitt C T, Papike J J |
|
American Mineralogist 58 (1973) 594-618 |
|
High-temperature crystal chemistry of acmite, diopside, hedenbergite, jadeite, |
|
spodumene, and ureyite |
|
T = 1000 C |
|
pyroxene |
|
_database_code_amcsd 0000350 |
|
9.916 9.179 5.276 90 105.28 90 C2/c |
|
atom x y z B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Si .2871 .0915 .2327 .00375 .00472 .01197 -.00010 .00175 -.00065 |
|
Fe1 0 .9049 1/4 .00561 .00600 .01650 0 .00161 0 |
|
Ca2 0 .2984 1/4 .00999 .00661 .02086 0 -.00128 0 |
|
O1 .1196 .0890 .1502 .00391 .00828 .01704 -.00010 .00141 .00016 |
|
O2 .3617 .2428 .3173 .00876 .00654 .02611 -.00247 .00254 -.00130 |
|
O3 .3484 .0160 .9976 .00540 .00863 .01733 -.00036 .00261 -.00454 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Jadeite |
|
Cameron M, Sueno S, Prewitt C T, Papike J J |
|
American Mineralogist 58 (1973) 594-618 |
|
High-temperature crystal chemistry of acmite, diopside, hedenbergite, jadeite, |
|
spodumene, and ureyite |
|
T = 24 C |
|
pyroxene |
|
_database_code_amcsd 0000351 |
|
9.423 8.564 5.223 90 107.56 90 C2/c |
|
atom x y z B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Si .2906 .0933 .2277 .00135 .00128 .00193 -.00012 .00027 -.00008 |
|
Al1 0 .9058 1/4 .00148 .00124 .00240 0 .00038 0 |
|
Na2 0 .3005 1/4 .00424 .00253 .00795 0 .00013 0 |
|
O1 .1092 .0760 .1285 .00128 .00187 .00340 -.00003 .00025 -.00007 |
|
O2 .3611 .2633 .2932 .00241 .00167 .00538 -.00041 .00077 -.00030 |
|
O3 .3537 .0072 .0060 .00198 .00239 .00285 .00002 .00049 -.00053 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Jadeite |
|
Cameron M, Sueno S, Prewitt C T, Papike J J |
|
American Mineralogist 58 (1973) 594-618 |
|
High-temperature crystal chemistry of acmite, diopside, hedenbergite, jadeite, |
|
spodumene, and ureyite |
|
T = 400 C |
|
pyroxene |
|
_database_code_amcsd 0000352 |
|
9.45 8.594 5.233 90 107.57 90 C2/c |
|
atom x y z B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Si .2904 .0931 .2270 .00211 .00224 .00501 -.00029 .00073 -.00023 |
|
Al1 0 .9050 1/4 .00240 .00246 .00529 0 .00055 0 |
|
Na2 0 .3006 1/4 .00761 .00452 .01475 0 -.00103 0 |
|
O1 .1096 .0756 .1279 .00213 .00317 .00681 -.00021 .00058 .00031 |
|
O2 .3612 .2622 .2918 .00394 .00264 .01064 -.00114 .00099 -.00057 |
|
O3 .3530 .0069 .0057 .00305 .00442 .00686 -.00008 .00119 -.00212 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Jadeite |
|
Cameron M, Sueno S, Prewitt C T, Papike J J |
|
American Mineralogist 58 (1973) 594-618 |
|
High-temperature crystal chemistry of acmite, diopside, hedenbergite, jadeite, |
|
spodumene, and ureyite |
|
T = 600 C |
|
pyroxene |
|
_database_code_amcsd 0000353 |
|
9.469 8.614 5.24 90 107.57 90 C2/c |
|
atom x y z B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Si .2903 .0928 .2264 .00249 .00288 .00664 -.00028 .00092 -.00044 |
|
Al1 0 .9043 1/4 .00288 .00310 .00745 0 .00066 0 |
|
Na2 0 .3007 1/4 .00985 .00599 .01726 0 -.00177 0 |
|
O1 .1097 .0756 .1278 .00221 .00404 .01000 -.00010 .00065 .00036 |
|
O2 .3613 .2615 .2903 .00511 .00356 .01502 -.00149 .00213 -.00046 |
|
O3 .3527 .0065 .0057 .00371 .00569 .00924 .00006 .00145 -.00265 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Jadeite |
|
Cameron M, Sueno S, Prewitt C T, Papike J J |
|
American Mineralogist 58 (1973) 594-618 |
|
High-temperature crystal chemistry of acmite, diopside, hedenbergite, jadeite, |
|
spodumene, and ureyite |
|
T = 800 C |
|
pyroxene |
|
_database_code_amcsd 0000354 |
|
9.483 8.63 5.249 90 107.59 90 C2/c |
|
atom x y z B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Si .2902 .0926 .2258 .00321 .00349 .00690 -.00033 .00110 -.00039 |
|
Al1 0 .9039 1/4 .00396 .00382 .00798 0 .00083 0 |
|
Na2 0 .3008 1/4 .01298 .00722 .01970 0 -.00158 0 |
|
O1 .1098 .0751 .1274 .00341 .00506 .00977 -.00016 .00088 .00060 |
|
O2 .3614 .2611 .2894 .00642 .00402 .01668 -.00153 .00215 -.00049 |
|
O3 .3520 .0062 .0048 .00490 .00661 .00994 .00035 .00228 -.00250 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Spodumene |
|
Cameron M, Sueno S, Prewitt C T, Papike J J |
|
American Mineralogist 58 (1973) 594-618 |
|
High-temperature crystal chemistry of acmite, diopside, hedenbergite, jadeite, |
|
spodumene, and ureyite |
|
T = 24 C |
|
pyroxene |
|
_database_code_amcsd 0000355 |
|
9.463 8.392 5.218 90 110.15 90 C2/c |
|
atom x y z B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Si .2941 .0935 .2560 .000418 .000589 .001482 -.000180 .000301 -.000093 |
|
Al1 0 .9066 1/4 .000538 .000729 .001400 0 .000223 0 |
|
Li2 0 .2752 1/4 .003036 .004036 .013584 0 .002022 0 |
|
O1 .1099 .0823 .1402 .000640 .001089 .001775 -.000095 .000067 .000012 |
|
O2 .3646 .2673 .3009 .001385 .001194 .006341 -.000660 .001536 -.000295 |
|
O3 .3565 .9871 .0578 .000967 .002404 .002287 .000244 .000255 -.001184 |
|
|
| Download AMC data (View Text File)
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Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Spodumene |
|
Cameron M, Sueno S, Prewitt C T, Papike J J |
|
American Mineralogist 58 (1973) 594-618 |
|
High-temperature crystal chemistry of acmite, diopside, hedenbergite, jadeite, |
|
spodumene, and ureyite |
|
T = 300 C |
|
pyroxene |
|
_database_code_amcsd 0000356 |
|
9.468 8.412 5.224 90 110.05 90 C2/c |
|
atom x y z B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Si .2943 .0932 .2547 .001567 .002269 .004496 -.000273 .000880 -.000120 |
|
Al1 0 .9059 1/4 .001781 .002160 .005382 0 .001011 0 |
|
Li2 0 .2758 1/4 .007250 .007687 .020955 0 .003477 0 |
|
O1 .1101 .0819 .1397 .001619 .003051 .006061 -.000129 .000750 .000292 |
|
O2 .3649 .2662 .3012 .003593 .002854 .013562 -.001321 .003094 -.001052 |
|
O3 .3565 .9886 .0546 .002449 .005649 .007905 .000113 .001284 -.002688 |
|
|
| Download AMC data (View Text File)
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Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Spodumene |
|
Cameron M, Sueno S, Prewitt C T, Papike J J |
|
American Mineralogist 58 (1973) 594-618 |
|
High-temperature crystal chemistry of acmite, diopside, hedenbergite, jadeite, |
|
spodumene, and ureyite |
|
T = 460 C |
|
pyroxene |
|
_database_code_amcsd 0000357 |
|
9.473 8.43 5.229 90 109.99 90 C2/c |
|
atom x y z B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Si .2943 .0931 .2537 .001881 .002656 .005800 -.000306 .001294 -.000214 |
|
Al1 0 .9054 1/4 .002242 .002613 .006860 0 .001398 0 |
|
Li2 0 .2750 1/4 .008692 .010239 .027891 0 .004310 0 |
|
O1 .1104 .0815 .1394 .001864 .003707 .008294 -.000231 .001176 .000240 |
|
O2 .3650 .2656 .3014 .004468 .003681 .017169 -.001845 .004109 -.001257 |
|
O3 .3565 .9896 .0526 .003255 .007153 .009821 .000355 .001922 -.003474 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Spodumene |
|
Cameron M, Sueno S, Prewitt C T, Papike J J |
|
American Mineralogist 58 (1973) 594-618 |
|
High-temperature crystal chemistry of acmite, diopside, hedenbergite, jadeite, |
|
spodumene, and ureyite |
|
T = 760 C |
|
pyroxene |
|
_database_code_amcsd 0000358 |
|
9.489 8.46 5.236 90 109.88 90 C2/c |
|
atom x y z B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Si .2943 .0928 .2522 .002749 .003837 .008564 -.000483 .001487 -.000465 |
|
Al1 0 .9044 1/4 .003367 .003906 .010391 0 .001865 0 |
|
Li2 0 .2769 1/4 .013796 .013592 .036669 0 .003761 0 |
|
O1 .1105 .0810 .1383 .002548 .005584 .011803 -.000261 .001142 .000697 |
|
O2 .3652 .2644 .3018 .006300 .004908 .024037 -.002314 .005090 -.001628 |
|
O3 .3562 .9911 .0495 .004129 .009903 .013567 .000385 .002120 -.004719 |
|
|
| Download AMC data (View Text File)
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Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Kosmochlor |
|
Cameron M, Sueno S, Prewitt C T, Papike J J |
|
American Mineralogist 58 (1973) 594-618 |
|
High-temperature crystal chemistry of acmite, diopside, hedenbergite, jadeite, |
|
spodumene, and ureyite |
|
T = 24 C |
|
pyroxene |
|
_database_code_amcsd 0000359 |
|
9.579 8.722 5.267 90 107.37 90 C2/c |
|
atom x y z B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Si .2921 .0918 .2333 .00142 .00131 .00147 -.00010 .00020 -.00016 |
|
Cr1 0 .9076 1/4 .00167 .00146 .00229 0 .00043 0 |
|
Na2 0 .3008 1/4 .00350 .00166 .00344 0 -.00119 0 |
|
O1 .1140 .0791 .1374 .00156 .00177 .00186 -.00013 .00029 .00040 |
|
O2 .3599 .2583 .3037 .00221 .00152 .00377 -.00064 .00041 -.00038 |
|
O3 .3531 .0105 .0066 .00176 .00240 .00243 -.00001 .00035 -.00116 |
|
|
| Download AMC data (View Text File)
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Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Kosmochlor |
|
Cameron M, Sueno S, Prewitt C T, Papike J J |
|
American Mineralogist 58 (1973) 594-618 |
|
High-temperature crystal chemistry of acmite, diopside, hedenbergite, jadeite, |
|
spodumene, and ureyite |
|
T = 400 C |
|
pyroxene |
|
_database_code_amcsd 0000360 |
|
9.597 8.751 5.274 90 107.29 90 C2/c |
|
atom x y z B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Si .2920 .0918 .2328 .00178 .00180 .01221 -.00020 .00204 -.00015 |
|
Cr1 0 .9072 1/4 .00194 .00195 .01226 0 .00196 0 |
|
Na2 0 .3001 1/4 .00719 .00335 .01819 0 -.00035 0 |
|
O1 .1139 .0794 .1369 .00223 .00311 .01507 -.00033 .00278 .00010 |
|
O2 .3607 .2571 .3012 .00352 .00214 .02085 -.00134 .00268 -.00220 |
|
O3 .3521 .0099 .0062 .00324 .00377 .01578 .00037 .00280 -.00084 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Kosmochlor |
|
Cameron M, Sueno S, Prewitt C T, Papike J J |
|
American Mineralogist 58 (1973) 594-618 |
|
High-temperature crystal chemistry of acmite, diopside, hedenbergite, jadeite, |
|
spodumene, and ureyite |
|
T = 600 C |
|
pyroxene |
|
_database_code_amcsd 0000361 |
|
9.612 8.77 5.279 90 107.25 90 C2/c |
|
atom x y z B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Si .2921 .0912 .2324 .00213 .00255 .01040 -.00025 .00207 -.00014 |
|
Cr1 0 .9066 1/4 .00235 .00213 .01103 0 .00181 0 |
|
Na2 0 .3010 1/4 .00938 .00427 .02176 0 -.00089 0 |
|
O1 .1140 .0782 .1362 .00183 .00386 .01103 -.00032 .00255 .00066 |
|
O2 .3611 .2573 .3025 .00447 .00256 .02080 -.00161 .00372 -.00094 |
|
O3 .3519 .0094 .0074 .00308 .00447 .01486 -.00027 .00234 -.00287 |
|
|
| Download AMC data (View Text File)
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Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Tremolite |
|
Sueno S, Cameron M, Papike J J, Prewitt C T |
|
American Mineralogist 58 (1973) 649-664 |
|
The high temperature crystal chemistry of tremolite |
|
T = 400 C |
|
_database_code_amcsd 0000368 |
|
9.86 18.118 5.285 90 104.57 90 C2/m |
|
atom x y z B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Si1 .2798 .0839 .2955 .00223 .00049 .00875 -.00009 .00140 -.00007 |
|
Si2 .2882 .1707 .8032 .00215 .00055 .00818 -.00022 .00158 -.00013 |
|
Mg1 0 .0877 1/2 .00312 .00066 .01060 0 .00220 0 |
|
Mg2 0 .1770 0 .00301 .00064 .00967 0 .00240 0 |
|
Mg3 0 0 0 .00307 .00060 .01012 0 .00173 0 |
|
Ca4 0 .2776 1/2 .00521 .00088 .01925 0 .00676 0 |
|
O1 .1117 .0862 .2171 .00250 .00072 .01208 -.00003 .00189 -.00013 |
|
O2 .1190 .1712 .7235 .00236 .00087 .01166 -.00005 .00153 -.00018 |
|
OH3 .1104 0 .7157 .00385 .00087 .01257 0 .00240 0 |
|
O4 .3658 .2470 .7951 .00471 .00077 .01608 -.00076 .00372 -.00034 |
|
O5 .3451 .1326 .0950 .00334 .00117 .01015 -.00007 .00181 .00107 |
|
O6 .3429 .1192 .5844 .00366 .00112 .01043 .00008 .00204 -.00096 |
|
O7 .3354 0 .2946 .00370 .00053 .02130 0 .00345 0 |
|
|
| Download AMC data (View Text File)
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Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Tremolite |
|
Sueno S, Cameron M, Papike J J, Prewitt C T |
|
American Mineralogist 58 (1973) 649-664 |
|
The high temperature crystal chemistry of tremolite |
|
T = 700 C |
|
_database_code_amcsd 0000369 |
|
9.898 18.19 5.296 90 104.46 90 C2/m |
|
atom x y z B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Si1 .2791 .0837 .2945 .00313 .00056 .01387 -.00016 .00316 -.00002 |
|
Si2 .2880 .1702 .8027 .00317 .00069 .01338 -.00029 .00342 -.00014 |
|
Mg1 0 .0878 1/2 .00465 .00089 .01437 0 .00440 0 |
|
Mg2 0 .1776 0 .00449 .00083 .01568 0 .00443 0 |
|
Mg3 0 0 0 .00508 .00083 .01154 0 .00374 0 |
|
Ca4 0 .2778 1/2 .00796 .00112 .03078 0 .01133 0 |
|
O1 .1118 .0863 .2175 .00391 .00101 .01720 -.00006 .00334 -.00014 |
|
O2 .1198 .1713 .7235 .00401 .00113 .01644 .00008 .00353 -.00020 |
|
OH3 .1106 0 .7179 .00652 .00101 .01856 0 .00585 0 |
|
O4 .3662 .2461 .7958 .00690 .00094 .02501 -.00096 .00649 -.00080 |
|
O5 .3441 .1316 .0936 .00518 .00155 .01778 -.00007 .00433 .00167 |
|
O6 .3420 .1194 .5820 .00470 .00157 .01608 .00018 .00252 -.00147 |
|
O7 .3349 0 .2957 .00595 .00045 .03711 0 .00519 0 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Pentlandite |
|
Rajamani V, Prewitt C T |
|
American Mineralogist 60 (1975) 39-48 |
|
Thermal expansion of the pentlandite structure |
|
Frood, at 24 deg C |
|
_database_code_amcsd 0000437 |
|
10.038 10.038 10.038 90 90 90 Fm3m |
|
atom x y z occ Biso B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Fe1 .5 .5 .5 .441 .55 |
|
Ni1 .5 .5 .5 .538 .55 |
|
Co1 .5 .5 .5 .008 .55 |
|
Fe2 .12608 .12608 .12608 .441 .42 .00106 .00106 .00106 .00008 .00008 .00008 |
|
Ni2 .12608 .12608 .12608 .538 .42 .00106 .00106 .00106 .00008 .00008 .00008 |
|
Co2 .12608 .12608 .12608 .008 .42 .00106 .00106 .00106 .00008 .00008 .00008 |
|
S1 .25 .25 .25 .58 |
|
S2 .2632 0 0 .42 .0009 .0011 .0011 0 0 0 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Pentlandite |
|
Rajamani V, Prewitt C T |
|
American Mineralogist 60 (1975) 39-48 |
|
Thermal expansion of the pentlandite structure |
|
Frood, at 200 deg C |
|
_database_code_amcsd 0000438 |
|
10.158 10.158 10.158 90 90 90 Fm3m |
|
atom x y z occ Biso B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Fe1 .5 .5 .5 .441 1.37 |
|
Ni1 .5 .5 .5 .538 1.37 |
|
Co1 .5 .5 .5 .008 1.37 |
|
Fe2 .1265 .1265 .1265 .441 .00291 .00291 .00291 0.0001 0.0001 0.0001 |
|
Ni2 .1265 .1265 .1265 .538 .00291 .00291 .00291 0.0001 0.0001 0.0001 |
|
Co2 .1265 .1265 .1265 .008 .00291 .00291 .00291 0.0001 0.0001 0.0001 |
|
S1 .25 .25 .25 1.31 |
|
S2 .2598 0 0 .0023 .0030 .0030 0 0 0 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Pentlandite |
|
Rajamani V, Prewitt C T |
|
American Mineralogist 60 (1975) 39-48 |
|
Thermal expansion of the pentlandite structure |
|
Frood, at 24 deg C after heating |
|
_database_code_amcsd 0000439 |
|
10.093 10.093 10.093 90 90 90 Fm3m |
|
atom x y z occ Biso B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Fe1 .5 .5 .5 .441 .77 |
|
Ni1 .5 .5 .5 .538 .77 |
|
Co1 .5 .5 .5 .008 .77 |
|
Fe2 .12632 .12632 .12632 .441 .00184 .00184 .00184 .00008 .00008 .00008 |
|
Ni2 .12632 .12632 .12632 .538 .00184 .00184 .00184 .00008 .00008 .00008 |
|
Co2 .12632 .12632 .12632 .008 .00184 .00184 .00184 .00008 .00008 .00008 |
|
S1 .25 .25 .25 .83 |
|
S2 .2604 0 0 .0015 .0019 .0019 0 0 0 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Pentlandite |
|
Rajamani V, Prewitt C T |
|
American Mineralogist 60 (1975) 39-48 |
|
Thermal expansion of the pentlandite structure |
|
Outokumpu, at 24 deg C |
|
_database_code_amcsd 0000440 |
|
9.977 9.977 9.977 90 90 90 Fm3m |
|
atom x y z occ Biso B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Fe1 .5 .5 .5 .181 .55 |
|
Ni1 .5 .5 .5 .202 .55 |
|
Co1 .5 .5 .5 .619 .55 |
|
Fe2 .12617 .12617 .12617 .181 .00124 .00124 .00124 .00006 .00006 .00006 |
|
Ni2 .12617 .12617 .12617 .202 .00124 .00124 .00124 .00006 .00006 .00006 |
|
Co2 .12617 .12617 .12617 .619 .00124 .00124 .00124 .00006 .00006 .00006 |
|
S1 .25 .25 .25 .62 |
|
S2 .2623 0 0 .00093 .00138 .00138 0 0 0 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Pentlandite |
|
Rajamani V, Prewitt C T |
|
American Mineralogist 60 (1975) 39-48 |
|
Thermal expansion of the pentlandite structure |
|
Outokumpu, at 235 deg C |
|
_database_code_amcsd 0000441 |
|
10.004 10.004 10.004 90 90 90 Fm3m |
|
atom x y z occ Biso B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Fe1 .5 .5 .5 .181 1.01 |
|
Ni1 .5 .5 .5 .202 1.01 |
|
Co1 .5 .5 .5 .619 1.01 |
|
Fe2 .12626 .12626 .12626 .181 .00226 .00226 .00226 .0001 .0001 .0001 |
|
Ni2 .12626 .12626 .12626 .202 .00226 .00226 .00226 .0001 .0001 .0001 |
|
Co2 .12626 .12626 .12626 .619 .00226 .00226 .00226 .0001 .0001 .0001 |
|
S1 .25 .25 .25 1.15 |
|
S2 .2622 0 0 .0020 .0022 .0022 0 0 0 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Pentlandite |
|
Rajamani V, Prewitt C T |
|
American Mineralogist 60 (1975) 39-48 |
|
Thermal expansion of the pentlandite structure |
|
Outokumpu, at 350 deg C |
|
_database_code_amcsd 0000442 |
|
10.031 10.031 10.031 90 90 90 Fm3m |
|
atom x y z occ Biso B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Fe1 .5 .5 .5 .181 1.24 |
|
Ni1 .5 .5 .5 .202 1.24 |
|
Co1 .5 .5 .5 .619 1.24 |
|
Fe2 .12639 .12639 .12639 .181 .0030 .0030 .0030 .00015 .00015 .00015 |
|
Ni2 .12639 .12639 .12639 .202 .0030 .0030 .0030 .00015 .00015 .00015 |
|
Co2 .12639 .12639 .12639 .619 .0030 .0030 .0030 .00015 .00015 .00015 |
|
S1 .25 .25 .25 1.41 |
|
S2 .2618 0 0 .0022 .0029 .0029 0 0 0 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Pentlandite |
|
Rajamani V, Prewitt C T |
|
American Mineralogist 60 (1975) 39-48 |
|
Thermal expansion of the pentlandite structure |
|
Outokumpu, at 24 deg C after heating |
|
_database_code_amcsd 0000443 |
|
9.969 9.969 9.969 90 90 90 Fm3m |
|
atom x y z occ Biso B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Fe1 .5 .5 .5 .181 .66 |
|
Ni1 .5 .5 .5 .202 .66 |
|
Co1 .5 .5 .5 .619 .66 |
|
Fe2 .12615 .12615 .12615 .181 .0014 .0014 .0014 .00011 .00011 .00011 |
|
Ni2 .12615 .12615 .12615 .202 .0014 .0014 .0014 .00011 .00011 .00011 |
|
Co2 .12615 .12615 .12615 .619 .0014 .0014 .0014 .00011 .00011 .00011 |
|
S1 .25 .25 .25 .76 |
|
S2 .2624 0 0 .0014 .0014 .0014 0 0 0 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Liebenbergite |
|
Rajamani V, Brown G E, Prewitt C T |
|
American Mineralogist 60 (1975) 292-299 |
|
Cation ordering in Ni-Mg olivine |
|
_database_code_amcsd 0000455 |
|
4.7366 10.1716 5.9374 90 90 90 Pbnm |
|
atom x y z occ Biso |
|
Si .4260 .0937 .25 .30 |
|
Ni1 0 0 0 .767 .26 |
|
Mg1 0 0 0 .233 .26 |
|
Ni2 .9907 .2750 .25 .263 .27 |
|
Mg2 .9907 .2750 .25 .737 .27 |
|
O1 .7672 .0931 .25 .44 |
|
O2 .2193 .4451 .25 .42 |
|
O3 .2755 .1625 .0316 .45 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Ferrosilite |
|
Sueno S, Cameron M, Prewitt C T |
|
American Mineralogist 61 (1976) 38-53 |
|
Orthoferrosilite: High-temperature crystal chemistry |
|
T = 24 deg C |
|
_database_code_amcsd 0000487 |
|
18.418 9.078 5.2366 90 90 90 Pbca |
|
atom x y z B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Fe1 .37573 .65415 .8746 .00027 .00183 .00373 -.00001 -.00014 .00017 |
|
Fe2 .37766 .48567 .3667 .00041 .00242 .00452 -.00013 -.00043 .00021 |
|
Si1 .27229 .33870 .0493 .00022 .00216 .00349 .00000 -.00005 -.00002 |
|
Si2 .4731 .33448 .7891 .00021 .00154 .00426 .00010 -.00013 -.00013 |
|
O1 .1848 .3396 .0387 .00022 .00211 .00717 -.00011 -.00027 .00064 |
|
O2 .3118 .4964 .0582 .00064 .00216 .00434 -.00030 -.00043 .00106 |
|
O3 .3025 .2363 .8163 .00035 .00312 .00539 .00017 -.00030 -.00144 |
|
O4 .5610 .3365 .7868 .00030 .00306 .00652 -.00035 -.00063 .00022 |
|
O5 .4332 .4806 .6932 .00053 .00227 .00541 .00029 .00010 .00036 |
|
O6 .4476 .2028 .5865 .00042 .00259 .00332 .00005 .00006 -.00049 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Ferrosilite |
|
Sueno S, Cameron M, Prewitt C T |
|
American Mineralogist 61 (1976) 38-53 |
|
Orthoferrosilite: High-temperature crystal chemistry |
|
T = 400 deg C |
|
_database_code_amcsd 0000488 |
|
18.484 9.124 5.2593 90 90 90 Pbca |
|
atom x y z B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Fe1 .37554 .65283 .8823 .00077 .00382 .00839 -.00008 -.00031 .00017 |
|
Fe2 .37724 .48683 .3748 .00106 .00522 .01136 -.00021 -.00118 .00058 |
|
Si1 .27223 .3384 .0562 .00051 .00358 .00637 -.00023 .00010 -.00007 |
|
Si2 .47356 .3348 .7862 .00043 .00315 .00758 .00002 -.00022 .00047 |
|
O1A .1852 .3386 .0490 .00048 .00478 .01160 -.00011 -.00013 -.00067 |
|
O2A .3113 .4951 .0695 .00095 .00398 .01225 -.00063 -.00020 .00053 |
|
O3A .3022 .2406 .8204 .00067 .00736 .00882 .00008 -.00037 -.00367 |
|
O1B .5613 .3380 .7838 .00043 .00511 .01233 -.00012 -.00025 .00003 |
|
O2B .4334 .4806 .6965 .00103 .00421 .01138 .00088 -.00037 .00255 |
|
O3B .4481 .2073 .5782 .00094 .00487 .00785 -.00010 .00034 -.00285 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Ferrosilite |
|
Sueno S, Cameron M, Prewitt C T |
|
American Mineralogist 61 (1976) 38-53 |
|
Orthoferrosilite: High-temperature crystal chemistry |
|
T = 600 deg C |
|
_database_code_amcsd 0000489 |
|
18.527 9.145 5.2756 90 90 90 Pbca |
|
atom x y z B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Fe1 .37517 .65204 .8869 .00102 .00501 .01093 .00009 -.00052 .00033 |
|
Fe2 .37714 .48760 .3805 .00138 .00709 .01562 -.00022 -.00153 .00066 |
|
Si1 .27247 .3376 .0598 .00067 .00423 .00843 -.00026 -.00001 -.00052 |
|
Si2 .47411 .3350 .7827 .00064 .00425 .00868 .00018 -.00030 -.00041 |
|
O1A .1854 .3393 .0532 .00067 .00557 .01413 -.00015 .00005 -.00016 |
|
O2A .3112 .4932 .0756 .00172 .00479 .01616 -.00081 -.00026 .00024 |
|
O3A .3014 .2434 .8192 .00080 .00876 .01239 .00000 -.00030 -.00642 |
|
O1B .5613 .3379 .7812 .00084 .00734 .01387 -.00062 -.00031 .00061 |
|
O2B .4340 .4825 .7011 .00147 .00478 .01566 .00096 -.00066 .00118 |
|
O3B .4487 .2100 .5719 .00117 .00662 .01291 -.00055 .00088 -.00257 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Ferrosilite |
|
Sueno S, Cameron M, Prewitt C T |
|
American Mineralogist 61 (1976) 38-53 |
|
Orthoferrosilite: High-temperature crystal chemistry |
|
T = 800 deg C |
|
_database_code_amcsd 0000490 |
|
18.569 9.16 5.2974 90 90 90 Pbca |
|
atom x y z B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Fe1 .37499 .6513 .8926 .00133 .00617 .01322 .00014 -.00064 .00052 |
|
Fe2 .37666 .4885 .3879 .00180 .00884 .01937 -.00028 -.00192 .00032 |
|
Si1 .27259 .3369 .0644 .00073 .00535 .01049 -.00026 -.00001 -.00110 |
|
Si2 .47462 .3358 .7783 .00081 .00474 .01161 .00025 -.00041 .00089 |
|
O1A .1855 .3390 .0605 .00066 .00840 .01380 -.00035 .00111 .00112 |
|
O2A .3115 .4926 .0832 .00168 .00671 .02059 -.00084 -.00040 .00013 |
|
O3A .3011 .2450 .8227 .00104 .01293 .01406 .00010 .00061 -.00730 |
|
O1B .5617 .3392 .7771 .00069 .00809 .01930 -.00057 -.00044 -.00053 |
|
O2B .4339 .4832 .7064 .00179 .00663 .01772 .00151 -.00012 .00199 |
|
O3B .4488 .2167 .5604 .00138 .00934 .01916 -.00072 .00075 -.00654 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Ferrosilite |
|
Sueno S, Cameron M, Prewitt C T |
|
American Mineralogist 61 (1976) 38-53 |
|
Orthoferrosilite: High-temperature crystal chemistry |
|
T = 900 deg C |
|
_database_code_amcsd 0000491 |
|
18.596 9.1685 5.3113 90 90 90 Pbca |
|
atom x y z B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Fe1 .37492 .6510 .8968 .00141 .00695 .01476 .00007 -.00080 -.00020 |
|
Fe2 .37641 .4886 .3926 .00202 .00967 .02152 -.00021 -.00212 .00074 |
|
Si1 .27267 .3371 .0675 .00081 .00588 .01284 -.00024 .00001 -.00065 |
|
Si2 .47520 .3358 .7742 .00088 .00525 .01317 .00021 -.00054 .00080 |
|
O1A .1856 .3386 .0648 .00098 .00901 .01826 -.00050 .00007 .00083 |
|
O2A .3115 .4917 .0856 .00234 .00628 .02011 -.00113 -.00057 -.00051 |
|
O3A .3013 .2470 .8239 .00102 .01334 .01542 .00017 -.00056 -.00719 |
|
O1B .5622 .3396 .7731 .00098 .00858 .02088 -.00087 -.00069 -.00132 |
|
O2B .4342 .4846 .7077 .00206 .00690 .01889 .00160 -.00032 .00234 |
|
O3B .4500 .2189 .5521 .00160 .01125 .01886 -.00081 .00041 -.00592 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Ferrosilite |
|
Sueno S, Cameron M, Prewitt C T |
|
American Mineralogist 61 (1976) 38-53 |
|
Orthoferrosilite: High-temperature crystal chemistry |
|
T = 980 deg C |
|
_database_code_amcsd 0000492 |
|
18.614 9.172 5.3199 90 90 90 Pbca |
|
atom x y z B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Fe1 .37467 .6505 .8992 .00162 .00800 .01652 .00004 -.00085 .00034 |
|
Fe2 .37637 .4886 .3964 .00222 .01090 .02556 -.00048 -.00261 .00000 |
|
Si1 .2729 .3374 .0695 .00098 .00669 .01154 -.00015 .00014 -.00154 |
|
Si2 .4755 .3353 .7725 .00099 .00590 .01555 .00013 -.00054 .00120 |
|
O1A .1862 .3394 .0669 .00093 .00969 .01998 -.00017 .00033 .00161 |
|
O2A .3120 .4910 .0921 .00219 .00733 .02027 -.00136 .00024 -.00070 |
|
O3A .3005 .2491 .8225 .00120 .01401 .02005 .00034 -.00035 -.01087 |
|
O1B .5623 .3401 .7727 .00137 .00921 .02172 -.00064 -.00075 .00015 |
|
O2B .4348 .4847 .7117 .00272 .00895 .02283 .00149 .00015 -.00015 |
|
O3B .4493 .2229 .5455 .00184 .01421 .02248 -.00113 .00081 -.00548 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Albite |
|
Prewitt C T, Sueno S, Papike J J |
|
American Mineralogist 61 (1976) 1213-1225 |
|
The crystal structures of high albite and monalbite at high temperatures |
|
T = 24 deg C |
|
feldspar |
|
_database_code_amcsd 0000536 |
|
8.153 12.8694 7.1070 93.521 116.458 90.257 C-1 |
|
atom x y z occ Biso |
|
Na .2737 .0073 .1329 7.62 |
|
Si1o .0090 .1650 .2148 .75 .78 |
|
Al1o .0090 .1650 .2148 .25 .78 |
|
Si1m .0048 .8145 .2290 .75 .78 |
|
Al1m .0048 .8145 .2290 .25 .78 |
|
Si2o .6902 .1079 .3202 .75 .82 |
|
Al2o .6902 .1079 .3202 .25 .82 |
|
Si2m .6849 .8776 .3535 .75 .79 |
|
Al2m .6849 .8776 .3535 .25 .79 |
|
Oa1 .0055 .1351 .9845 1.62 |
|
Oa2 .5916 .9907 .2783 1.32 |
|
Obo .8212 .1084 .1990 1.65 |
|
Obm .8184 .8470 .2455 1.89 |
|
Oco .0162 .2902 .2770 1.45 |
|
Ocm .0213 .6873 .2180 1.49 |
|
Odo .1959 .1123 .3876 1.44 |
|
Odm .1885 .8675 .4266 1.62 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Albite |
|
Prewitt C T, Sueno S, Papike J J |
|
American Mineralogist 61 (1976) 1213-1225 |
|
The crystal structures of high albite and monalbite at high temperatures |
|
T = 350 deg C |
|
feldspar |
|
_database_code_amcsd 0000537 |
|
8.1829 12.8947 7.1190 93.041 116.352 90.172 C-1 |
|
atom x y z occ Biso |
|
Na .2748 .0059 .1348 8.60 |
|
Si1o .0089 .1674 .2164 .75 1.22 |
|
Al1o .0089 .1674 .2164 .25 1.22 |
|
Si1m .0054 .8155 .2284 .75 1.21 |
|
Al1m .0054 .8155 .2284 .25 1.21 |
|
Si2o .6919 .1096 .3242 .75 1.24 |
|
Al2o .6919 .1096 .3242 .25 1.24 |
|
Si2m .6877 .8785 .3525 .75 1.23 |
|
Al2m .6877 .8785 .3525 .25 1.23 |
|
Oa1 .0046 .1359 .9874 2.44 |
|
Oa2 .5951 .9924 .2798 1.84 |
|
Obo .8210 .1136 .2021 2.48 |
|
Obm .8198 .8491 .2434 2.90 |
|
Oco .0198 .2933 .2748 2.26 |
|
Ocm .0224 .6890 .2241 2.27 |
|
Odo .1942 .1141 .3900 2.27 |
|
Odm .1882 .8688 .4234 2.50 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Albite |
|
Prewitt C T, Sueno S, Papike J J |
|
American Mineralogist 61 (1976) 1213-1225 |
|
The crystal structures of high albite and monalbite at high temperatures |
|
T = 600 deg C |
|
feldspar |
|
_database_code_amcsd 0000538 |
|
8.2097 12.9182 7.1284 92.482 116.282 90.128 C-1 |
|
atom x y z occ Biso |
|
Na .2761 .0037 .1374 10.02 |
|
Si1o .0088 .1697 .2174 .75 1.62 |
|
Al1o .0088 .1697 .2174 .25 1.62 |
|
Si1m .0061 .8165 .2275 .75 1.60 |
|
Al1m .0061 .8165 .2275 .25 1.60 |
|
Si2o .6931 .1110 .3281 .75 1.62 |
|
Al2o .6931 .1110 .3281 .25 1.62 |
|
Si2m .6902 .8796 .3510 .75 1.63 |
|
Al2m .6902 .8796 .3510 .25 1.63 |
|
Oa1 .0039 .1371 .9896 3.04 |
|
Oa2 .5982 .9938 .2810 2.41 |
|
Obo .8217 .1185 .2071 3.38 |
|
Obm .8208 .8522 .2402 3.61 |
|
Oco .0210 .2955 .2709 2.85 |
|
Ocm .0236 .6899 .2310 2.93 |
|
Odo .1927 .1158 .3928 3.03 |
|
Odm .1881 .8697 .4195 3.32 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Albite |
|
Prewitt C T, Sueno S, Papike J J |
|
American Mineralogist 61 (1976) 1213-1225 |
|
The crystal structures of high albite and monalbite at high temperatures |
|
T = 750 deg C |
|
feldspar |
|
_database_code_amcsd 0000539 |
|
8.2296 12.9336 7.1357 91.956 116.232 90.078 C-1 |
|
atom x y z occ Biso |
|
Na .2769 .0029 .1374 10.80 |
|
Si1o .0087 .1718 .2189 .75 1.89 |
|
Al1o .0087 .1718 .2189 .25 1.89 |
|
Si1m .0066 .8177 .2268 .75 1.85 |
|
Al1m .0066 .8177 .2268 .25 1.85 |
|
Si2o .6940 .1123 .3316 .75 1.88 |
|
Al2o .6940 .1123 .3316 .25 1.88 |
|
Si2m .6919 .8805 .3494 .75 1.89 |
|
Al2m .6919 .8805 .3494 .25 1.89 |
|
Oa1 .0030 .1374 .9912 3.60 |
|
Oa2 .6012 .9951 .2825 2.85 |
|
Obo .8221 .1225 .2114 3.86 |
|
Obm .8216 .8548 .2370 4.24 |
|
Oco .0226 .2974 .2670 3.26 |
|
Ocm .0242 .6915 .2376 3.38 |
|
Odo .1912 .1175 .3951 3.51 |
|
Odm .1882 .8714 .4166 3.70 |
|
|
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|
| |
|
Albite |
|
Prewitt C T, Sueno S, Papike J J |
|
American Mineralogist 61 (1976) 1213-1225 |
|
The crystal structures of high albite and monalbite at high temperatures |
|
T = 950 deg C |
|
feldspar |
|
_database_code_amcsd 0000540 |
|
8.2508 12.9489 7.1431 91.161 116.169 90.03 C-1 |
|
atom x y z occ Biso |
|
Na .2780 .0019 .1371 11.66 |
|
Si1o .0086 .1746 .2210 .75 2.17 |
|
Al1o .0086 .1746 .2210 .25 2.17 |
|
Si1m .0072 .8194 .2253 .75 2.16 |
|
Al1m .0072 .8194 .2253 .25 2.16 |
|
Si2o .6951 .1141 .3363 .75 2.20 |
|
Al2o .6951 .1141 .3363 .25 2.20 |
|
Si2m .6938 .8820 .3465 .75 2.21 |
|
Al2m .6938 .8820 .3465 .25 2.21 |
|
Oa1 .0016 .1380 .9952 3.98 |
|
Oa2 .6033 .9971 .2831 3.22 |
|
Obo .8226 .1282 .2169 4.52 |
|
Obm .8222 .8593 .2323 4.75 |
|
Oco .0239 .3005 .2619 3.79 |
|
Ocm .0247 .6933 .2455 3.89 |
|
Odo .1894 .1198 .4001 4.07 |
|
Odm .1881 .8736 .4117 4.13 |
|
|
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|
| |
|
Albite |
|
Prewitt C T, Sueno S, Papike J J |
|
American Mineralogist 61 (1976) 1213-1225 |
|
The crystal structures of high albite and monalbite at high temperatures |
|
T = 1090 deg C |
|
feldspar |
|
_database_code_amcsd 0000541 |
|
8.2763 12.9593 7.1463 90.097 116.092 89.988 C-1 |
|
atom x y z occ Biso |
|
Na .2793 0 .1377 12.67 |
|
Si1o .0084 .1782 .2227 .75 2.52 |
|
Al1o .0084 .1782 .2227 .25 2.52 |
|
Si1m .0080 .8215 .2232 .75 2.51 |
|
Al1m .0080 .8215 .2232 .25 2.51 |
|
Si2o .6962 .1160 .3418 .75 2.53 |
|
Al2o .6962 .1160 .3418 .25 2.53 |
|
Si2m .6961 .8838 .3428 .75 2.49 |
|
Al2m .6961 .8838 .3428 .25 2.49 |
|
Oa1 -.0005 .1389 .9987 4.38 |
|
Oa2 .6055 .9998 .2847 3.46 |
|
Obo .8235 .1336 .2240 5.35 |
|
Obm .8233 .8651 .2257 5.26 |
|
Oco .0263 .3039 .2536 4.62 |
|
Ocm .0261 .6958 .2521 4.67 |
|
Odo .1879 .1233 .4042 4.45 |
|
Odm .1879 .8758 .4061 4.49 |
|
|
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|
| |
|
Albite |
|
Prewitt C T, Sueno S, Papike J J |
|
American Mineralogist 61 (1976) 1213-1225 |
|
The crystal structures of high albite and monalbite at high temperatures |
|
T = 1105 deg C |
|
feldspar |
|
_database_code_amcsd 0000542 |
|
8.278 12.959 7.145 90.1 116.1 90 C-1 |
|
atom x y z occ Biso |
|
Na .2797 0 .1382 12.59 |
|
Si1o .0081 .1783 .2230 .75 2.50 |
|
Al1o .0081 .1783 .2230 .25 2.50 |
|
Si1m .0080 .8214 .2233 .75 2.53 |
|
Al1m .0080 .8214 .2233 .25 2.53 |
|
Si2o .6963 .1160 .3420 .75 2.51 |
|
Al2o .6963 .1160 .3420 .25 2.51 |
|
Si2m .6964 .8838 .3426 .75 2.50 |
|
Al2m .6964 .8838 .3426 .25 2.50 |
|
Oa1 .0002 .1390 .9995 4.42 |
|
Oa2 .6072 .9999 .2850 3.43 |
|
Obo .8238 .1345 .2242 5.31 |
|
Obm .8239 .8654 .2252 5.35 |
|
Oco .0266 .3041 .2534 4.61 |
|
Ocm .0264 .6957 .2525 4.60 |
|
Odo .1882 .1236 .4050 4.52 |
|
Odm .1875 .8761 .4056 4.49 |
|
|
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|
| |
|
Villamaninite |
|
King H E, Prewitt C T |
|
American Mineralogist 64 (1979) 1265-1271 |
|
Structure and symmetry of CuS2 (pyrite structure) |
|
_database_code_amcsd 0000755 |
|
5.7891 5.7891 5.7891 90 90 90 Pa3 |
|
atom x y z B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Cu 0 0 0 0.00732 0.00732 0.00732 0.00032 0.00032 0.00032 |
|
S .39878 .39878 .39878 0.00635 0.00635 0.00635 -.00085 -.00085 -.00085 |
|
|
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|
| |
|
Quartz |
|
Levien L, Prewitt C T, Weidner D J |
|
American Mineralogist 65 (1980) 920-930 |
|
Structure and elastic properties of quartz at pressure |
|
P = 1 atm |
|
_database_code_amcsd 0000789 |
|
4.916 4.916 5.4054 90 90 120 *P3_221 |
|
0 0 .666666667 |
|
atom x y z B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Si .4697 0 0 .0093 .0078 .0049 .0039 -.00001 -.00002 |
|
O .4135 .2669 .1191 .0190 .0144 .0083 .0106 -.00250 -.0035 |
|
|
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View JMOL 3-D Structure
|
| |
|
Quartz |
|
Levien L, Prewitt C T, Weidner D J |
|
American Mineralogist 65 (1980) 920-930 |
|
Structure and elastic properties of quartz at pressure |
|
P = 20.7 kbar |
|
_database_code_amcsd 0000790 |
|
4.8362 4.8362 5.3439 90 90 120 *P3_221 |
|
0 0 .666666667 |
|
atom x y z B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Si .4630 0 0 .0070 .0057 .0035 .0029 .0002 .0004 |
|
O .4111 .2795 .1095 .0148 .0108 .0076 .0075 -.0034 -.0029 |
|
|
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View JMOL 3-D Structure
|
| |
|
Quartz |
|
Levien L, Prewitt C T, Weidner D J |
|
American Mineralogist 65 (1980) 920-930 |
|
Structure and elastic properties of quartz at pressure |
|
P = 37.6 kbar |
|
_database_code_amcsd 0000791 |
|
4.7736 4.7736 5.301 90 90 120 *P3_221 |
|
0 0 .666666667 |
|
atom x y z B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Si .4581 0 0 0.0079 0.0068 0.0035 0.0034 -0.0005 -0.0010 |
|
O .4079 .2867 .1039 0.0155 0.0123 0.0069 0.0075 -0.0040 -0.0032 |
|
|
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|
| |
|
Quartz |
|
Levien L, Prewitt C T, Weidner D J |
|
American Mineralogist 65 (1980) 920-930 |
|
Structure and elastic properties of quartz at pressure |
|
P = 48.6 kbar |
|
_database_code_amcsd 0000792 |
|
4.739 4.739 5.279 90 90 120 *P3_221 |
|
0 0 .666666667 |
|
atom x y z B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Si .4551 0 0 0.0087 0.0070 0.0039 0.0035 -0.0003 -0.0006 |
|
O .4061 .2912 .1012 0.0150 0.0128 0.0065 0.0078 -0.0042 -0.0031 |
|
|
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|
| |
|
Quartz |
|
Levien L, Prewitt C T, Weidner D J |
|
American Mineralogist 65 (1980) 920-930 |
|
Structure and elastic properties of quartz at pressure |
|
P = 55.8 kbar |
|
_database_code_amcsd 0000793 |
|
4.722 4.722 5.267 90 90 120 *P3_221 |
|
0 0 .666666667 |
|
atom x y z B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Si .4537 0 0 0.0082 0.0074 0.0036 0.0037 -0.0002 -0.0004 |
|
O .4047 .2926 .0998 0.0153 0.0117 0.0062 0.0079 -0.0032 -0.0030 |
|
|
| Download AMC data (View Text File)
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|
| |
|
Quartz |
|
Levien L, Prewitt C T, Weidner D J |
|
American Mineralogist 65 (1980) 920-930 |
|
Structure and elastic properties of quartz at pressure |
|
P = 61.4 kbar |
|
_database_code_amcsd 0000794 |
|
4.702 4.702 5.256 90 90 120 *P3_221 |
|
0 0 .666666667 |
|
atom x y z B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Si .4526 0 0 0.0084 0.0069 0.0039 0.0035 -0.0002 -0.0004 |
|
O .4034 .2952 .0987 0.0148 0.0121 0.0064 0.0080 -0.0027 -0.0026 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Diopside |
|
Levien L, Prewitt C T |
|
American Mineralogist 66 (1981) 315-323 |
|
High-pressure structural study of diopside |
|
P = 1 atm |
|
pyroxene |
|
_database_code_amcsd 0000811 |
|
9.7456 8.9198 5.2516 90 105.86 90 C2/c |
|
atom x y z B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Si .28627 .09330 .22936 .00097 .00119 .0031 -.00005 .00040 -.00007 |
|
Mg1 0 .90814 .25 .00113 .00113 .0030 0 .00023 0 |
|
Ca2 0 .30144 .25 .00224 .00164 .0047 0 -.00015 0 |
|
O1 .11550 .08728 .14220 .00114 .00192 .0047 .00008 .00041 .00017 |
|
O2 .36136 .25013 .31830 .00221 .00172 .0059 -.00039 .00080 -.00030 |
|
O3 .35083 .01759 .99530 .00147 .00215 .0048 -.00003 .00080 -.00084 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Diopside |
|
Levien L, Prewitt C T |
|
American Mineralogist 66 (1981) 315-323 |
|
High-pressure structural study of diopside |
|
P = 23.6 kbar |
|
pyroxene |
|
_database_code_amcsd 0000812 |
|
9.6809 8.847 5.2169 90 105.57 90 C2/c |
|
atom x y z B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Si .28637 .0941 .2285 .00104 .0016 .0038 -.00004 .0006 -.0003 |
|
Mg1 0 .9092 .25 .00140 .0008 .0036 0 .0001 0 |
|
Ca2 0 .3026 .25 .00236 .0008 .0053 0 -.0001 0 |
|
O1 .1152 .0864 .1420 .00140 .0001 .0060 0 .0001 .0002 |
|
O2 .3609 .2515 .3192 .00230 .0027 .0046 -.00030 .0007 -.0003 |
|
O3 .3517 .0185 .9921 .00160 .0025 .0040 -.00020 .0006 -.0009 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Diopside |
|
Levien L, Prewitt C T |
|
American Mineralogist 66 (1981) 315-323 |
|
High-pressure structural study of diopside |
|
P = 35.2 kbar |
|
pyroxene |
|
_database_code_amcsd 0000813 |
|
9.656 8.813 5.2026 90 105.49 90 C2/c |
|
atom x y z B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Si .28643 .09420 .2282 .0008 .0013 .0029 -.00011 .0004 -.00009 |
|
Mg1 0 .90900 .25 .0009 .0012 .0028 0 .0004 0 |
|
Ca2 0 .30333 .25 .0020 .0016 .0044 0 .0001 0 |
|
O1 .1153 .0879 .1422 .0014 .0016 .0041 0 .0004 0 |
|
O2 .3608 .2529 .3196 .0015 .0016 .0058 -.00050 .0006 -.00040 |
|
O3 .3525 .0202 .9907 .0016 .0020 .0041 0 .0011 -.00090 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Diopside |
|
Levien L, Prewitt C T |
|
American Mineralogist 66 (1981) 315-323 |
|
High-pressure structural study of diopside |
|
P = 45.5 kbar |
|
pyroxene |
|
_database_code_amcsd 0000814 |
|
9.630 8.785 5.1895 90 105.37 90 C2/c |
|
atom x y z B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Si .2863 .09449 .2279 .0008 .0011 .0026 -.00014 .0004 -.0001 |
|
Mg1 0 .90940 .25 .0009 .0011 .0024 0 .0003 0 |
|
Ca2 0 .30378 .25 .0020 .0013 .0039 0 0 0 |
|
O1 .1150 .0879 .1421 .0010 .0016 .0044 .00010 .0006 0 |
|
O2 .3611 .2534 .3201 .0014 .0019 .0057 -.00060 .0012 -.0004 |
|
O3 .3530 .0207 .9901 .0010 .0021 .0038 -.00030 .0008 -.0009 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Diopside |
|
Levien L, Prewitt C T |
|
American Mineralogist 66 (1981) 315-323 |
|
High-pressure structural study of diopside |
|
P = 53.0 kbar |
|
pyroxene |
|
_database_code_amcsd 0000815 |
|
9.612 8.765 5.1793 90 105.32 90 C2/c |
|
atom x y z B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Si .2864 .0946 .2279 .0008 .0013 .0031 -.00011 .0004 -.0003 |
|
Mg1 0 .9097 .25 .0011 .0014 .0028 0 .0003 0 |
|
Ca2 0 .3040 .25 .0021 .0016 .0041 0 0 0 |
|
O1 .1147 .0880 .1414 .0014 .0018 .0046 .00010 .0008 -.0005 |
|
O2 .3608 .2542 .3212 .0015 .0019 .0050 -.00030 .0004 -.0003 |
|
O3 .3527 .0213 .9889 .0016 .0020 .0039 -.00010 .0006 -.0005 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Coesite |
|
Levien L, Prewitt C T |
|
American Mineralogist 66 (1981) 324-333 |
|
High-pressure crystal structure and compressibility of coesite |
|
P = 1 atm isotropic refinement |
|
_database_code_amcsd 0000816 |
|
7.1356 12.3692 7.1736 90 120.34 90 C2/c |
|
atom x y z Biso |
|
Si1 .14033 .10833 .07227 0.41 |
|
Si2 .50682 .15799 .54077 0.40 |
|
O1 0 0 0 0.71 |
|
O2 .5 .1163 .75 0.68 |
|
O3 .2660 .1234 .9401 0.79 |
|
O4 .3114 .1038 .3282 0.81 |
|
O5 .0172 .2117 .4782 0.75 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Coesite |
|
Levien L, Prewitt C T |
|
American Mineralogist 66 (1981) 324-333 |
|
High-pressure crystal structure and compressibility of coesite |
|
P = 1 atm anisotropic refinement |
|
_database_code_amcsd 0000817 |
|
7.1356 12.3692 7.1736 90 120.34 90 C2/c |
|
atom x y z B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Si1 .14035 .10833 .07230 .00300 .00065 .0028 -.00028 .00152 -.00019 |
|
Si2 .50674 .15796 .54072 .00329 .00074 .0024 -.00011 .00160 -.00008 |
|
O1 0 0 0 .0050 .00064 .0056 -.00060 .00220 -.00030 |
|
O2 .5 .11634 .75 .0066 .00121 .0035 0 .00340 0 |
|
O3 .2661 .12324 .9401 .0050 .00160 .0055 -.00048 .00370 -.00024 |
|
O4 .3114 .10378 .3280 .0060 .00152 .0031 -.00063 .00110 -.00046 |
|
O5 .0175 .21177 .4784 .0053 .00077 .0068 -.00001 .00330 .00015 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Coesite |
|
Levien L, Prewitt C T |
|
American Mineralogist 66 (1981) 324-333 |
|
High-pressure crystal structure and compressibility of coesite |
|
P = 21.8 kbar |
|
_database_code_amcsd 0000818 |
|
7.0692 12.306 7.1462 90 120.53 90 C2/c |
|
atom x y z Biso |
|
Si1 .1385 .1089 .0714 0.42 |
|
Si2 .5078 .1578 .5426 0.41 |
|
O1 0 0 0 0.90 |
|
O2 .5 .1124 .75 0.64 |
|
O3 .2605 .1259 .9346 0.66 |
|
O4 .3144 .1020 .3266 0.76 |
|
O5 .0217 .2123 .4745 0.82 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Coesite |
|
Levien L, Prewitt C T |
|
American Mineralogist 66 (1981) 324-333 |
|
High-pressure crystal structure and compressibility of coesite |
|
P = 31.5 kbar |
|
_database_code_amcsd 0000819 |
|
7.0407 12.279 7.1342 90 120.610 90 C2/c |
|
atom x y z Biso |
|
Si1 .1378 .1093 .0711 0.44 |
|
Si2 .5081 .1576 .5434 0.43 |
|
O1 0 0 0 0.91 |
|
O2 .5 .1107 .75 0.69 |
|
O3 .2576 .1272 .9320 0.67 |
|
O4 .3157 .1020 .3263 0.76 |
|
O5 .0234 .2126 .4728 0.82 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Coesite |
|
Levien L, Prewitt C T |
|
American Mineralogist 66 (1981) 324-333 |
|
High-pressure crystal structure and compressibility of coesite |
|
P = 38.7 kbar |
|
_database_code_amcsd 0000820 |
|
7.0213 12.260 7.1252 90 120.66 90 C2/c |
|
atom x y z Biso |
|
Si1 .1374 .1095 .0707 0.40 |
|
Si2 .5085 .1572 .5439 0.38 |
|
O1 0 0 0 0.90 |
|
O2 .5 .1095 .75 0.55 |
|
O3 .2558 .1279 .9302 0.62 |
|
O4 .3167 .1006 .3257 0.73 |
|
O5 .0246 .2135 .4724 0.79 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Coesite |
|
Levien L, Prewitt C T |
|
American Mineralogist 66 (1981) 324-333 |
|
High-pressure crystal structure and compressibility of coesite |
|
P = 46.0 kbar |
|
_database_code_amcsd 0000821 |
|
7.0042 12.246 7.1177 90 120.7 90 C2/c |
|
atom x y z Biso |
|
Si1 .1370 .1098 .0704 0.38 |
|
Si2 .5085 .1576 .5441 0.35 |
|
O1 0 0 0 1.03 |
|
O2 .5 .1091 .75 0.64 |
|
O3 .2543 .1291 .9284 0.57 |
|
O4 .3179 .1006 .3251 0.74 |
|
O5 .0264 .2129 .4719 0.80 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Coesite |
|
Levien L, Prewitt C T |
|
American Mineralogist 66 (1981) 324-333 |
|
High-pressure crystal structure and compressibility of coesite |
|
P = 51.9 kbar |
|
_database_code_amcsd 0000822 |
|
6.9897 12.233 7.1112 90 120.74 90 C2/c |
|
atom x y z Biso |
|
Si1 .1369 .1101 .0704 0.41 |
|
Si2 .5087 .1574 .5446 0.38 |
|
O1 0 0 0 0.94 |
|
O2 .5 .1085 .75 0.55 |
|
O3 .2540 .1298 .9282 0.62 |
|
O4 .3187 .1005 .3251 0.74 |
|
O5 .0275 .2126 .4714 0.80 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Wadeite |
|
Swanson D K, Prewitt C T |
|
American Mineralogist 68 (1983) 581-585 |
|
The crystal structure of K2SiSi3O9 |
|
Note: B(1,2) for K and Si1 have been changed to match symmetry constraints |
|
_database_code_amcsd 0000896 |
|
6.612 6.612 9.510 90 90 120 P6_3/m |
|
atom x y z B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
K 1/3 2/3 .05778 0.01414 0.01414 0.00261 0.00707 0 0 |
|
Si1 0 0 0 0.00448 0.00448 0.00069 0.00224 0 0 |
|
Si2 .36532 .23343 .25 0.00216 0.00265 0.00094 0.00121 0 0 |
|
O1 .49150 .07339 .25 0.00306 0.00399 0.00286 0.00219 0 0 |
|
O2 .23203 .20907 .10611 0.00521 0.00481 0.00140 0.00231 -.00141 -.00082 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Fluororichterite |
| |
Cameron M, Sueno S, Papike J J, Prewitt C T |
|
American Mineralogist 68 (1983) 924-943 |
|
High temperature crystal chemistry of K and Na fluor-richterites |
|
Na, 24 deg C |
|
_database_code_amcsd 0000912 |
|
9.938 17.952 5.258 90 106.62 90 I2/m |
|
atom x y z B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Si1 .281295 .915615 .985984 .001165 .000293 .004015 .000038 .000674 .000016 |
|
Si2 .287536 .828860 .486283 .001172 .000347 .003915 .000096 .000586 .000046 |
|
Mg1 0 .911155 .5 .001551 .000372 .004877 0 .000957 0 |
|
Mg2 0 .821195 0 .001585 .000439 .005896 0 .000656 0 |
|
Mg3 0 0 0 .001568 .000309 .004508 0 .000951 0 |
|
Na 0 .724328 .5 .003405 .000610 .006387 0 -.000642 0 |
|
Ca 0 .724328 .5 .003405 .000610 .006387 0 -.000642 0 |
|
K .475620 .986849 .536544 .011674 .002323 .023153 -.002238 -.008467 .001005 |
|
O1 .113197 .915735 .895138 .001336 .000399 .006160 -.000009 .000689 .000029 |
|
O2 .118834 .832357 .392227 .001499 .000552 .005163 .000026 .000708 -.000281 |
|
F3 .103057 0 .391039 .002283 .000507 .005936 0 .000354 0 |
|
O4 .361302 .750988 .567769 .002676 .000538 .007022 .000436 .001278 .000263 |
|
O5 .349210 .869419 .258496 .001790 .000719 .006791 .000007 .001025 .000771 |
|
O6 .344776 .883070 .756179 .002200 .000688 .006326 -.000075 .001429 -.000814 |
|
O7 .343561 0 .053998 .002071 .000321 .009710 0 .000561 0 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Fluororichterite |
| |
Cameron M, Sueno S, Papike J J, Prewitt C T |
|
American Mineralogist 68 (1983) 924-943 |
|
High temperature crystal chemistry of K and Na fluor-richterites |
|
Na fluor-richterite 400C |
|
_database_code_amcsd 0000913 |
|
9.979 18.036 5.270 90 106.71 90 I2/m |
|
atom x y z B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Si1 .280399 .915874 .985783 .002212 .000596 .007001 .000089 .001141 -.000003 |
|
Si2 .287218 .829369 .486744 .002404 .000712 .006998 .000196 .001035 .000038 |
|
Mg1 0 .910867 .5 .003075 .000816 .008561 0 .001478 0 |
|
Mg2 0 .820556 0 .003052 .000843 .010557 0 .014390 0 |
|
Mg3 0 0 0 .003076 .000646 .008417 0 .001857 0 |
|
Na 0 .723943 .5 .007284 .001104 .014194 0 -.001655 0 |
|
Ca 0 .723943 .5 .007284 .001104 .014194 0 -.001655 0 |
|
K .471512 .988462 .539990 .017534 .003916 .048638 -.003753 -.014281 -.000011 |
|
O1 .113196 .915663 .895280 .002397 .000834 .008983 .000089 .000826 -.000254 |
|
O2 .119168 .832412 .392321 .002470 .001115 .009893 .000148 .001181 -.000453 |
|
F3 .102932 0 .390656 .004568 .001010 .013442 0 .001847 0 |
|
O4 .361387 .752077 .565024 .005110 .000961 .013364 .000892 .002072 .000533 |
|
O5 .347600 .870947 .260105 .003453 .001398 .011432 .000116 .001439 .001881 |
|
O6 .343863 .882143 .759688 .003826 .001390 .010031 -.000119 .002362 -.001602 |
|
O7 .341910 0 .048703 .003765 .000530 .022263 0 .001475 0 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Fluororichterite |
| |
Cameron M, Sueno S, Papike J J, Prewitt C T |
|
American Mineralogist 68 (1983) 924-943 |
|
High temperature crystal chemistry of K and Na fluor-richterites |
|
Na fluor-richterite 600C |
|
_database_code_amcsd 0000914 |
|
10.008 18.087 5.278 90 106.69 90 I2/m |
|
atom x y z B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Si1 .279891 .915946 .985702 .002800 .000736 .008939 0.000093 0.001567 -.000063 |
|
Si2 .287131 .829603 .486617 .002770 .000855 .009308 0.000245 0.001368 0.000096 |
|
Mg1 0 .910749 .5 .003871 .001000 .010734 0 0.001766 0 |
|
Mg2 0 .820152 0 .003976 .001073 .013237 0 0.001719 0 |
|
Mg3 0 0 0 .003925 .000799 .011714 0 0.002904 0 |
|
Na 0 .723597 .5 .009396 .001413 .018408 0 -.002370 0 |
|
Ca 0 .723597 .5 .009396 .001413 .018408 0 -.002370 0 |
|
K .470075 .988463 .542656 .019775 .004656 .052577 -.002971 -.013012 0.002437 |
|
O1 .113094 .915579 .895356 .002979 .000984 .012620 0.000201 0.001626 -.000194 |
|
O2 .119132 .832334 .392170 .003301 .001389 .011667 0.000181 0.001258 -.000490 |
|
F3 .103301 0 .390878 .005529 .001260 .018094 0 0.002044 0 |
|
O4 .361948 .752636 .564131 .006453 .001142 .017670 0.001132 0.002957 0.000571 |
|
O5 .347232 .871696 .260310 .004116 .001736 .014426 0.000136 0.002453 0.002115 |
|
O6 .343310 .882197 .759953 .004584 .001696 .014273 -.000037 0.002856 -.002037 |
|
O7 .341288 0 .045692 .004690 .000680 .026755 0 0.001558 0 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Fluororichterite |
| |
Cameron M, Sueno S, Papike J J, Prewitt C T |
|
American Mineralogist 68 (1983) 924-943 |
|
High temperature crystal chemistry of K and Na fluor-richterites |
|
Na fluor-richterite 800C |
|
_database_code_amcsd 0000915 |
|
10.032 18.131 5.284 90 106.7 90 I2/m |
|
atom x y z B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Si1 .279351 .916091 .985628 .003265 .000854 .011115 0.000099 0.001800 -.000125 |
|
Si2 .286891 .829825 .486654 .003490 .001003 .010967 0.000384 0.001741 0.000212 |
|
Mg1 0 .910486 .5 .004453 .001198 .013517 0 0.001825 0 |
|
Mg2 0 .819634 0 .004885 .001328 .015056 0 0.001936 0 |
|
Mg3 0 0 0 .005089 .001087 .014447 0 0.004238 0 |
|
Na 0 .723454 .5 .011438 .001648 .022841 0 -.003115 0 |
|
Ca 0 .723454 .5 .011438 .001648 .022841 0 -.003115 0 |
|
K .469233 .991334 .548098 .023289 .007652 .056224 -.006404 -.011892 0.002821 |
|
O1 .113129 .915249 .895183 .003351 .001240 .015539 0.000164 0.001421 -.000301 |
|
O2 .119610 .832196 .391848 .003880 .001597 .013276 0.000229 0.001081 -.000472 |
|
F3 .103100 0 .391519 .007067 .001670 .020922 0 0.002355 0 |
|
O4 .361824 .753412 .562946 .007952 .001247 .022929 0.001471 0.003830 0.000630 |
|
O5 .346025 .872263 .260349 .005107 .002088 .016915 0.000280 0.002489 0.002309 |
|
O6 .342653 .881909 .760649 .005756 .001980 .016465 0.000045 0.003859 -.002287 |
|
O7 .340170 0 .044083 .005911 .000785 .029764 0 0.001859 0 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Fluororichterite |
| |
Cameron M, Sueno S, Papike J J, Prewitt C T |
|
American Mineralogist 68 (1983) 924-943 |
|
High temperature crystal chemistry of K and Na fluor-richterites |
|
Na fluor-richterite 900C |
|
_database_code_amcsd 0000916 |
|
10.043 18.149 5.286 90 106.69 90 I2/m |
|
atom x y z B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Si1 .279395 .916186 .985718 .003798 .001085 .013080 0.000107 0.003004 -.000159 |
|
Si2 .287005 .829880 .487442 .004195 .001203 .012679 0.000259 0.003161 0.000012 |
|
Mg1 0 .910418 .5 .005453 .001459 .015312 0 0.003529 0 |
|
Mg2 0 .819395 0 .005538 .001519 .017567 0 0.003290 0 |
|
Mg3 0 0 0 .005572 .001311 .017792 0 0.005865 0 |
|
Na 0 .723460 .5 .013004 .001921 .025278 0 -.001699 0 |
|
Ca 0 .723460 .5 .013004 .001921 .025278 0 -.001699 0 |
|
K .467104 .988723 .552547 .025343 .008954 .063307 -.002776 -.013009 -.000704 |
|
O1 .112887 .915169 .895422 .004713 .001447 .016057 -.000037 0.004119 -.000078 |
|
O2 .119569 .832030 .391908 .004427 .001863 .016393 0.000175 0.002257 -.000281 |
|
F3 .102901 0 .392338 .007932 .001803 .026652 0 0.003935 0 |
|
O4 .362509 .753329 .565022 .008848 .001465 .026455 0.001275 0.006289 0.000093 |
|
O5 .346180 .872464 .262337 .005742 .002315 .018274 0.000142 0.003459 0.002516 |
|
O6 .342153 .881366 .760241 .006715 .002239 .017956 0.000121 0.004468 -.002203 |
|
O7 .340252 0 .041793 .006706 .000982 .034537 0 0.002717 0 |
|
|
| Download AMC data (View Text File)
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Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Fluororichterite |
| |
Cameron M, Sueno S, Papike J J, Prewitt C T |
|
American Mineralogist 68 (1983) 924-943 |
|
High temperature crystal chemistry of K and Na fluor-richterites |
|
K fluor-richterite 24C |
|
_database_code_amcsd 0000917 |
|
9.992 17.972 5.260 90 105.80 90 I2/m |
|
atom x y z B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Si1 .277177 .915164 .976889 .001095 .000282 .004242 0.000112 0.000365 -.000031 |
|
Si2 .285783 .828490 .480458 .001027 .000368 .003157 0.000032 0.000163 0.000003 |
|
Mg1 0 .910661 .5 .001473 .000420 .003342 0 0.000826 0 |
|
Mg2 0 .820963 0 .001677 .000364 .006682 0 0.000378 0 |
|
Mg3 0 0 0 .001491 .000297 .005811 0 0.000376 0 |
|
Na 0 .722749 .5 .003126 .000442 .005277 0 -.000671 0 |
|
Ca 0 .722749 .5 .003126 .000442 .005277 0 -.000671 0 |
|
K .485063 0 .508330 .011784 .002096 .033346 0 -.013013 0 |
|
O1 .111233 .914972 .891862 .001153 .000407 .005131 0.000147 0.000661 -.000070 |
|
O2 .117991 .831357 .391820 .001306 .000561 .005132 -.000033 0.000801 -.000273 |
|
F3 .101463 0 .387457 .002033 .000527 .005912 0 -.000261 0 |
|
O4 .360995 .751464 .564110 .002198 .000592 .007003 0.000679 0.000676 -.000072 |
|
O5 .345376 .869705 .249609 .001928 .000694 .005886 -.000083 0.000857 0.000550 |
|
O6 .341760 .882593 .748649 .001509 .000690 .006636 -.000038 0.000815 -.000785 |
|
O7 .335861 0 .032844 .002422 .000239 .009342 0 -.000171 0 |
|
|
| Download AMC data (View Text File)
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Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Fluororichterite |
| |
Cameron M, Sueno S, Papike J J, Prewitt C T |
|
American Mineralogist 68 (1983) 924-943 |
|
High temperature crystal chemistry of K and Na fluor-richterites |
|
K fluor-richterite 400C |
|
_database_code_amcsd 0000918 |
|
10.041 18.056 5.272 90 105.83 90 I2/m |
|
atom x y z B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Si1 .276177 .915547 .977002 .002152 .000610 .007375 0.000065 0.001249 0.000004 |
|
Si2 .285421 .828897 .480690 .002103 .000651 .007030 0.000155 0.000645 0.000076 |
|
Mg1 0 .910209 .5 .003012 .000770 .008699 0 0.001242 0 |
|
Mg2 0 .820156 0 .002942 .000851 .010729 0 0.000563 0 |
|
Mg3 0 0 0 .003279 .000665 .008364 0 0.001268 0 |
|
Na 0 .722197 .5 .006764 .001053 .013550 0 -.001847 0 |
|
Ca 0 .722197 .5 .006764 .001053 .013550 0 -.001847 0 |
|
K .482215 0 .525314 .019383 .003020 .037572 0 -.014580 0 |
|
O1 .111184 .914716 .891798 .002381 .000907 .009824 0.000214 0.000497 -.000345 |
|
O2 .118032 .830999 .392406 .002599 .001165 .009653 0.000045 0.000920 -.000602 |
|
F3 .101850 0 .387746 .003860 .001389 .013062 0 0.000725 0 |
|
O4 .360771 .752215 .560540 .004456 .001012 .016637 0.001140 0.001538 0.000668 |
|
O5 .343679 .870759 .250588 .003484 .001174 .010428 -.000030 0.001148 0.001121 |
|
O6 .340387 .882039 .750258 .003505 .001433 .010172 -.000023 0.001676 -.001427 |
|
O7 .334334 0 .029711 .004427 .000546 .019861 0 0.000407 0 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Fluororichterite |
| |
Cameron M, Sueno S, Papike J J, Prewitt C T |
|
American Mineralogist 68 (1983) 924-943 |
|
High temperature crystal chemistry of K and Na fluor-richterites |
|
K fluor-richterite 600C |
|
_database_code_amcsd 0000919 |
|
10.070 18.106 5.278 90 105.83 90 I2/m |
|
atom x y z B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Si1 .275351 .915535 .976894 .002599 .000748 .008620 0.000014 0.000793 -.000067 |
|
Si2 .285122 .829132 .480556 .002882 .000854 .008677 0.000272 0.001229 0.000214 |
|
Mg1 0 .910039 .5 .003685 .001094 .011581 0 0.001635 0 |
|
Mg2 0 .819693 0 .003835 .001026 .012349 0 0.000444 0 |
|
Mg3 0 0 0 .003888 .000904 .010287 0 0.002755 0 |
|
Na 0 .721732 .5 .008572 .001392 .018030 0 -.002557 0 |
|
Ca 0 .721732 .5 .008572 .001392 .018030 0 -.002557 0 |
|
K .475912 0 .526849 .015684 .003378 .046114 0 -.011537 0 |
|
O1 .110445 .914716 .891434 .003356 .001189 .011769 0.000199 0.000850 -.000644 |
|
O2 .118650 .830848 .392283 .002842 .001461 .010712 0.000212 0.001230 -.000641 |
|
F3 .102545 0 .387396 .005636 .001653 .013664 0 0.001416 0 |
|
O4 .361498 .753143 .559350 .006705 .001211 .019387 0.001199 0.002843 0.000462 |
|
O5 .343231 .871667 .250219 .003840 .001715 .013446 0.000240 0.001495 0.001751 |
|
O6 .339558 .881909 .751789 .004426 .001762 .012399 -.000226 0.002982 -.001973 |
|
O7 .333076 0 .028690 .004975 .000731 .024596 0 0.001239 0 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Fluororichterite |
| |
Cameron M, Sueno S, Papike J J, Prewitt C T |
|
American Mineralogist 68 (1983) 924-943 |
|
High temperature crystal chemistry of K and Na fluor-richterites |
|
K fluor-richterite 800C |
|
_database_code_amcsd 0000920 |
|
10.104 18.159 5.285 90 105.85 90 I2/m |
|
atom x y z B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Si1 .274855 .915721 .976838 .003363 .000958 .011589 0.000165 0.001450 -.000065 |
|
Si2 .284752 .829345 .480509 .003443 .001032 .011063 0.000228 0.001318 0.000070 |
|
Mg1 0 .909825 .5 .004978 .001283 .013404 0 0.002046 0 |
|
Mg2 0 .819130 0 .004983 .001445 .017141 0 0.001634 0 |
|
Mg3 0 0 0 .005317 .001206 .015200 0 0.003631 0 |
|
Na 0 .721602 .5 .010752 .001719 .022644 0 -.003039 0 |
|
Ca 0 .721602 .5 .010752 .001719 .022644 0 -.003039 0 |
|
K .474736 0 .533448 .018746 .004231 .049215 0 -.011018 0 |
|
O1 .110823 .914582 .890979 .003808 .001446 .016465 0.000114 0.002123 -.000431 |
|
O2 .119256 .830623 .392625 .003670 .001663 .016113 0.000489 0.001099 -.000480 |
|
F3 .101383 0 .388422 .007002 .001815 .021222 0 0.000515 0 |
|
O4 .361346 .753736 .559120 .008197 .001371 .023242 0.001420 0.002941 0.000653 |
|
O5 .342041 .872215 .251104 .005330 .002035 .016180 0.000133 0.002114 0.002148 |
|
O6 .338652 .881436 .751406 .005038 .001985 .017666 -.000113 0.003241 -.002126 |
|
O7 .331460 0 .026425 .006405 .000947 .028009 0 0.002117 0 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
CaGeO3 |
| |
Sasaki S, Prewitt C T, Liebermann R C |
|
American Mineralogist 68 (1983) 1189-1198 |
|
The crystal structure of CaGeO3 perovskite and the crystal chemistry of the |
|
GdFeO3-type perovskites |
|
_database_code_amcsd 0000923 |
|
5.2607 5.2688 7.4452 90 90 90 Pbnm |
|
atom x y z B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Ca -.0051 .0283 .25 0.0046 0.0066 0.0030 -.0009 0 0 |
|
Ge 0 .5 0 0.0021 0.0025 0.0010 0 0 0 |
|
O1 .0606 .4916 .25 0.0036 0.0066 0.0015 0.0004 0 0 |
|
O2 .7157 .2830 .0320 0.0049 0.0048 0.0024 -.0016 0.0001 0.0017 |
|
|
| Download AMC data (View Text File)
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Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Ilmenite |
|
Wechsler B A, Prewitt C T |
|
American Mineralogist 69 (1984) 176-185 |
|
Crystal structure of ilmenite (FeTiO3) at high temperature and high pressure |
|
24 deg C |
|
_database_code_amcsd 0000925 |
|
5.0884 5.0884 14.0855 90 90 120 R-3 |
|
atom x y z Biso |
|
Fe 0 0 .35537 0.582 |
|
Ti 0 0 .14640 0.458 |
|
O .31743 .02332 .24506 0.580 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Ilmenite |
|
Wechsler B A, Prewitt C T |
|
American Mineralogist 69 (1984) 176-185 |
|
Crystal structure of ilmenite (FeTiO3) at high temperature and high pressure |
|
400 deg C |
|
_database_code_amcsd 0000926 |
|
5.108 5.108 14.1287 90 90 120 R-3 |
|
atom x y z Biso |
|
Fe 0 0 .35605 1.17 |
|
Ti 0 0 .14676 0.87 |
|
O .31796 .02432 .24479 1.06 |
|
|
| Download AMC data (View Text File)
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|
| |
|
Ilmenite |
|
Wechsler B A, Prewitt C T |
|
American Mineralogist 69 (1984) 176-185 |
|
Crystal structure of ilmenite (FeTiO3) at high temperature and high pressure |
|
600 deg C |
|
_database_code_amcsd 0000927 |
|
5.1182 5.1182 14.1566 90 90 120 R-3 |
|
atom x y z Biso |
|
Fe 0 0 .35650 1.51 |
|
Ti 0 0 .14696 1.10 |
|
O .31864 .02438 .24479 1.31 |
|
|
| Download AMC data (View Text File)
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|
| |
|
Ilmenite |
|
Wechsler B A, Prewitt C T |
|
American Mineralogist 69 (1984) 176-185 |
|
Crystal structure of ilmenite (FeTiO3) at high temperature and high pressure |
|
800 deg C |
|
_database_code_amcsd 0000928 |
|
5.128 5.128 14.187 90 90 120 R-3 |
|
atom x y z Biso |
|
Fe 0 0 .35689 1.86 |
|
Ti 0 0 .14722 1.32 |
|
O .31919 .02499 .24496 1.65 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Ilmenite |
|
Wechsler B A, Prewitt C T |
|
American Mineralogist 69 (1984) 176-185 |
|
Crystal structure of ilmenite (FeTiO3) at high temperature and high pressure |
|
1050 deg C |
|
_database_code_amcsd 0000929 |
|
5.1412 5.1412 14.225 90 90 120 R-3 |
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atom x y z Biso |
|
Fe 0 0 .35732 2.37 |
|
Ti 0 0 .14748 1.61 |
|
O .31867 .02491 .24475 1.99 |
|
|
| Download AMC data (View Text File)
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Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Ilmenite |
|
Wechsler B A, Prewitt C T |
|
American Mineralogist 69 (1984) 176-185 |
|
Crystal structure of ilmenite (FeTiO3) at high temperature and high pressure |
|
room temperature after heating |
|
_database_code_amcsd 0000930 |
|
5.0889 5.0889 14.0933 90 90 120 R-3 |
|
atom x y z Biso |
|
Fe 0 0 .35542 0.57 |
|
Ti 0 0 .14645 0.47 |
|
O .31745 .02345 .24485 0.58 |
|
|
| Download AMC data (View Text File)
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Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Ilmenite |
|
Wechsler B A, Prewitt C T |
|
American Mineralogist 69 (1984) 176-185 |
|
Crystal structure of ilmenite (FeTiO3) at high temperature and high pressure |
|
1 atm |
|
_database_code_amcsd 0000931 |
|
5.0875 5.0875 14.0827 90 90 120 R-3 |
|
atom x y z Biso |
|
Fe 0 0 .35540 0.625 |
|
Ti 0 0 .14638 0.505 |
|
O .31719 .02340 .24502 0.620 |
|
|
| Download AMC data (View Text File)
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Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Ilmenite |
|
Wechsler B A, Prewitt C T |
|
American Mineralogist 69 (1984) 176-185 |
|
Crystal structure of ilmenite (FeTiO3) at high temperature and high pressure |
|
25.4 kbar |
|
_database_code_amcsd 0000932 |
|
5.0691 5.0691 13.9849 90 90 120 R-3 |
|
atom x y z Biso |
|
Fe 0 0 .35562 0.68 |
|
Ti 0 0 .14637 0.53 |
|
O .31596 .02301 .24537 0.61 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Ilmenite |
|
Wechsler B A, Prewitt C T |
|
American Mineralogist 69 (1984) 176-185 |
|
Crystal structure of ilmenite (FeTiO3) at high temperature and high pressure |
|
34.6 kbar |
|
_database_code_amcsd 0000933 |
|
5.0635 5.0635 13.9518 90 90 120 R-3 |
|
atom x y z Biso |
|
Fe 0 0 .35530 0.63 |
|
Ti 0 0 .14650 0.50 |
|
O .31657 .02284 .24520 0.63 |
|
|
| Download AMC data (View Text File)
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Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Ilmenite |
|
Wechsler B A, Prewitt C T |
|
American Mineralogist 69 (1984) 176-185 |
|
Crystal structure of ilmenite (FeTiO3) at high temperature and high pressure |
|
46.1 kbar |
|
_database_code_amcsd 0000934 |
|
5.0561 5.0561 13.9115 90 90 120 R-3 |
|
atom x y z Biso |
|
Fe 0 0 .35580 0.63 |
|
Ti 0 0 .14644 0.52 |
|
O .31649 .02165 .24545 0.65 |
|
|
| Download AMC data (View Text File)
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Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Clinoferrosilite |
|
Sueno S, Kimata M, Prewitt C T |
|
American Mineralogist 69 (1984) 264-269 |
|
The crystal structure of high clinoferrosilicate |
|
T = 1050 C |
|
_database_code_amcsd 0000936 |
|
9.928 9.179 5.338 90 110.20 90 C2/c |
|
atom x y z Biso |
|
Fe1 0 .9014 .25 2.03 |
|
Fe2 0 .2625 .25 2.84 |
|
Si .2962 .0852 .2708 1.90 |
|
O1 .1241 .0903 .1587 3.28 |
|
O2 .3747 .2398 .3616 2.23 |
|
O3 .3589 .0134 .0445 2.40 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Magnetite |
|
Wechsler B A, Lindsley D H, Prewitt C T |
|
American Mineralogist 69 (1984) 754-770 |
|
Crystal structure and cation distribution in titanomagnetites (Fe3-xTixO4) |
|
MT100-1350 |
|
_database_code_amcsd 0000945 |
|
8.3958 8.3958 8.3958 90 90 90 *Fd3m |
|
.125 .125 .125 |
|
atom x y z Biso |
|
FeA .125 .125 .125 0.37 |
|
FeB .5 .5 .5 0.47 |
|
O .2547 .2547 .2547 0.64 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Titanomagnetite |
| |
Wechsler B A, Lindsley D H, Prewitt C T |
|
American Mineralogist 69 (1984) 754-770 |
|
Crystal structure and cation distribution in titanomagnetites (Fe3-xTixO4) |
|
USP25-1350 |
|
_database_code_amcsd 0000946 |
|
8.4237 8.4237 8.4237 90 90 90 *Fd3m |
|
.125 .125 .125 |
|
atom x y z occ Biso |
|
FeA .125 .125 .125 0.46 |
|
FeB .5 .5 .5 .875 0.51 |
|
TiB .5 .5 .5 .125 0.51 |
|
O .25519 .25519 .25519 0.62 |
|
|
| Download AMC data (View Text File)
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Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Titanomagnetite |
| |
Wechsler B A, Lindsley D H, Prewitt C T |
|
American Mineralogist 69 (1984) 754-770 |
|
Crystal structure and cation distribution in titanomagnetites (Fe3-xTixO4) |
|
USP25-1350, 800A |
|
_database_code_amcsd 0000947 |
|
8.4236 8.4236 8.4236 90 90 90 *Fd3m |
|
.125 .125 .125 |
|
atom x y z occ Biso |
|
FeA .125 .125 .125 0.46 |
|
FeB .5 .5 .5 .875 0.41 |
|
TiB .5 .5 .5 .125 0.41 |
|
O .25520 .25520 .25520 0.65 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
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