|
Eveite |
 |
Moore P B, Smyth J R |
 |
American Mineralogist 53 (1968) 1841-1845 |
|
Crystal chemistry of the basic manganese arsenates: III. The crystal structure |
|
of eveite, Mn2(OH)(AsO4) |
|
_database_code_amcsd 0000183 |
|
8.57 8.77 6.27 90 90 90 Pnnm |
|
atom x y z Biso |
|
Mn1 0 0 .2464 0.98 |
|
Mn2 .3571 .1348 .5 1.21 |
|
As .2417 .2568 0 .33 |
|
OH1 .3859 .3722 .5 .46 |
|
O2 .4158 .3574 0 .66 |
|
O3 .1079 .3927 0 1.65 |
|
O4 .2204 .1464 .2205 .91 |
|
|
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|
| |
|
Forsterite |
|
Smyth J R, Hazen R M |
|
American Mineralogist 58 (1973) 588-593 |
|
The crystal structures of forsterite and hortonolite at several temperatures |
|
up to 900 C |
|
T = 25 C |
|
_database_code_amcsd 0000328 |
|
4.756 10.207 5.980 90 90 90 Pbnm |
|
atom x y z Biso |
|
Mg1 0 0 0 .26 |
|
Mg2 .9915 .2774 1/4 .22 |
|
Si .4262 .0940 1/4 .08 |
|
O1 .7657 .0913 1/4 .27 |
|
O2 .2215 .4474 1/4 .24 |
|
O3 .2777 .1628 .0331 .27 |
|
|
| Download AMC data (View Text File)
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|
| |
|
Forsterite |
|
Smyth J R, Hazen R M |
|
American Mineralogist 58 (1973) 588-593 |
|
The crystal structures of forsterite and hortonolite at several temperatures |
|
up to 900 C |
|
T = 300 C |
|
_database_code_amcsd 0000329 |
|
4.763 10.240 5.999 90 90 90 Pbnm |
|
atom x y z Biso |
|
Mg1 0 0 0 .60 |
|
Mg2 .9915 .2780 1/4 .57 |
|
Si .4257 .0939 1/4 .25 |
|
O1 .7657 .0910 1/4 .63 |
|
O2 .2177 .4492 1/4 .52 |
|
O3 .2806 .1619 .0347 .59 |
|
|
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|
| |
|
Forsterite |
|
Smyth J R, Hazen R M |
|
American Mineralogist 58 (1973) 588-593 |
|
The crystal structures of forsterite and hortonolite at several temperatures |
|
up to 900 C |
|
T = 600 C |
|
_database_code_amcsd 0000330 |
|
4.778 10.290 6.017 90 90 90 Pbnm |
|
atom x y z Biso |
|
Mg1 0 0 0 1.17 |
|
Mg2 .9919 .2785 1/4 1.14 |
|
Si .4257 .0941 1/4 .61 |
|
O1 .7637 .0906 1/4 1.10 |
|
O2 .2178 .4497 1/4 .95 |
|
O3 .2822 .1619 .0352 1.10 |
|
|
| Download AMC data (View Text File)
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|
| |
|
Forsterite |
|
Smyth J R, Hazen R M |
|
American Mineralogist 58 (1973) 588-593 |
|
The crystal structures of forsterite and hortonolite at several temperatures |
|
up to 900 C |
|
T = 900 C |
|
_database_code_amcsd 0000331 |
|
4.795 10.355 6.060 90 90 90 Pbnm |
|
atom x y z Biso |
|
Mg1 0 0 0 1.77 |
|
Mg2 .9924 .2795 1/4 1.69 |
|
Si .4263 .0943 1/4 .96 |
|
O1 .7631 .0914 1/4 1.59 |
|
O2 .2178 .4497 1/4 1.40 |
|
O3 .2843 .1629 .0359 1.72 |
|
|
| Download AMC data (View Text File)
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|
| |
|
Forsterite |
|
Smyth J R, Hazen R M |
|
American Mineralogist 58 (1973) 588-593 |
|
The crystal structures of forsterite and hortonolite at several temperatures |
|
up to 900 C |
|
Note: variety hortonolite |
|
T = 25 C |
|
_database_code_amcsd 0000332 |
|
4.798 10.387 6.055 90 90 90 Pbnm |
|
atom x y z occ Biso |
|
Fe1 0 0 0 .562 .44 |
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Mg1 0 0 0 .361 .44 |
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Mn1 0 0 0 .077 .44 |
|
Fe2 .9867 .2792 1/4 .538 .33 |
|
Mg2 .9867 .2792 1/4 .389 .33 |
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Mn2 .9867 .2792 1/4 .073 .33 |
|
Si .4287 .0957 1/4 .33 |
|
O1 .7661 .0918 1/4 .49 |
|
O2 .2127 .4514 1/4 .50 |
|
O3 .2844 .1633 .0357 .55 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Forsterite |
|
Smyth J R, Hazen R M |
|
American Mineralogist 58 (1973) 588-593 |
|
The crystal structures of forsterite and hortonolite at several temperatures |
|
up to 900 C |
|
Note: variety hortonolite |
|
T = 300 C |
|
_database_code_amcsd 0000333 |
|
4.822 10.456 6.101 90 90 90 Pbnm |
|
atom x y z occ Biso |
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Fe1 0 0 0 .582 1.52 |
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Mg1 0 0 0 .339 1.52 |
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Mn1 0 0 0 .079 1.52 |
|
Fe2 .9878 .2802 1/4 .518 1.23 |
|
Mg2 .9878 .2802 1/4 .411 1.23 |
|
Mn2 .9878 .2802 1/4 .071 1.23 |
|
Si .4289 .0958 1/4 .96 |
|
O1 .7632 .0926 1/4 1.29 |
|
O2 .2123 .4514 1/4 1.37 |
|
O3 .2853 .1631 .037 1.48 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Forsterite |
|
Smyth J R, Hazen R M |
|
American Mineralogist 58 (1973) 588-593 |
|
The crystal structures of forsterite and hortonolite at several temperatures |
|
up to 900 C |
|
Note: variety hortonolite |
|
T = 600 C |
|
_database_code_amcsd 0000334 |
|
4.838 10.492 6.136 90 90 90 Pbnm |
|
atom x y z occ Biso |
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Fe1 0 0 0 .583 2.37 |
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Mg1 0 0 0 .338 2.37 |
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Mn1 0 0 0 .079 2.37 |
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Fe2 .994 .2799 1/4 .517 1.69 |
|
Mg2 .994 .2799 1/4 .412 1.69 |
|
Mn2 .994 .2799 1/4 .071 1.69 |
|
Si .445 .0959 1/4 1.06 |
|
O1 .814 .0882 1/4 2.64 |
|
O2 .210 .4503 1/4 .89 |
|
O3 .280 .1615 .0447 1.84 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Forsterite |
|
Smyth J R, Hazen R M |
|
American Mineralogist 58 (1973) 588-593 |
|
The crystal structures of forsterite and hortonolite at several temperatures |
|
up to 900 C |
|
Note: variety hortonolite |
|
T = 900 C |
|
_database_code_amcsd 0000335 |
|
4.899 10.419 6.080 90 90 90 Pbnm |
|
atom x y z occ Biso |
|
Fe1 0 0 0 .564 1.02 |
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Mg1 0 0 0 .359 1.02 |
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Mn1 0 0 0 .077 1.02 |
|
Fe2 .9876 .2797 1/4 .536 .81 |
|
Mg2 .9876 .2797 1/4 .391 .81 |
|
Mn2 .9876 .2797 1/4 .073 .81 |
|
Si .4284 .0957 1/4 .69 |
|
O1 .7649 .0921 1/4 .98 |
|
O2 .2135 .4524 1/4 .91 |
|
O3 .2847 .1631 .0375 1.04 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Ferrosilite |
|
Smyth J R |
|
American Mineralogist 58 (1973) 636-648 |
|
An orthopyroxene structure up to 850 C |
|
T = 20 C |
|
_database_code_amcsd 0000362 |
|
18.337 8.971 5.232 90 90 90 Pbca |
|
atom x y z occ B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Sia .27182 .33967 .05188 .00033 .00153 .00520 -.00007 .00028 -.00038 |
|
Sib .47391 .33560 .79182 .00029 .00167 .00450 .00005 -.00002 .00025 |
|
Mg1 .37546 .65459 .87652 .574 .00041 .00164 .00477 .00000 -.00011 .00002 |
|
Fe1 .37546 .65459 .87652 .425 .00041 .00164 .00477 .00000 -.00011 .00002 |
|
Fe2 .37779 .48398 .39643 .906 .00041 .00223 .00529 -.00010 -.00052 .00011 |
|
Mg2 .37779 .48398 .39643 .062 .00041 .00223 .00529 -.00010 -.00052 .00011 |
|
Ca2 .37779 .48398 .39643 .032 .00041 .00223 .00529 -.00010 -.00052 .00011 |
|
O1a .18380 .33760 .0441 .00024 .00166 .00648 -.00001 -.00010 -.00011 |
|
O2a .31130 .49910 .0570 .00062 .00165 .00763 -.00022 -.00020 .00030 |
|
O3a .30230 .23470 -.1790 .00033 .00312 .00572 -.00029 .00012 -.00219 |
|
O1b .56230 .33610 .7910 .00025 .00238 .00475 -.00001 -.00021 .00037 |
|
O2b .43400 .48420 .6965 .00037 .00239 .00701 .00001 .00038 .00059 |
|
O3b .44750 .20340 .5880 .00030 .00338 .00368 .00031 -.00024 -.00104 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Ferrosilite |
|
Smyth J R |
|
American Mineralogist 58 (1973) 636-648 |
|
An orthopyroxene structure up to 850 C |
|
T = 175 C |
|
note temperature factors for O1b appear incorrect |
|
_database_code_amcsd 0000363 |
|
18.364 8.988 5.238 90 90 90 Pbca |
|
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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Mg1 .3754 .6543 .8783 .596 .000583 .002701 .006714 -.000084 -.000135 -.000074 |
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Fe1 .3754 .6543 .8783 .403 .000583 .002701 .006714 -.000084 -.000135 -.000074 |
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Fe2 .3777 .4844 .3715 .929 .000782 .003912 .008992 -.000065 -.000789 .000043 |
|
Mg2 .3777 .4844 .3715 .039 .000782 .003912 .008992 -.000065 -.000789 .000043 |
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Ca2 .3777 .4844 .3715 .032 .000782 .003912 .008992 -.000065 -.000789 .000043 |
|
Sia .2719 .3399 .0531 .000574 .002443 .008864 .000000 .000000 .000000 |
|
Sib .4740 .3356 .7917 .000669 .002702 .007043 -.000013 .000015 .000060 |
|
O1a .1834 .3374 .0454 .000724 .002893 .005861 -.000069 -.000110 -.000679 |
|
O2a .3114 .4980 .0616 .000777 .004073 .006437 -.000204 -.000125 -.001810 |
|
O3a .3025 .2353 -.1807 .000704 .005738 .011852 -.000807 .000111 .001840 |
|
O1b .5623 .3363 .7879 .000347 .003320 .006454 -.000225 -.000055 -.000378 |
|
O2b .4341 .4847 .6994 .000622 .004195 .006941 .000042 .000881 -.000909 |
|
O3b .4477 .2043 .5858 .000469 .004462 .012470 -.000278 -.000202 -.002190 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Ferrosilite |
|
Smyth J R |
|
American Mineralogist 58 (1973) 636-648 |
|
An orthopyroxene structure up to 850 C |
|
T = 280 C |
|
_database_code_amcsd 0000364 |
|
18.371 9 5.242 90 90 90 Pbca |
|
atom x y z occ B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Sia .2720 .3394 .0542 .00057 .00338 .00980 .00001 .00016 -.00020 |
|
Sib .4741 .3358 .7907 .00074 .00334 .00874 .00008 .00008 .00029 |
|
Mg1 .3753 .6540 .8799 .594 .00064 .00376 .00813 -.00008 -.00038 .00017 |
|
Fe1 .3753 .6540 .8799 .406 .00064 .00376 .00813 -.00008 -.00038 .00017 |
|
Fe2 .3776 .4848 .3738 .925 .00092 .00499 .01151 -.00017 -.00113 .00019 |
|
Mg2 .3776 .4848 .3738 .042 .00092 .00499 .01151 -.00017 -.00113 .00019 |
|
Ca2 .3776 .4848 .3738 .032 .00092 .00499 .01151 -.00017 -.00113 .00019 |
|
O1a .1832 .3376 .0476 .00072 .00360 .00794 -.00039 -.00053 -.00055 |
|
O2a .3116 .4967 .0634 .00095 .00488 .00938 .00028 .00033 -.00282 |
|
O3a .3024 .2367 -.1805 .00071 .00615 .01464 -.00084 -.00045 .00240 |
|
O1b .5624 .3366 .7867 .00089 .00374 .00902 -.00015 -.00063 -.00038 |
|
O2b .4342 .4845 .6997 .00080 .00392 .00720 .00004 .00121 -.00224 |
|
O3b .4477 .2059 .5831 .00055 .00545 .01367 -.00001 -.00062 -.00149 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Ferrosilite |
|
Smyth J R |
|
American Mineralogist 58 (1973) 636-648 |
|
An orthopyroxene structure up to 850 C |
|
T = 500 C |
|
_database_code_amcsd 0000365 |
|
18.429 9.028 5.26 90 90 90 Pbca |
|
atom x y z occ B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Sia .2719 .3392 .0572 .00074 .00458 .01369 -.00007 .00025 -.00033 |
|
Sib .4745 .3362 .7874 .00100 .00418 .01132 .00005 .00012 .00013 |
|
Mg1 .3752 .6532 .8841 .576 .00095 .00539 .01186 -.00012 -.00038 -.00022 |
|
Fe1 .3752 .6532 .8841 .423 .00095 .00539 .01186 -.00012 -.00038 -.00022 |
|
Fe2 .3772 .4850 .3777 .909 .00148 .00680 .01561 -.00021 -.00163 .00032 |
|
Mg2 .3772 .4850 .3777 .059 .00148 .00680 .01561 -.00021 -.00163 .00032 |
|
Ca2 .3772 .4850 .3777 .032 .00148 .00680 .01561 -.00021 -.00163 .00032 |
|
O1a .1841 .3377 .0522 .00085 .00521 .00883 .00010 -.00020 -.00048 |
|
O2a .3120 .4952 .0684 .00149 .00484 .01783 .00086 -.00002 -.00357 |
|
O3a .3019 .2374 -.1778 .00094 .01010 .01835 -.00142 -.00009 .00258 |
|
O1b .5627 .3384 .7859 .00133 .00551 .00957 -.00010 -.00081 -.00031 |
|
O2b .4345 .4831 .7031 .00134 .00515 .01200 -.00017 .00099 -.00159 |
|
O3b .4481 .2112 .5757 .00068 .00886 .01946 -.00027 -.00055 -.00373 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Ferrosilite |
|
Smyth J R |
|
American Mineralogist 58 (1973) 636-648 |
|
An orthopyroxene structure up to 850 C |
|
T = 700 C |
|
_database_code_amcsd 0000366 |
|
18.483 9.053 5.28 90 90 90 Pbca |
|
atom x y z occ B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Sia .2723 .3389 .0604 .00107 .00544 .01490 -.00018 .00013 -.00064 |
|
Sib .4749 .3365 .7833 .00119 .00726 .01101 -.00080 -.00077 -.00047 |
|
Mg1 .3746 .6520 .8879 .512 .00145 .00655 .01393 -.00011 -.00048 -.00026 |
|
Fe1 .3746 .6520 .8879 .488 .00145 .00655 .01393 -.00011 -.00048 -.00026 |
|
Fe2 .3769 .4860 .3832 .844 .00212 .00900 .02084 -.00036 -.00201 .00092 |
|
Mg2 .3769 .4860 .3832 .124 .00212 .00900 .02084 -.00036 -.00201 .00092 |
|
Ca2 .3769 .4860 .3832 .032 .00212 .00900 .02084 -.00036 -.00201 .00092 |
|
O1a .1841 .3377 .0578 .00230 .00342 .01129 .00264 .00114 -.00065 |
|
O2a .3124 .4945 .0730 .00215 .00688 .01747 .00088 .00121 -.00257 |
|
O3a .3007 .2380 -.1765 .00122 .01228 .02477 -.00061 -.00063 .00560 |
|
O1b .5617 .3400 .7810 .00175 .00659 .01157 .00014 .00000 -.00094 |
|
O2b .4345 .4843 .7045 .00182 .00739 .01837 .00059 .00160 .00026 |
|
O3b .4494 .2152 .5672 .00113 .01159 .02200 -.00038 -.00004 -.00287 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Ferrosilite |
|
Smyth J R |
|
American Mineralogist 58 (1973) 636-648 |
|
An orthopyroxene structure up to 850 C |
|
T = 850 C |
|
_database_code_amcsd 0000367 |
|
18.546 9.081 5.298 90 90 90 Pbca |
|
atom x y z occ Biso B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Mg1 .3746 .6514 .8919 .493 .00044 .00921 .01838 -.00031 -.00084 .00058 |
|
Fe1 .3746 .6514 .8919 .507 .00044 .00921 .01838 -.00031 -.00084 .00058 |
|
Fe2 .3767 .4856 .3905 .143 .00166 .01238 .02322 -.00024 -.00251 .00166 |
|
Mg2 .3767 .4856 .3905 .825 .00166 .01238 .02322 -.00024 -.00251 .00166 |
|
Ca2 .3767 .4856 .3905 .032 .00166 .01238 .02322 -.00024 -.00251 .00166 |
|
Sia .2720 .3389 .0644 .00095 .00846 .01348 .00010 -.00060 -.00024 |
|
Sib .4750 .3372 .7784 .00076 .00830 .01581 .00065 -.00001 .00083 |
|
O1a .1841 .3374 .0550 4.17 |
|
O2a .3126 .4950 .0773 3.13 |
|
O3a .2987 .2394 -.1724 3.11 |
|
O1b .5621 .3410 .7746 .00301 .01551 .02317 .00145 -.00388 .00171 |
|
O2b .4348 .4844 .7133 3.08 |
|
O3b .4504 .2228 .5529 3.49 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Clinohypersthene |
| |
Smyth J R |
|
American Mineralogist 59 (1974) 1069-1082 |
|
The high temperature crystal chemistry of clinohypersthene |
|
T = 20 C |
|
_database_code_amcsd 0000420 |
|
9.691 8.993 5.231 90 108.61 90 P2_1/c |
|
atom x y z occ Biso B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Fe1 .2506 .6539 .2263 .503 .34 .000611 .000814 .002942 .00014 .00073 .00032 |
|
Mg1 .2506 .6539 .2263 .497 .34 .000611 .000814 .002942 .00014 .00073 .00032 |
|
Fe2 .2569 .0154 .2230 .834 .54 .001480 .001823 .004830 .00023 .00039 .00009 |
|
Mg2 .2569 .0154 .2230 .134 .54 .001480 .001823 .004830 .00023 .00039 .00009 |
|
Ca2 .2569 .0154 .2230 .032 .54 .001480 .001823 .004830 .00023 .00039 .00009 |
|
SiA .0439 .3396 .2894 .25 .000388 .000965 .003298 .00002 .00046 -.00008 |
|
SiB .5524 .8355 .2377 .23 .000368 .000298 .003197 .00013 .00016 -.00067 |
|
O1A .8679 .3378 .1812 .39 .000426 .001616 .004940 -.00033 .00022 .00024 |
|
O2A .1235 .4976 .3354 .46 .001039 .001359 .007143 -.00081 .00154 -.00014 |
|
O3A .1039 .2703 .5929 .49 .001195 .002201 .004401 -.00040 .00124 .00071 |
|
O1B .3762 .8363 .1332 .48 .001145 .001155 .006332 -.00012 .00039 .00059 |
|
O2B .6313 .9838 .3822 .59 .002388 .001681 .005076 -.00013 .00178 -.00055 |
|
O3B .6054 .7007 .4724 .39 .002834 .001608 .004999 .00205 .00296 .00180 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Clinohypersthene |
| |
Smyth J R |
|
American Mineralogist 59 (1974) 1069-1082 |
|
The high temperature crystal chemistry of clinohypersthene |
|
T = 200 C |
|
_database_code_amcsd 0000421 |
|
9.709 9.008 5.234 90 108.80 90 P2_1/c |
|
atom x y z occ Biso B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Mg1 .2502 .6535 .2278 .520 .75 .002006 .003429 .006215 .00019 .00241 .00082 |
|
Fe1 .2502 .6535 .2278 .480 .75 .002006 .003429 .006215 .00019 .00241 .00082 |
|
Fe2 .2566 .0151 .2251 .852 1.04 .003386 .003805 .008207 .00042 .00208 .00031 |
|
Mg2 .2566 .0151 .2251 .116 1.04 .003386 .003805 .008207 .00042 .00208 .00031 |
|
Ca2 .2566 .0151 .2251 .032 1.04 .003386 .003805 .008207 .00042 .00208 .00031 |
|
SiA .0440 .3395 .2882 .71 .001946 .002672 .006277 -.00061 .00132 -.00040 |
|
SiB .5519 .8358 .2393 .69 .002194 .002156 .007339 -.00135 .00210 -.00102 |
|
O1A .8690 .3391 .1757 1.2 .003399 .003992 .009445 .00011 .00116 .00189 |
|
O2A .1257 .4939 .3416 .9 .001906 .003139 .011057 -.00007 .00280 -.00039 |
|
O3A .1035 .2660 .5874 1.0 .001731 .004085 .011697 -.00089 .00182 -.00216 |
|
O1B .3752 .8370 .1345 1.0 .003528 .003806 .004481 -.00078 .00139 -.00074 |
|
O2B .6323 .9809 .3829 1.4 .004292 .005206 .013643 -.00191 .00588 -.00053 |
|
O3B .6045 .7047 .4758 .6 .001608 .002791 .002636 -.00093 .00019 -.00083 |
|
|
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|
| |
|
Clinohypersthene |
| |
Smyth J R |
|
American Mineralogist 59 (1974) 1069-1082 |
|
The high temperature crystal chemistry of clinohypersthene |
|
T = 400 C |
|
_database_code_amcsd 0000422 |
|
9.720 9.027 5.248 90 100.88 90 P2_1/c |
|
atom x y z occ Biso B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Mg1 .2501 .6529 .2297 .522 1.07 .003641 .003024 .011965 .00151 .00333 .00167 |
|
Fe1 .2501 .6529 .2297 .478 1.07 .003641 .003024 .011965 .00151 .00333 .00167 |
|
Fe2 .2553 .0146 .2263 .854 1.46 .004866 .004352 .012260 .00056 .00164 -.00026 |
|
Mg2 .2553 .0146 .2263 .114 1.46 .004866 .004352 .012260 .00056 .00164 -.00026 |
|
Ca2 .2553 .0146 .2263 .032 1.46 .004866 .004352 .012260 .00056 .00164 -.00026 |
|
SiA .0442 .3391 .2845 .89 .002379 .003626 .007909 .00011 .00214 .00030 |
|
SiB .5512 .8364 .2432 .96 .003873 .002699 .008521 -.00100 .00291 -.00060 |
|
O1A .8691 .3388 .1748 1.1 .004618 .003003 .007735 .00141 .00168 .00179 |
|
O2A .1248 .4926 .3429 1.3 .004958 .001893 .017008 .00033 .00419 -.00304 |
|
O3A .1019 .2636 .5811 1.2 .003322 .003034 .016686 -.00006 .00363 -.00227 |
|
O1B .3753 .8378 .1345 1.0 .003698 .003650 .006743 -.00248 .00186 -.00086 |
|
O2B .6327 .9827 .3812 1.8 .004777 .007851 .012150 -.00107 .00269 .00413 |
|
O3B .6023 .7081 .4828 .8 .007482 .002667 .012787 .00099 .00769 .00020 |
|
|
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|
| |
|
Clinohypersthene |
| |
Smyth J R |
|
American Mineralogist 59 (1974) 1069-1082 |
|
The high temperature crystal chemistry of clinohypersthene |
|
T = 600 C |
|
_database_code_amcsd 0000423 |
|
9.762 9.046 5.268 90 109.16 90 P2_1/c |
|
atom x y z occ Biso B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Mg1 .2499 .6520 .2333 .507 1.83 .005684 .005000 .017576 -.00308 .00192 .00079 |
|
Fe1 .2499 .6520 .2333 .493 1.83 .005684 .005000 .017576 -.00308 .00192 .00079 |
|
Fe2 .2534 .0141 .2296 .839 2.16 .007707 .005459 .018326 -.00147 .00220 -.00022 |
|
Mg2 .2534 .0141 .2296 .129 2.16 .007707 .005459 .018326 -.00147 .00220 -.00022 |
|
Ca2 .2534 .0141 .2296 .032 2.16 .007707 .005459 .018326 -.00147 .00220 -.00022 |
|
SiA .0435 .3405 .2833 1.05 .003055 .002076 .013328 -.00146 .00141 .00054 |
|
SiB .5503 .8359 .2444 1.66 .004562 .007588 .011230 .00153 .00384 -.00353 |
|
O1A .8681 .3431 .1656 1.3 .005626 .003258 .014104 -.00205 .00548 .00191 |
|
O2A .1271 .4918 .3394 1.9 .004325 .004267 .028929 .00061 .00332 -.00874 |
|
O3A .0997 .2623 .5801 2.0 .003049 .010054 .019043 -.00221 .00322 -.00576 |
|
O1B .3783 .8325 .1361 1.9 .003417 .005797 .024729 .00121 .00237 -.00144 |
|
O2B .6290 .9825 .3799 1.9 .008121 .002736 .029036 -.00187 .01060 -.00015 |
|
O3B .6020 .7116 .4937 2.3 .006365 .010800 .020932 .00404 .00880 .00072 |
|
|
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|
| |
|
Clinohypersthene |
| |
Smyth J R |
|
American Mineralogist 59 (1974) 1069-1082 |
|
The high temperature crystal chemistry of clinohypersthene |
|
T = 700 C |
|
_database_code_amcsd 0000424 |
|
9.794 9.057 5.279 90 109.35 90 P2_1/c |
|
atom x y z occ Biso B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Mg1 .2466 .6522 .2319 .524 1.53 .005064 .004030 .015973 -.00176 .00244 .00161 |
|
Fe1 .2466 .6522 .2319 .476 1.53 .005064 .004030 .015973 -.00176 .00244 .00161 |
|
Fe2 .2539 .0142 .2326 .857 2.36 .007348 .007523 .019611 .00349 .00211 .00610 |
|
Mg2 .2539 .0142 .2326 .112 2.36 .007348 .007523 .019611 .00349 .00211 .00610 |
|
Ca2 .2539 .0142 .2326 .032 2.36 .007348 .007523 .019611 .00349 .00211 .00610 |
|
SiA .0431 .3479 .2783 1.26 |
|
SiB .5514 .8280 .2520 1.44 .007596 .008209 .025025 -.00480 .01058 -.00856 |
|
O1A .8624 .3326 .1567 1.5 |
|
O2A .1241 .4916 .3429 1.6 |
|
O3A .1035 .2631 .5666 1.9 .006323 .002895 .027413 -.00042 .01023 .00111 |
|
O1B .3828 .8406 .1457 2.3 |
|
O2B .6325 .9841 .3795 2.0 |
|
O3B .6001 .7129 .5048 2.2 .002523 .009647 .023550 .00197 .00223 -.00819 |
|
|
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|
| |
|
Clinohypersthene |
| |
Smyth J R |
|
American Mineralogist 59 (1974) 1069-1082 |
|
The high temperature crystal chemistry of clinohypersthene |
|
T = 760 C |
|
_database_code_amcsd 0000425 |
|
9.851 9.045 5.326 90 110.05 90 C2/c |
|
atom x y z occ Biso B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Mg1 0 .9006 .25 .521 1.92 .006007 .006100 .015020 .00000 .00185 .00000 |
|
Fe1 0 .9006 .25 .479 1.92 .006007 .006100 .015020 .00000 .00185 .00000 |
|
Fe2 0 .2628 .25 .853 2.80 .009516 .008437 .020258 .00000 .00264 .00000 |
|
Mg2 0 .2628 .25 .115 2.80 .009516 .008437 .020258 .00000 .00264 .00000 |
|
Ca2 0 .2628 .25 .032 2.80 .009516 .008437 .020258 .00000 .00264 .00000 |
|
Si .2965 .0888 .2690 1.67 .005575 .004683 .017513 -.00057 .00453 -.00068 |
|
O1 .1234 .0899 .1544 2.0 .006396 .006616 .014443 -.00082 .00260 .00018 |
|
O2 .3788 .2407 .3630 2.6 .010469 .003972 .035168 -.00212 .01100 -.00404 |
|
O3 .3510 .0092 .0483 3.8 .005681 .021741 .024268 .00121 .00469 -.00552 |
|
|
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View JMOL 3-D Structure
|
| |
|
Clinohypersthene |
| |
Smyth J R |
|
American Mineralogist 59 (1974) 1069-1082 |
|
The high temperature crystal chemistry of clinohypersthene |
|
T = 825 C |
|
_database_code_amcsd 0000426 |
|
9.870 9.054 5.328 90 110.15 90 C2/c |
|
atom x y z occ Biso B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Mg1 0 .9014 .25 .503 1.99 .006994 .006556 .013656 .00000 .00306 .00000 |
|
Fe1 0 .9014 .25 .497 1.99 .006994 .006556 .013656 .00000 .00306 .00000 |
|
Fe2 0 .2630 .25 .835 2.76 .010113 .007889 .018834 .00000 .00288 .00000 |
|
Mg2 0 .2630 .25 .133 2.76 .010113 .007889 .018834 .00000 .00288 .00000 |
|
Ca2 0 .2630 .25 .032 2.76 .010113 .007889 .018834 .00000 .00288 .00000 |
|
Si .2967 .0893 .2698 1.58 .005550 .004801 .013942 -.00071 .00396 -.00070 |
|
O1 .1240 .0901 .1567 1.8 .005768 .004729 .018866 -.00003 .00373 -.00022 |
|
O2 .3783 .2403 .3619 2.7 .010566 .006509 .026504 -.00141 .00919 -.00470 |
|
O3 .3510 .0098 .0493 3.3 .005724 .017572 .021591 -.00088 .00800 -.00712 |
|
|
| Download AMC data (View Text File)
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|
| |
|
Fayalite |
|
Smyth J R |
|
American Mineralogist 60 (1975) 1092-1097 |
|
High temperature crystal chemistry of fayalite |
|
T = 20 deg C |
|
olivine |
|
_database_code_amcsd 0000480 |
|
4.818 10.471 6.086 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) |
|
Fe1 0 0 0 .0035 .0019 .0035 .0002 -.0006 -.0004 |
|
Fe2 .9853 .2800 .25 .0045 .0013 .0034 0 0 0 |
|
Si .4292 .0975 .25 .0019 .0012 .0034 .0002 0 0 |
|
O1 .7687 .0928 .25 .0026 .0014 .0049 .0014 0 0 |
|
O2 .2076 .4529 .25 .0006 .0018 .0029 -.0006 0 0 |
|
O3 .2884 .1637 .0383 .0035 .0011 .0045 -.0003 -.0005 .0007 |
|
|
| Download AMC data (View Text File)
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|
| |
|
Fayalite |
|
Smyth J R |
|
American Mineralogist 60 (1975) 1092-1097 |
|
High temperature crystal chemistry of fayalite |
|
T = 300 deg C |
|
olivine |
|
_database_code_amcsd 0000481 |
|
4.825 10.491 6.100 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) |
|
Fe1 0 0 0 .0075 .0038 .0072 .00050 -.0009 -.0009 |
|
Fe2 .9859 .2803 .25 .0105 .0026 .0065 .00020 0 0 |
|
Si .4294 .0976 .25 .0040 .0022 .0060 .00050 0 0 |
|
O1 .7672 .0933 .25 .0025 .0027 .0081 .00180 0 0 |
|
O2 .2086 .4529 .25 .0038 .0033 .0054 -.0007 0 0 |
|
O3 .2897 .1630 .0395 .0072 .0020 .0079 -.0010 -.0015 .0011 |
|
|
| Download AMC data (View Text File)
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|
| |
|
Fayalite |
|
Smyth J R |
|
American Mineralogist 60 (1975) 1092-1097 |
|
High temperature crystal chemistry of fayalite |
|
T = 600 deg C |
|
olivine |
|
_database_code_amcsd 0000482 |
|
4.841 10.521 6.126 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) |
|
Fe1 0 0 0 .0129 .0060 .0111 .0003 -.0019 -.0017 |
|
Fe2 .9866 .2806 .25 .0170 .0040 .0102 -.0002 0 0 |
|
Si .4295 .0975 .25 .0066 .0034 .0077 .0001 0 0 |
|
O1 .7673 .0936 .25 .0126 .0036 .0103 .0019 0 0 |
|
O2 .2094 .4527 .25 .0054 .0042 .0092 -.0008 0 0 |
|
O3 .2906 .1628 .0403 .0109 .0032 .0135 -.0005 .0002 .0024 |
|
|
| Download AMC data (View Text File)
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|
| |
|
Fayalite |
|
Smyth J R |
|
American Mineralogist 60 (1975) 1092-1097 |
|
High temperature crystal chemistry of fayalite |
|
T = 900 deg C |
|
olivine |
|
_database_code_amcsd 0000483 |
|
4.860 10.559 6.150 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) |
|
Fe1 0 0 0 .0190 .0079 .0199 .0004 -.0030 -.0027 |
|
Fe2 .9871 .2808 .25 .0249 .0051 .0159 .0002 0 0 |
|
Si .4288 .0971 .25 .0095 .0037 .0144 .0007 0 0 |
|
O1 .7674 .0941 .25 .0138 .0050 .0156 .0029 0 0 |
|
O2 .2090 .4532 .25 .0082 .0050 .0172 -.0024 0 0 |
|
O3 .2919 .1625 .0443 .0166 .0038 .0248 -.0006 .0017 .0035 |
|
|
| Download AMC data (View Text File)
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|
| |
|
Pyroxene |
| |
Smyth J R, Ito J |
|
American Mineralogist 62 (1977) 1252-1257 |
|
The synthesis and crystal structure of a magnesium-lithium-scandium |
|
protopyroxene |
|
_database_code_amcsd 0000608 |
|
9.251 8.773 5.377 90 90 90 Pbcn |
|
atom x y z occ B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Mg1 0 .0994 .75 .7 .0015 .0022 .0037 0 -.0004 0 |
|
Sc1 0 .0994 .75 .3 .0015 .0022 .0037 0 -.0004 0 |
|
Mg2 0 .2639 .25 .7 .0027 .0041 .0053 0 -.0005 0 |
|
Li2 0 .2639 .25 .3 .0027 .0041 .0053 0 -.0005 0 |
|
Si .2935 .0900 .0740 .0011 .0022 .0028 -.0002 .0001 -.0001 |
|
O1 .1199 .0908 .0805 .0014 .0016 .0035 -.0002 -.0001 .0000 |
|
O2 .3736 .2504 .0710 .0025 .0033 .0042 -.0009 .0003 .0000 |
|
O3 .3493 .9831 .3045 .0013 .0032 .0065 .0002 -.0004 .0018 |
|
|
| Download AMC data (View Text File)
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|
| |
|
Sanidine-high |
| |
Scambos T A, Smyth J R, McCormick T C |
|
American Mineralogist 72 (1987) 973-978 |
|
Crystal-structure refinement of high sanidine from the upper mantle |
|
_database_code_amcsd 0001125 |
|
8.595 13.028 7.175 90 115.94 90 C2/m |
|
atom x y z occ B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
K .28660 0 .1380 .0068 .00369 .0150 0 .0038 0 |
|
Al1 .00991 .18560 .22381 .266 .00442 .00112 .0054 -.00038 .00262 -.00019 |
|
Si1 .00991 .18560 .22381 .734 .00442 .00112 .0054 -.00038 .00262 -.00019 |
|
Al2 .71075 .11813 .34438 .234 .00435 .00074 .0062 -.00010 .00235 .0000 |
|
Si2 .71075 .11813 .34438 .766 .00435 .00074 .0062 -.00010 .00235 .0000 |
|
OA1 0 .1470 0 .0101 .00174 .0088 0 .0047 0 |
|
OA2 .6400 0 .2849 .0075 .00123 .0117 0 .0022 0 |
|
OB .8302 .1476 .2269 .0083 .00313 .0121 -.0007 .0057 -.0000 |
|
OC .0351 .3105 .2569 .0071 .00156 .0108 -.0002 .0035 -.0005 |
|
OD .1789 .1265 .4038 .0078 .00192 .0082 .0003 .0023 .0001 |
|
|
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|
| |
|
Spessartine |
|
Smyth J R, Madel R E, McCormick T C, Munoz J L, Rossman G R |
|
American Mineralogist 75 (1990) 314-318 |
|
Crystal-structure refinement of a F-bearing spessartine garnet |
|
_database_code_amcsd 0001299 |
|
11.628 11.628 11.628 90 90 90 Ia-3d |
|
atom x y z occ B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Mn .125 0 .25 .89 .00066 .00124 .00124 0 0 .00022 |
|
Fe .125 0 .25 .09 .00066 .00124 .00124 0 0 .00022 |
|
Ca .125 0 .25 .02 .00066 .00124 .00124 0 0 .00022 |
|
Al 0 0 0 .94 .00076 .00076 .00076 -.000076 -.000076 -.000076 |
|
Fe 0 0 0 .06 .00076 .00076 .00076 -.000076 -.000076 -.000076 |
|
Si .375 0 .25 .90 .00083 .00061 .00061 0 0 0 |
|
Al .375 0 .25 .05 .00083 .00061 .00061 0 0 0 |
|
O .0336 .0481 .6520 .89 .00132 .00114 .00096 -.00002 -.00004 -.00014 |
|
F .0336 .0481 .6520 .08 .00132 .00114 .00096 -.00002 -.00004 -.00014 |
|
OH .0336 .0481 .6520 .03 .00132 .00114 .00096 -.00002 -.00004 -.00014 |
|
|
| Download AMC data (View Text File)
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|
| |
|
Clinoptilolite-Ca |
| |
Smyth J R, Spaid A T, Bish D L |
|
American Mineralogist 75 (1990) 522-528 |
|
Crystal structures of a natural and a Cs-exchanged clinoptilolite |
|
natural sample |
|
_database_code_amcsd 0001304 |
|
17.633 17.941 7.400 90 116.39 90 C2/m |
|
atom x y z occ B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Si1 .1789 .1705 .0953 .87 .00062 .00104 .0070 -.00004 .00063 .00018 |
|
Al1 .1789 .1705 .0953 .13 .00062 .00104 .0070 -.00004 .00063 .00018 |
|
Si2 .2131 .4104 .5030 .67 .00092 .00072 .0081 .00006 .00087 .00003 |
|
Al2 .2131 .4104 .5030 .33 .00092 .00072 .0081 .00006 .00087 .00003 |
|
Si3 .2080 .1907 .7152 .90 .00087 .00093 .0067 .00002 .00081 .00007 |
|
Al3 .2080 .1907 .7152 .10 .00087 .00093 .0067 .00002 .00081 .00007 |
|
Si4 .0654 .2989 .4129 .92 .00065 .00103 .0071 .00000 .00066 .0001 |
|
Al4 .0654 .2989 .4129 .08 .00065 .00103 .0071 .00000 .00066 .0001 |
|
Si5 0 .2160 0 .91 .00045 .00116 .0072 0 .0003 0 |
|
Al5 0 .2160 0 .09 .00045 .00116 .0072 0 .0003 0 |
|
Na1 .1478 0 .6661 .5 .0075 .0027 .0320 0 .0052 0 |
|
Ca1 .1478 0 .6661 .5 .0075 .0027 .0320 0 .0052 0 |
|
Na2 .0404 .5 .2167 .39 .0015 .0022 .0293 0 -.0004 0 |
|
Ca2 .0404 .5 .2167 .39 .0015 .0022 .0293 0 -.0004 0 |
|
K3 .2344 .5 .0252 .64 .0116 .0037 .0780 0 .0218 0 |
|
O1 .1973 .5 .4571 .0029 .0008 .0180 0 .0018 0 |
|
O2 .2320 .1212 .6138 .0022 .0020 .0159 -.0003 .0033 -.0019 |
|
O3 .1835 .1565 .8859 .0029 .0021 .0138 -.0003 .0029 -.0001 |
|
O4 .2356 .1065 .2518 .0022 .0018 .0146 .0007 .0024 .0004 |
|
O5 0 .3245 .5 .0026 .0024 .0212 0 .0048 0 |
|
O6 .0811 .1614 .0570 .0009 .0015 .0187 -.0001 .0017 -.0001 |
|
O7 .1274 .2343 .5484 .0025 .0025 .0163 .0007 .0001 .0015 |
|
O8 .0110 .2682 .1857 .0017 .0026 .0148 .0002 .0015 -.0017 |
|
O9 .2119 .2534 .1830 .0015 .0015 .0199 -.0005 .0023 -.0014 |
|
O10 .1174 .3723 .4079 .0016 .0016 .0200 -.0005 .0026 -.0002 |
|
Wat2 .0798 0 .8531 .98 .0158 .0105 .2570 0 -.0037 0 |
|
Wat3 .0798 .4190 .9655 .89 .0060 .0045 .0385 -.0007 -.0006 .0032 |
|
Wat4 0 .5 .5 .0058 .0035 .0562 0 .0082 0 |
|
Wat5 .0202 .0901 .525 .36 .0042 .0067 .1480 -.0022 -.0008 .0126 |
|
Wat6 .0865 0 .2654 .81 .0085 .0090 .1010 0 .0159 0 |
|
|
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|
| |
|
Clinoptilolite-(Cs) |
| |
Smyth J R, Spaid A T, Bish D L |
|
American Mineralogist 75 (1990) 522-528 |
|
Crystal structures of a natural and a Cs-exchanged clinoptilolite |
|
Cs-exchanged sample |
|
_database_code_amcsd 0001305 |
|
17.692 17.945 7.404 90 116.4 90 C2/m |
|
atom x y z occ Biso B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Si1 .1781 .1699 .0937 .88 0.0005 0.0013 0.0038 .0000 .0005 .0003 |
|
Al1 .1781 .1699 .0937 .12 0.0005 0.0013 0.0038 .0000 .0005 .0003 |
|
Si2 .2139 .4107 .5069 .71 0.0009 0.0008 0.0058 .0000 .0009 .0001 |
|
Al2 .2139 .4107 .5069 .29 0.0009 0.0008 0.0058 .0000 .0009 .0001 |
|
Si3 .2096 .1903 .7167 .90 0.0009 0.0010 0.0046 .0001 .0005 .0003 |
|
Al3 .2096 .1903 .7167 .10 0.0009 0.0010 0.0046 .0001 .0005 .0003 |
|
Si4 .0674 .2976 .4183 .92 0.0008 0.0011 0.0046 -.0001 .0005 .0001 |
|
Al4 .0674 .2976 .4183 .08 0.0008 0.0011 0.0003 -.0001 .0005 .0001 |
|
Si5 0 .2179 0 .99 0.0006 0.0011 0.0049 0 .0002 0 |
|
Al5 0 .2179 0 .01 0.0006 0.0011 0.0049 0 .0002 0 |
|
O1 .1965 .5 .4622 0.0028 0.0009 0.0121 0 .0006 0 |
|
O2 .2359 .1210 .6183 0.0032 0.0020 0.0156 -.0005 .0037 -.0016 |
|
O3 .1867 .1553 .8885 0.0032 0.0022 0.0133 .0000 .0033 .0000 |
|
O4 .2298 .1048 .2501 0.0027 0.0022 0.0122 .0006 .0017 .0009 |
|
O5 0 .3209 .5 0.0034 0.0029 0.0203 0 .0055 0 |
|
O6 .0790 .1639 .0456 0.0013 0.0017 0.0158 .0002 .0025 -.0002 |
|
O7 .1272 .2304 .5487 0.0026 0.0022 0.0174 .0010 .0002 .0031 |
|
O8 .0157 .2707 .1868 0.0027 0.0026 0.0088 .0004 .0009 -.0016 |
|
O9 .2131 .2516 .1843 0.0021 0.0019 0.0186 -.0005 .0026 -.0015 |
|
O10 .1199 .3717 .4279 0.0021 0.0020 0.0211 -.0008 .0031 -.0002 |
|
Cs1 .0283 0 .1274 .179 0.0196 0.0007 0.1800 0 .0510 0 |
|
Cs2 -.0116 .5 .474 .217 0.0003 0.0017 0.0330 0 .0020 0 |
|
Cs3 .1913 .5 -.0327 .088 0.0071 0.0107 0.0750 0 -.0010 0 |
|
Cs4 .0593 0 .2521 .184 0.0068 0.0072 0.0580 0 .0090 0 |
|
Cs5 .2829 0 .9799 .327 0.0164 0.0013 0.0380 0 .0210 0 |
|
Wat1 .3809 .5 .3011 0.0185 0.0035 0.1750 0 -.0250 0 |
|
Wat2 .4229 .0771 .0379 0.0125 0.0070 0.0563 -.0016 -.0070 .0016 |
|
Wat3 .5412 0 .2141 .64 .89 |
|
|
| Download AMC data (View Text File)
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|
| |
|
Rutile |
|
Swope R J, Smyth J R, Larson A C |
|
American Mineralogist 80 (1995) 448-453 |
|
H in rutile-type compounds: I. Single-crystal neutron and X-ray diffraction |
|
study of H in rutile |
|
Sample: neutron; natural, T = 24 K |
|
_database_code_amcsd 0001735 |
|
4.587 4.587 2.954 90 90 90 P4_2/mnm |
|
atom x y z occ Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
Ti 0 0 0 .96 .0006 .0006 .0005 -.0009 0 0 |
|
Nb 0 0 0 .011 .0006 .0006 .0005 -.0009 0 0 |
|
Cr 0 0 0 .012 .0006 .0006 .0005 -.0009 0 0 |
|
Al 0 0 0 .011 .0006 .0006 .0005 -.0009 0 0 |
|
Fe 0 0 0 .008 .0006 .0006 .0005 -.0009 0 0 |
|
O .3045 .3045 0 .0028 .0028 .0030 -.0015 0 0 |
|
H .42 .50 0 .027 .450 |
|
|
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|
| |
|
Rutile |
|
Swope R J, Smyth J R, Larson A C |
|
American Mineralogist 80 (1995) 448-453 |
|
H in rutile-type compounds: I. Single-crystal neutron and X-ray diffraction |
|
study of H in rutile |
|
Sample: X-ray; natural, T = 300 K |
|
_database_code_amcsd 0001736 |
|
4.5940 4.5940 2.9586 90 90 90 P4_2/mnm |
|
atom x y z occ U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
Ti 0 0 0 .91 .0072 .0072 .0045 -.00008 0 0 |
|
Al 0 0 0 .08 .0072 .0072 .0045 -.00008 0 0 |
|
Nb 0 0 0 .01 .0072 .0072 .0045 -.00008 0 0 |
|
Cr 0 0 0 .01 .0072 .0072 .0045 -.00008 0 0 |
|
O .30495 .30495 0 .0057 .0057 .0044 -.00211 0 0 |
|
|
| Download AMC data (View Text File)
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|
| |
|
Rutile |
|
Swope R J, Smyth J R, Larson A C |
|
American Mineralogist 80 (1995) 448-453 |
|
H in rutile-type compounds: I. Single-crystal neutron and X-ray diffraction |
|
study of H in rutile |
|
Sample: X-ray; synthetic, T = 300 K |
|
_database_code_amcsd 0001737 |
|
4.5922 4.5922 2.9574 90 90 90 P4_2/mnm |
|
atom x y z occ U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
Ti 0 0 0 .992 .00682 .00682 .00500 -.00012 0 0 |
|
O .30496 .30496 0 .0054 .0054 .0047 -.00163 0 0 |
|
|
| Download AMC data (View Text File)
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|
| |
|
Stishovite |
|
Smyth J R, Swope R J, Pawley A R |
|
American Mineralogist 80 (1995) 454-456 |
|
H in rutile-type compounds: II. Crystal chemistry of Al substitution in |
|
H-bearing stishovite |
|
Sample: aluminous |
|
_database_code_amcsd 0001738 |
|
4.1839 4.1839 2.6684 90 90 90 P4_2/mnm |
|
atom x y z U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
Si 0 0 0 .0077 .0077 .0009 .0006 0 0 |
|
O .3052 .3052 0 .0089 .0089 .0001 .0017 0 0 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Stishovite |
|
Smyth J R, Swope R J, Pawley A R |
|
American Mineralogist 80 (1995) 454-456 |
|
H in rutile-type compounds: II. Crystal chemistry of Al substitution in |
|
H-bearing stishovite |
|
Sample: pure-silica |
|
_database_code_amcsd 0001739 |
|
4.1773 4.1773 2.6652 90 90 90 P4_2/mnm |
|
atom x y z U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
Si 0 0 0 .0014 .0014 .0021 .0001 0 0 |
|
O .3059 .3059 0 .0018 .0018 .0028 -.0009 0 0 |
|
|
| Download AMC data (View Text File)
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|
| |
|
Cummingtonite |
|
Yang H, Smyth J R |
|
American Mineralogist 81 (1996) 363-368 |
|
Crystal structure of a P2_1/m ferromagnesian cummingtonite at 140 K |
|
T = 140 K |
|
_database_code_amcsd 0001788 |
|
9.492 18.093 5.292 90 102.11 90 P2_1/m |
|
atom x y z occ B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Mg1 -.2496 .3369 .4888 .800 .0013 .0002 .0022 -.0001 .0005 .0001 |
|
Fe1 -.2496 .3369 .4888 .200 .0013 .0002 .0022 -.0001 .0005 .0001 |
|
Mg2 -.2503 .4270 .9886 .911 .0014 .0003 .0022 -.0001 .0002 .0000 |
|
Fe2 -.2503 .4270 .9886 .089 .0014 .0003 .0022 -.0001 .0002 .0000 |
|
Mg3 -.2491 .25 .9905 .831 .0013 .0003 .0024 0 .0002 0 |
|
Fe3 -.2491 .25 .9905 .169 .0013 .0003 .0024 0 .0002 0 |
|
Mg4 -.2522 .5094 .4848 .094 .0014 .0004 .0015 .0000 .0006 .0000 |
|
Fe4 -.2522 .5094 .4848 .906 .0014 .0004 .0015 .0000 .0006 .0000 |
|
Si1a .0385 .3346 .2626 .0008 .0002 .0020 .0000 -.0001 .0000 |
|
Si1b .5378 .8335 .2874 .0014 .0002 .0017 -.0001 .0004 .0000 |
|
Si2a .0460 .4200 .7688 .0013 .0002 .0021 -.0001 .0001 .0000 |
|
Si2b .5494 .9175 .7937 .0008 .0003 .0015 -.0001 -.0003 .0001 |
|
O1a -.1352 .3368 .1992 .0008 .0004 .0019 .0000 .0002 -.0002 |
|
O1b .3647 .8374 .2194 .0019 .0001 .0044 .0001 .0005 .0004 |
|
O2a -.1280 .4222 .7057 .0014 .0003 .0047 -.0002 .0010 .0000 |
|
O2b .3750 .9223 .7316 .0009 .0003 .0043 .0001 .0002 .0004 |
|
O3a -.1336 .25 .6986 .0024 .0004 .0035 0 .0010 0 |
|
O3b .3613 .75 .7171 .0015 .0002 .0036 0 .0001 0 |
|
O4a .1280 .4977 .7811 .0010 .0002 .0047 -.0002 -.0005 .0003 |
|
O4b .6329 .9929 .7613 .0025 .0006 .0037 -.0003 .0009 -.0004 |
|
O5a .1010 .3733 .0341 .0013 .0005 .0036 -.0001 .0003 .0010 |
|
O5b .6032 .8871 .0905 .0016 .0003 .0025 .0001 .0001 .0002 |
|
O6a .1035 .3783 .5313 .0015 .0006 .0039 .0002 -.0005 -.0004 |
|
O6b .5974 .8605 .5827 .0011 .0006 .0029 .0002 -.0002 -.0003 |
|
O7a .0948 .25 .2917 .0021 .0005 .0032 0 -.0002 0 |
|
O7b .5925 .75 .2579 .0012 .0002 .0058 0 .0016 0 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Cummingtonite |
|
Yang H, Smyth J R |
|
American Mineralogist 81 (1996) 363-368 |
|
Crystal structure of a P2_1/m ferromagnesian cummingtonite at 140 K |
|
T = 295 K |
|
_database_code_amcsd 0001789 |
|
9.502 18.126 5.309 90 102.07 90 C2/m |
|
atom x y z occ B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Mg1 0 .0869 .5 .800 .0021 .0004 .0036 0 .0008 0 |
|
Fe1 0 .0869 .5 .200 .0021 .0004 .0036 0 .0008 0 |
|
Mg2 0 .1772 0 .911 .0017 .0004 .0048 0 .0004 0 |
|
Fe2 0 .1772 0 .089 .0017 .0004 .0048 0 .0004 0 |
|
Mg3 0 0 0 .831 .0020 .0004 .0046 0 .0001 0 |
|
Fe3 0 0 0 .169 .0020 .0004 .0046 0 .0001 0 |
|
Mg4 0 .2591 .5 .094 .0024 .0007 .0056 0 .0014 0 |
|
Fe4 0 .2591 .5 .906 .0024 .0007 .0056 0 .0014 0 |
|
Si1 .2877 .0841 .2744 .0014 .0003 .0036 -.0001 .0002 -.0001 |
|
Si2 .2977 .1689 .7811 .0012 .0003 .0034 -.0001 .0001 .0000 |
|
O1 .1138 .0871 .2094 .0013 .0005 .0045 .0000 .0004 -.0001 |
|
O2 .1240 .1724 .7194 .0016 .0005 .0057 .0000 .0003 .0004 |
|
O3 .1143 0 .7088 .0022 .0004 .0073 0 .0009 0 |
|
O4 .3803 .2453 .7696 .0030 .0006 .0076 -.0004 .0005 .0002 |
|
O5 .3517 .1312 .0645 .0019 .0009 .0065 -.0001 .0005 .0014 |
|
O6 .3500 .1184 .5588 .0022 .0013 .0077 .0003 -.0001 -.0012 |
|
O7 .3433 0 .2710 .0027 .0002 .0125 0 .0010 0 |
|
|
| Download AMC data (View Text File)
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|
| |
|
Wadsleyite |
|
Smyth J R, Kawamoto T, Jacobsen S D, Swope R J, Hervig R L, Holloway J R |
|
American Mineralogist 82 (1997) 270-275 |
|
Crystal structure of monoclinic hydrous wadsleyite [beta-(Mg,Fe)2SiO4] |
|
Note: occupancies of octahedral sites are estimates |
|
_database_code_amcsd 0001873 |
|
5.6715 11.582 8.258 90 90.397 90 *I2/m |
|
.25 .25 .25 |
|
atom x y z occ Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
Mg1 0 0 0 .92 .0242 .0117 .0247 .0006 .0033 .0035 |
|
Mg2 .0012 .25 .9709 .92 .0163 .0104 .0123 0 .0001 0 |
|
Mg3a .25 .1222 .25 .77 .0139 .0175 .0137 0 -.0015 0 |
|
Mg3b .75 .3783 .25 .83 .0149 .0167 .0130 0 .0019 0 |
|
Si1 .0002 .12123 .61558 .92 .0096 .0066 .0088 .0003 0 -.0004 |
|
Si2 .498 .137 .128 .024 .014 |
|
H1 .016 .25 .285 .355 .05 |
|
O1 -.0006 .25 .2256 .012 .016 .017 0 0 0 |
|
O2 -.0008 .25 .7166 .015 .0117 .0133 0 .0004 0 |
|
O3 .0007 .0124 .7436 .016 .0157 .016 .0002 -.0008 -.0001 |
|
O4a .2601 .1242 .9946 .0134 .0100 .0166 .0004 -.0006 .0008 |
|
O4b .7412 .3759 .9956 .0131 .0096 .0159 .0005 .0001 0 |
|
|
| Download AMC data (View Text File)
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|
| |
|
Serandite |
|
Jacobsen S D, Smyth J R, Swope R J, Sheldon R I |
|
American Mineralogist 85 (2000) 745-752 |
|
Two proton positions in the very strong hydrogen bond of serandite, |
|
NaMn2[Si3O8(OH)] |
|
Sample: X-ray |
|
_database_code_amcsd 0002430 |
|
7.7185 6.9064 6.7624 90.492 94.085 102.775 P-1 |
|
atom x y z occ Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
Na .55614 .25385 .35237 .0087 .0178 .0167 .0013 .0024 .0001 |
|
Mn1 .85219 .59405 .13637 .944 .00817 .00719 .00775 .00144 .00110 .00019 |
|
Mn2 .84956 .08396 .13308 .989 .00780 .00814 .00777 .00251 .00076 -.00010 |
|
Si1 .21589 .40239 .34113 .00604 .00492 .00677 .00151 -.00037 .00005 |
|
Si2 .20581 .95249 .35090 .00621 .00479 .00601 .00157 -.00006 -.00021 |
|
Si3 .45398 .73904 .14312 .00481 .00619 .00611 .00109 .00053 -.00003 |
|
H .179 .621 .533 .064 |
|
O1 .66327 .79612 .11507 .0054 .0112 .0123 .0005 .0022 .0000 |
|
O2 .32289 .70965 .94371 .0091 .0124 .0075 .0029 -.0015 -.0006 |
|
O3 .18070 .49542 .55276 .0127 .0099 .0086 .0053 .0002 -.0023 |
|
O4 .15867 .84596 .55620 .0147 .0074 .0073 .0022 .0021 .0013 |
|
O5 .06121 .39059 .16778 .0074 .0117 .0076 .0018 -.0012 .0008 |
|
O6 .05273 .89324 .17232 .0074 .0103 .0076 .0019 -.0012 -.0012 |
|
O7 .40696 .53359 .27366 .0075 .0085 .0147 .0006 .0012 .0042 |
|
O8 .39617 .90570 .28860 .0079 .0101 .0117 .0039 .0004 -.0037 |
|
O9 .26035 .19025 .39346 .0102 .0048 .0121 .0023 .0000 .0003 |
|
|
| Download AMC data (View Text File)
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|
| |
|
Serandite |
|
Jacobsen S D, Smyth J R, Swope R J, Sheldon R I |
|
American Mineralogist 85 (2000) 745-752 |
|
Two proton positions in the very strong hydrogen bond of serandite, |
|
NaMn2[Si3O8(OH)] |
|
Sample: neutron |
|
_database_code_amcsd 0002431 |
|
7.7163 6.9116 6.7368 90.465 94.037 102.844 P-1 |
|
atom x y z occ Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
Na .5557 .2553 .3529 .0080 .0149 .0195 .0000 .0028 .0005 |
|
Mn1 .8531 .5945 .1349 .941 .0076 .0070 .0091 .0003 .0007 .0002 |
|
Mn2 .8491 .0840 .1329 .983 .0070 .0069 .0087 .0021 .0011 -.0002 |
|
Si1 .2151 .4017 .3424 .0046 .0042 .0073 .0012 .0007 -.0001 |
|
Si2 .2059 .9511 .3512 .0054 .0042 .0053 .0012 .0004 .0005 |
|
Si3 .4543 .7370 .1428 .0040 .0041 .0069 .0010 .0002 -.0005 |
|
H1 .1482 .6374 .5498 .842 .0204 .0217 .0211 .0070 .0037 .0009 |
|
H2 .1518 .6872 .5483 .158 .015 |
|
O1 .6643 .7943 .1138 .0049 .0075 .0136 .0008 .0030 .00008 |
|
O2 .3226 .7065 .9435 .0075 .0087 .0092 .0016 -.0015 -.0007 |
|
O3 .1788 .4926 .5554 .0105 .0072 .0084 .0035 .0010 -.0014 |
|
O4 .1598 .8443 .5572 .0132 .0056 .0075 .0014 .0024 .0015 |
|
O5 .0614 .3912 .1671 .0063 .0099 .0071 .0013 -.0001 .0010 |
|
O6 .0519 .8912 .1724 .0065 .0077 .0089 .0012 -.0011 -.0007 |
|
O7 .4071 .5335 .2772 .0056 .0072 .0145 .0001 .0005 .0042 |
|
O8 .3972 .9067 .2866 .0064 .0083 .0133 .0030 .0005 -.0041 |
|
O9 .2593 .1888 .3931 .0092 .0032 .0138 .0018 .0005 -.0001 |
|
|
| Download AMC data (View Text File)
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|
| |
|
Hydroxylclinohumite |
| |
Friedrich A, Lager G A, Kunz M, Chakoumakos B C, Smyth J R, Schultz A J |
|
American Mineralogist 86 (2001) 981-989 |
|
Temperature-dependent single-crystal neutron diffraction study of natural |
|
chondrodite and clinohumite |
|
Sample from Val Malenco, Italy at T = 295 K |
|
_database_code_amcsd 0002660 |
|
4.7344 10.286 13.713 101.042 90 90 P2_1/b |
|
atom x y z occ Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
Mg(1)c .5 0 .5 .89 .0077 .0063 .0105 .0067 .00006 .00042 .0026 |
|
Fe(1)c .5 0 .5 .11 .0077 .0063 .0105 .0067 .00006 .00042 .0026 |
|
Mg(1)n .4965 .9459 .27458 .89 .0080 .0040 .0119 .0078 .00017 .00093 .0008 |
|
Fe(1)n .4965 .9459 .27458 .11 .0080 .0040 .0119 .0078 .00017 .00093 .0008 |
|
Mg(2)5 .0137 .1399 .16997 .92 .0078 .0065 .0095 .0081 .00007 .00027 .0029 |
|
Fe(2)5 .0137 .1399 .16997 .08 .0078 .0065 .0095 .0081 .00007 .00027 .0029 |
|
Mg(2)6 .5103 .2504 .38774 .91 .0078 .0065 .0084 .0087 .00043 .00029 .0018 |
|
Fe(2)6 .5103 .2504 .38774 .09 .0078 .0065 .0084 .0087 .00043 .00029 .0018 |
|
Mg(3) .4894 .8763 .0436 .65 .0066 .0059 .0065 .0091 .0020 .0005 .0052 |
|
Fe(3) .4894 .8763 .0436 .12 .0066 .0059 .0065 .0091 .0020 .0005 .0052 |
|
Ti(3) .4894 .8763 .0436 .227 .0066 .0059 .0065 .0091 .0020 .0005 .0052 |
|
Si1 .0730 .0666 .3899 .0062 .0027 .0092 .0070 .0005 .0005 .0022 |
|
Si2 .0757 .1765 .8349 .0063 .0031 .0085 .0074 .0002 .0005 .0013 |
|
O1,1 .7332 .0644 .3883 .0082 .0051 .0108 .0087 .0002 .0002 .0015 |
|
O1,2 .2805 .4204 .38773 .0073 .0048 .0086 .0089 .0001 .0001 .0025 |
|
O1,3 .2220 .1129 .29424 .0080 .0048 .0115 .0086 .0000 .0007 .0039 |
|
O1,4 .2205 .1588 .48682 .0083 .0064 .0099 .0081 .0001 .0001 .0006 |
|
O2,1 .2355 .3233 .16345 .0078 .0037 .0109 .0092 .0004 .0004 .0028 |
|
O2,2 .7774 .9680 .16351 .0082 .0061 .0091 .0100 .0004 .0002 .0028 |
|
O2,3 .7234 .2792 .2614 .0087 .0061 .0113 .0097 .0002 .0002 .0045 |
|
O2,4 .7245 .2285 .0692 .0090 .0068 .0111 .0084 .0003 .0013 .0001 |
|
O(H) .2569 .0448 .0534 .0133 .0123 .0141 .0129 .0000 .0040 .0006 |
|
H .081 .0124 .0115 .46 .0207 .0166 .0235 .0209 .0038 .0064 .0004 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Hydroxylclinohumite |
| |
Friedrich A, Lager G A, Kunz M, Chakoumakos B C, Smyth J R, Schultz A J |
|
American Mineralogist 86 (2001) 981-989 |
|
Temperature-dependent single-crystal neutron diffraction study of natural |
|
chondrodite and clinohumite |
|
Sample: from Val Malenco, Italy at T = 100 K |
|
_database_code_amcsd 0002661 |
|
4.7282 10.273 13.702 101.004 90 90 P2_1/b |
|
atom x y z occ Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
Mg(1)c .5 0 .5 .91 .0047 .0024 .0073 .0046 .0010 .0009 .0015 |
|
Fe(1)c .5 0 .5 .09 .0047 .0024 .0073 .0046 .0010 .0009 .0015 |
|
Mg(1)n .4961 .9458 .2747 .89 .0053 .0036 .0081 .0044 .0000 .0001 .0013 |
|
Fe(1)n .4961 .9458 .2747 .11 .0053 .0036 .0081 .0044 .0000 .0001 .0013 |
|
Mg(2)5 .0139 .1400 .1699 .92 .0052 .0039 .0064 .0055 .0001 .0002 .0015 |
|
Fe(2)5 .0139 .1400 .1699 .08 .0052 .0039 .0064 .0055 .0001 .0002 .0015 |
|
Mg(2)6 .5097 .2501 .3880 .91 .0055 .0028 .0075 .0060 .0008 .0002 .0010 |
|
Fe(2)6 .5097 .2501 .3880 .09 .0055 .0028 .0075 .0060 .0008 .0002 .0010 |
|
Mg(3) .4890 .8766 .0436 .65 .0040 .0048 .0025 .0053 .0013 .0007 .0019 |
|
Fe(3) .4890 .8766 .0436 .13 .0040 .0048 .0025 .0053 .0013 .0007 .0019 |
|
Ti(3) .4890 .8766 .0436 .227 .0040 .0048 .0025 .0053 .0013 .0007 .0019 |
|
Si1 .0736 .0673 .3900 .0049 .0026 .0070 .0052 .0008 .0000 .0013 |
|
Si2 .0760 .1764 .8351 .0048 .0027 .0070 .0044 .0003 .0001 .0002 |
|
O1,1 .7322 .0645 .3882 .0057 .0027 .0090 .0053 .0002 .0000 .0015 |
|
O1,2 .2801 .4203 .3879 .0063 .0048 .0069 .0075 .0004 .0010 .0020 |
|
O1,3 .2224 .1126 .2941 .0061 .0041 .0088 .0055 .0003 .0007 .0016 |
|
O1,4 .2212 .1585 .4866 .0060 .0032 .0085 .0060 .0009 .0003 .0005 |
|
O2,1 .2352 .3237 .1634 .0064 .0031 .0093 .0068 .0005 .0003 .0017 |
|
O2,2 .7769 .9683 .1632 .0061 .0043 .0081 .0063 .0000 .0002 .0020 |
|
O2,3 .7233 .2791 .2616 .0064 .0034 .0096 .0070 .0001 .0002 .0036 |
|
O2,4 .7256 .2281 .0691 .0068 .0056 .0079 .0068 .0001 .0018 .0005 |
|
O(H) .2562 .0450 .0534 .0108 .0102 .0115 .0098 .0005 .0032 .0005 |
|
H .082 .0114 .0110 .48 .0196 .0125 .0204 .0239 .0037 .0055 .0018 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Hydroxylclinohumite |
| |
Friedrich A, Lager G A, Kunz M, Chakoumakos B C, Smyth J R, Schultz A J |
|
American Mineralogist 86 (2001) 981-989 |
|
Temperature-dependent single-crystal neutron diffraction study of natural |
|
chondrodite and clinohumite |
|
Sample: from Val Malenco, Italy at T = 20 K |
|
_database_code_amcsd 0002662 |
|
4.7313 10.274 13.695 101.029 90 90 P2_1/b |
|
atom x y z occ Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
Mg(1)c .5 0 .5 .91 .0044 .0026 .0068 .0042 .0003 .0001 .0017 |
|
Fe(1)c .5 0 .5 .09 .0044 .0026 .0068 .0042 .0003 .0001 .0017 |
|
Mg(1)n .4966 .9457 .2747 .89 .0045 .0013 .0070 .0050 .0002 .0002 .0008 |
|
Fe(1)n .4966 .9457 .2747 .11 .0045 .0013 .0070 .0050 .0002 .0002 .0008 |
|
Mg(2)5 .0145 .1403 .1700 .92 .0046 .0024 .0065 .0054 .0001 .0007 .0024 |
|
Fe(2)5 .0145 .1403 .1700 .08 .0046 .0024 .0065 .0054 .0001 .0007 .0024 |
|
Mg(2)6 .5095 .2495 .3879 .93 .0044 .0021 .0060 .0052 .0002 .0004 .0013 |
|
Fe(2)6 .5095 .2495 .3879 .07 .0044 .0021 .0060 .0052 .0002 .0004 .0013 |
|
Mg(3) .4890 .8766 .0437 .65 .0035 .0025 .0031 .0062 .0027 .0007 .0039 |
|
Fe(3) .4890 .8766 .0437 .13 .0035 .0025 .0031 .0062 .0027 .0007 .0039 |
|
Ti(3) .4890 .8766 .0437 .227 .0035 .0025 .0031 .0062 .0027 .0007 .0039 |
|
Si1 .0736 .0670 .3900 .0046 .0025 .0064 .0055 .0001 .0005 .0024 |
|
Si2 .0751 .1765 .8351 .0043 .0011 .0070 .0048 .0004 .0005 .0009 |
|
O1,1 .7323 .0643 .3882 .0054 .0024 .0073 .0064 .0002 .0003 .0009 |
|
O1,2 .2806 .4202 .3880 .0053 .0043 .0056 .0065 .0006 .0001 .0023 |
|
O1,3 .2221 .1127 .2941 .0061 .0033 .0085 .0066 .0005 .0003 .0019 |
|
O1,4 .2212 .1588 .4866 .0055 .0036 .0072 .0054 .0005 .0004 .0005 |
|
O2,1 .2350 .3234 .1633 .0055 .0015 .0078 .0079 .0013 .0005 .0027 |
|
O2,2 .7768 .9688 .1633 .0057 .0030 .0072 .0072 .0000 .0000 .0019 |
|
O2,3 .7236 .2792 .2615 .0058 .0027 .0086 .0072 .0004 .0002 .0043 |
|
O2,4 .7253 .2286 .0690 .0063 .0045 .0066 .0075 .0001 .0011 .0007 |
|
O(H) .2563 .0450 .0534 .0107 .0095 .0121 .0103 .0005 .0034 .0011 |
|
H1 .083 .0126 .0114 .47 .0188 .0154 .0213 .0191 .0020 .0083 .0018 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Clinohumite |
|
Friedrich A, Lager G A, Kunz M, Chakoumakos B C, Smyth J R, Schultz A J |
|
American Mineralogist 86 (2001) 981-989 |
|
Temperature-dependent single-crystal neutron diffraction study of natural |
|
chondrodite and clinohumite |
|
Sample: from Kukh-i-Lal, Pamir, Tadjikistan at T = 295 K |
|
_database_code_amcsd 0002663 |
|
4.7404 10.2380 13.651 100.909 90 90 P2_1/b |
|
atom x y z occ Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
Mg(1)c .5 0 .5 .0059 .0052 .0077 .0054 .00010 .00006 .00267 |
|
Mg(1)n .4973 .9463 .27416 .0059 .0052 .0070 .0049 .00019 .00026 .00003 |
|
Mg(2)5 .0109 .1401 .16985 .0061 .0065 .0058 .0065 .00013 .00016 .00221 |
|
Mg(2)6 .5085 .2502 .38824 .0058 .0058 .0054 .0064 .00012 .00021 .00126 |
|
Mg(3) .4921 .8764 .0434 .896 .0048 .0055 .0046 .0049 .0002 .0009 .0023 |
|
Ti(3) .4921 .8764 .0434 .104 .0048 .0055 .0046 .0049 .0002 .0009 .0023 |
|
Si1 .0730 .0664 .3896 .0042 .0036 .0049 .0041 .0001 .0009 .0010 |
|
Si2 .0764 .1769 .8352 .0038 .0024 .0048 .0042 .0002 .0001 .0006 |
|
O1,1 .7331 .0643 .38799 .0054 .0039 .0069 .0056 .00029 .00057 .00150 |
|
O1,2 .2785 .41952 .38773 .0056 .0056 .0049 .0065 .00066 .00038 .00158 |
|
O1,3 .2227 .1122 .29331 .0058 .0058 .0070 .0052 .00027 .00033 .00256 |
|
O1,4 .2217 .1586 .48644 .0058 .0052 .0066 .0052 .00084 .00002 .00007 |
|
O2,1 .2358 .3229 .16276 .0054 .0034 .0067 .0065 .00008 .00010 .00176 |
|
O2,2 .7778 .96863 .16281 .0061 .0068 .0052 .0064 .00020 .00016 .00126 |
|
O2,3 .7244 .2797 .26225 .0060 .0057 .0073 .0056 .00012 .00023 .00294 |
|
O2,4 .7274 .2274 .06980 .0061 .0057 .0064 .0056 .00004 .00120 .00032 |
|
O(H) .2616 .0458 .05494 .44 .0082 .0090 .0076 .0085 .00085 .00340 .00188 |
|
H .088 .0120 .0116 .40 .0209 .0164 .0240 .0203 .0042 .0060 .0017 |
|
F .2616 .0458 .05495 .54 .0082 .0090 .0076 .0085 .00085 .0034 .00188 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Clinohumite |
|
Friedrich A, Lager G A, Kunz M, Chakoumakos B C, Smyth J R, Schultz A J |
|
American Mineralogist 86 (2001) 981-989 |
|
Temperature-dependent single-crystal neutron diffraction study of natural |
|
chondrodite and clinohumite |
|
Sample: from Kukh-i-Lal, Pamir, Tadjikistan at T = 100 K |
|
_database_code_amcsd 0002664 |
|
4.7366 10.226 13.636 100.904 90 90 P2_1/b |
|
atom x y z occ Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
Mg(1)c .5 0 .5 .0033 .0027 .0049 .0028 .00000 .0002 .00201 |
|
Mg(1)n .4971 .9462 .27420 .0031 .0025 .0043 .0025 .00004 .0001 .00054 |
|
Mg(2)5 .0107 .1403 .16975 .0036 .0039 .0035 .0038 .00030 .0002 .00191 |
|
Mg(2)6 .5084 .2497 .38817 .0035 .0035 .0041 .0029 .00083 .0004 .00099 |
|
Mg(3) .4921 .8768 .0435 .886 .0016 .0026 .0009 .0022 .00104 .0001 .00237 |
|
Ti(3) .4921 .8768 .0435 .114 .0016 .0026 .0009 .0022 .00104 .0001 .00237 |
|
Si1 .0737 .0663 .3894 .0020 .0007 .0034 .0020 .0001 .0003 .0009 |
|
Si2 .0758 .1767 .8350 .0027 .0032 .0035 .0012 .0001 .0002 .0000 |
|
O1,1 .7338 .0642 .38791 .0031 .0028 .0037 .0030 .00010 .00003 .00144 |
|
O1,2 .2782 .4193 .38780 .0034 .0035 .0035 .0035 .00054 .00031 .00105 |
|
O1,3 .2231 .1122 .29322 .0033 .0037 .0035 .0029 .00030 .00079 .00089 |
|
O1,4 .2222 .1586 .48660 .0036 .0035 .0039 .0035 .00003 .00015 .00108 |
|
O2,1 .2347 .3228 .16275 .0031 .0022 .0038 .0034 .00008 .00061 .00094 |
|
O2,2 .7771 .9689 .16261 .0034 .0040 .0030 .0035 .00003 .00006 .00105 |
|
O2,3 .7251 .2797 .26241 .0036 .0043 .0040 .0028 .00011 .00076 .00148 |
|
O2,4 .7285 .2270 .06971 .0035 .0037 .0044 .0024 .00038 .00043 .00033 |
|
O(H) .2620 .0459 .05503 .52 .0064 .0078 .0059 .0057 .00043 .00309 .00113 |
|
H .088 .0118 .0118 .41 .0190 .0157 .0199 .0193 .0025 .0072 .0025 |
|
F .2620 .0459 .05503 .49 .0064 .0078 .0059 .0057 .0004 .0031 .0011 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Clinohumite |
|
Friedrich A, Lager G A, Kunz M, Chakoumakos B C, Smyth J R, Schultz A J |
|
American Mineralogist 86 (2001) 981-989 |
|
Temperature-dependent single-crystal neutron diffraction study of natural |
|
chondrodite and clinohumite |
|
Sample: from Kukh-i-Lal, Pamir, Tadjikistan at T = 20 K |
|
_database_code_amcsd 0002665 |
|
4.7362 10.226 13.635 100.904 90 90 P2_1/b |
|
atom x y z occ Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
Mg(1)c .5 0 .5 .0031 .0024 .0041 .0032 .00042 .00049 .00148 |
|
Mg(1)n .4974 .9463 .27424 .0032 .0030 .0043 .0023 .00023 .00047 .00058 |
|
Mg(2)5 .0108 .1403 .16970 .0035 .0038 .0037 .0031 .00091 .00021 .00117 |
|
Mg(2)6 .5086 .2495 .38812 .0033 .0036 .0032 .0033 .00044 .00057 .00115 |
|
Mg(3) .4925 .8764 .0436 .892 .0020 .0027 .0015 .0024 .0004 .0005 .0021 |
|
Ti(3) .4925 .8764 .0436 .108 .0020 .0027 .0015 .0024 .0004 .0005 .0021 |
|
Si1 .0735 .0663 .3892 .0022 .0018 .0030 .0022 .0003 .0006 .0014 |
|
Si2 .0756 .1766 .8350 .0023 .0025 .0027 .0017 .0002 .0000 .0004 |
|
O1,1 .7329 .0642 .38787 .0031 .0026 .0042 .0028 .00029 .0009 .00108 |
|
O1,2 .2785 .4193 .38777 .0035 .0037 .0040 .0032 .00015 .0002 .00142 |
|
O1,3 .2235 .1121 .29319 .0034 .0036 .0044 .0027 .00025 .0000 .00140 |
|
O1,4 .2227 .1586 .48637 .0037 .0045 .0037 .0029 .00040 .0005 .00037 |
|
O2,1 .2357 .3229 .16281 .0032 .0022 .0042 .0035 .00019 .0003 .00114 |
|
O2,2 .7777 .9688 .16277 .0033 .0041 .0030 .0031 .00019 .0003 .00095 |
|
O2,3 .7249 .2796 .26237 .0033 .0039 .0045 .0018 .00023 .0002 .00131 |
|
O2,4 .7279 .2271 .06967 .0034 .0033 .0035 .0033 .00010 .0004 .00001 |
|
O(H) .2613 .0461 .05508 .52 .0060 .0077 .0051 .0054 .00047 .0028 .00094 |
|
H .088 .0118 .0122 .42 .0205 .0140 .0245 .0216 .0031 .0058 .0002 |
|
F .2613 .0461 .05508 .49 .0060 .0077 .0051 .0054 .0005 .0028 .00094 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Chondrodite |
|
Friedrich A, Lager G A, Kunz M, Chakoumakos B C, Smyth J R, Schultz A J |
|
American Mineralogist 86 (2001) 981-989 |
|
Temperature-dependent single-crystal neutron diffraction study of natural |
|
chondrodite and clinohumite |
|
Sample from Tilley Foster Mine, Brewster, NY at T = 295 K |
|
_database_code_amcsd 0002666 |
|
4.7401 10.2843 7.8831 109.097 90 90 P2_1/b |
|
atom x y z occ Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
Mg(1) .5 0 .5 .880 .0089 .00643 .00867 .01003 .00046 .00028 .00184 |
|
Fe(1) .5 0 .5 .120 .0089 .00643 .00867 .01003 .00046 .00028 .00184 |
|
Mg(2) .0104 .17356 .3072 .0078 .00628 .00694 .01029 .00027 .00016 .00299 |
|
Mg(3) .4921 .88631 .0792 .0088 .00784 .00850 .00961 .00005 .00039 .00289 |
|
Si1 .0760 .1442 .7040 .0067 .0034 .0073 .0089 .00003 .00029 .00250 |
|
O1 .7792 .00099 .2941 .0086 .00734 .00758 .01077 .00008 .00016 .00323 |
|
O2 .7268 .24079 .1251 .0087 .00645 .00786 .00997 .00016 .00067 .00112 |
|
O3 .2238 .16899 .5286 .0090 .00687 .01006 .00995 .00029 .00020 .00414 |
|
O4 .2646 .85471 .2946 .0086 .00505 .00926 .01092 .00008 .00002 .00306 |
|
O(H) .2593 .05668 .0988 .430 .0114 .01050 .00973 .01374 .00166 .00327 .00402 |
|
H .0895 .0138 .0190 .430 .0269 .0145 .0304 .0280 .0045 .0067 .0029 |
|
F .2593 .05668 .0988 .570 .0114 .01050 .00973 .01374 .00166 .00327 .00402 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Chondrodite |
|
Friedrich A, Lager G A, Kunz M, Chakoumakos B C, Smyth J R, Schultz A J |
|
American Mineralogist 86 (2001) 981-989 |
|
Temperature-dependent single-crystal neutron diffraction study of natural |
|
chondrodite and clinohumite |
|
Sample: from Tilley Foster Mine, Brewster, NY at T = 100 K |
|
_database_code_amcsd 0002667 |
|
4.7345 10.2674 7.8716 109.060 90 90 P2_1/b |
|
atom x y z occ Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
Mg(1) .5 0 .5 .89 .0060 .00568 .00538 .00548 .00019 .00001 .00048 |
|
Fe(1) .5 0 .5 .11 .0060 .00568 .00538 .00548 .00019 .00001 .00048 |
|
Mg(2) .0102 .17377 .3069 .0054 .00476 .00497 .00568 .00002 .00031 .00114 |
|
Mg(3) .4924 .88658 .0794 .0066 .00622 .00624 .00638 .00012 .00012 .00154 |
|
Si1 .0758 .1442 .7041 .0054 .0039 .0055 .0055 .00010 .00007 .00091 |
|
O1 .7788 .00120 .2940 .0066 .00635 .00599 .00680 .00004 .00018 .00169 |
|
O2 .7272 .24065 .1252 .0066 .00572 .00582 .00642 .00004 .00060 .00024 |
|
O3 .2239 .16886 .5284 .0069 .00614 .00737 .00642 .00020 .00008 .00218 |
|
O4 .2649 .85492 .2948 .0066 .00475 .00695 .00683 .00023 .00004 .00147 |
|
O(H) .2590 .05679 .0987 .432 .0086 .00875 .00748 .00862 .00091 .00240 .00207 |
|
H .0885 .0135 .0194 .432 .0218 .0118 .0258 .0215 .0035 .0052 .0027 |
|
F .2590 .05679 .0987 .568 .0086 .00875 .00748 .00862 .00091 .00240 .00207 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Chondrodite |
|
Friedrich A, Lager G A, Kunz M, Chakoumakos B C, Smyth J R, Schultz A J |
|
American Mineralogist 86 (2001) 981-989 |
|
Temperature-dependent single-crystal neutron diffraction study of natural |
|
chondrodite and clinohumite |
|
Sample from Tilley Foster Mine, Brewster, NY at T = 10 K |
|
_database_code_amcsd 0002668 |
|
4.7321 10.2641 7.8673 109.052 90 90 P2_1/b |
|
atom x y z occ Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
Mg(1) .5 0 .5 .89 .0055 .00398 .00584 .00492 .00006 .00005 .00021 |
|
Fe(1) .5 0 .5 .11 .0055 .00398 .00584 .00492 .00006 .00005 .00021 |
|
Mg(2) .0102 .17382 .3069 .0050 .00345 .00476 .00582 .00036 .00030 .00095 |
|
Mg(3) .4925 .88651 .0795 .0060 .00501 .00612 .00599 .00044 .00038 .00127 |
|
Si1 .0761 .1443 .7041 .0048 .0034 .0050 .0052 .00021 .00025 .00094 |
|
O1 .7789 .00113 .2939 .0061 .00528 .00586 .00650 .00000 .00001 .00153 |
|
O2 .7273 .24056 .1251 .0061 .00456 .00592 .00612 .00040 .00068 .00024 |
|
O3 .2241 .16887 .5284 .0063 .00483 .00708 .00617 .00011 .00018 .00195 |
|
O4 .2651 .85480 .2947 .0063 .00425 .00684 .00668 .00023 .00027 .00143 |
|
O(H) .2590 .05677 .0987 .422 .0080 .00788 .00694 .00832 .00094 .00235 .00185 |
|
H .0896 .0139 .0192 .422 .0201 .0100 .0232 .0200 .0029 .0034 .0003 |
|
F .2590 .05677 .0987 .578 .0080 .00788 .00694 .0083 .00094 .00235 .00185 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Ringwoodite |
|
Smyth J R, Holl C M, Frost D J, Jacobsen S D, Langenhorst F, McCammon C A |
|
American Mineralogist 88 (2003) 1402-1407 |
|
Structural systematics of hydrous ringwoodite and water in Earth's interior |
|
Sample: Ringby4 |
|
_database_code_amcsd 0003158 |
|
8.0633 8.0633 8.0633 90 90 90 *Fd3m |
|
.125 .125 .125 |
|
atom x y z occ U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
SiTet .125 .125 .125 .00426 .00426 .00426 0 0 0 |
|
MgOct .5 .5 .5 .998 .00516 .00516 .00516 -.00058 -.00058 -.00058 |
|
O .24391 .24391 .24391 .00459 .00459 .00459 -.00044 -.00044 -.00044 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Ringwoodite |
|
Smyth J R, Holl C M, Frost D J, Jacobsen S D, Langenhorst F, McCammon C A |
|
American Mineralogist 88 (2003) 1402-1407 |
|
Structural systematics of hydrous ringwoodite and water in Earth's interior |
|
Sample: Ringby2 |
|
_database_code_amcsd 0003159 |
|
8.0682 8.0682 8.0682 90 90 90 *Fd3m |
|
.125 .125 .125 |
|
atom x y z occ U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
SiTet .125 .125 .125 .994 .00405 .00405 .00405 0 0 0 |
|
MgOct .5 .5 .5 .972 .00488 .00488 .00488 -.00032 -.00032 -.00032 |
|
O .24393 .24393 .24393 .00475 .00475 .00475 -.00051 -.00051 -.00051 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Ringwoodite |
|
Smyth J R, Holl C M, Frost D J, Jacobsen S D, Langenhorst F, McCammon C A |
|
American Mineralogist 88 (2003) 1402-1407 |
|
Structural systematics of hydrous ringwoodite and water in Earth's interior |
|
Sample: Ringby5 |
|
_database_code_amcsd 0003160 |
|
8.0687 8.0687 8.0687 90 90 90 *Fd3m |
|
.125 .125 .125 |
|
atom x y z occ U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
SiTet .125 .125 .125 .00479 .00479 .00479 0 0 0 |
|
MgOct .5 .5 .5 .973 .00556 .00556 .00556 -.00060 -.00060 -.00060 |
|
O .24377 .24377 .24377 .00545 .00545 .00545 -.00056 -.00056 -.00056 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Ringwoodite |
|
Smyth J R, Holl C M, Frost D J, Jacobsen S D, Langenhorst F, McCammon C A |
|
American Mineralogist 88 (2003) 1402-1407 |
|
Structural systematics of hydrous ringwoodite and water in Earth's interior |
|
Sample: SZ0107 |
|
_database_code_amcsd 0003161 |
|
8.09027 8.09027 8.09027 90 90 90 *Fd3m |
|
.125 .125 .125 |
|
atom x y z occ U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
SiTet .125 .125 .125 .995 .00458 .00458 .00458 0 0 0 |
|
MgOct .5 .5 .5 .854 .00489 .00489 .00489 -.00042 -.00042 -.00042 |
|
FeOct .5 .5 .5 .103 .00489 .00489 .00489 -.00042 -.00042 -.00042 |
|
O .24354 .24354 .24354 .00530 .00530 .00530 -.00030 -.00030 -.00030 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Ringwoodite |
|
Smyth J R, Holl C M, Frost D J, Jacobsen S D, Langenhorst F, McCammon C A |
|
American Mineralogist 88 (2003) 1402-1407 |
|
Structural systematics of hydrous ringwoodite and water in Earth's interior |
|
Sample: SZ0002 |
|
_database_code_amcsd 0003162 |
|
8.0904 8.0904 8.0904 90 90 90 *Fd3m |
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.125 .125 .125 |
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atom x y z occ U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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SiTet .125 .125 .125 .00590 .00590 .00590 0 0 0 |
|
MgOct .5 .5 .5 .869 .00547 .00547 .00547 -.00039 -.00039 -.00039 |
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FeOct .5 .5 .5 .108 .00547 .00547 .00547 -.00039 -.00039 -.00039 |
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O .24345 .24345 .24345 .00601 .00601 .00601 -.00006 -.00006 -.00006 |
|
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| |
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Ringwoodite |
|
Smyth J R, Holl C M, Frost D J, Jacobsen S D, Langenhorst F, McCammon C A |
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American Mineralogist 88 (2003) 1402-1407 |
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Structural systematics of hydrous ringwoodite and water in Earth's interior |
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Sample: SZ9901 |
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_database_code_amcsd 0003163 |
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8.0944 8.0944 8.0944 90 90 90 *Fd3m |
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.125 .125 .125 |
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atom x y z occ U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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SiTet .125 .125 .125 .00581 .00581 .00581 0 0 0 |
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MgOct .5 .5 .5 .866 .00548 .00548 .00548 -.00045 -.00045 -.00045 |
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FeOct .5 .5 .5 .115 .00548 .00548 .00548 -.00045 -.00045 -.00045 |
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O .24328 .24328 .24328 .00530 .00530 .00530 -.00026 -.00026 -.00026 |
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| |
|
Ringwoodite |
|
Smyth J R, Holl C M, Frost D J, Jacobsen S D, Langenhorst F, McCammon C A |
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American Mineralogist 88 (2003) 1402-1407 |
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Structural systematics of hydrous ringwoodite and water in Earth's interior |
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Sample: SZ0104 |
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_database_code_amcsd 0003164 |
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8.1053 8.1053 8.1053 90 90 90 *Fd3m |
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.125 .125 .125 |
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atom x y z occ U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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SiTet .125 .125 .125 .987 .00673 .00673 .00673 0 0 0 |
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MgOct .5 .5 .5 .832 .00564 .00564 .00564 -.00064 -.00064 -.00064 |
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FeOct .5 .5 .5 .129 .00564 .00564 .00564 -.00064 -.00064 -.00064 |
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O .24341 .24341 .24341 .00668 .00668 .00668 .00002 .00002 .00002 |
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| |
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Enstatite |
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Smyth J R, Mierdel K, Keppler H, Langenhorst F, Dubrovinsky L, Nestola F |
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American Mineralogist 92 (2007) 973-976 |
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Crystal chemistry of hydration in aluminous orthopyroxene |
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Locality: synthetic |
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_database_code_amcsd 0004362 |
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18.1876 8.7352 5.1789 90 90 90 Pbca |
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atom x y z occ Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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MgM2 .37904 .48367 .35223 .958 .0086 .0104 .0101 .0054 -.0012 -.0020 .0000 |
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MgM1 .37604 .65378 .86086 .79 .0061 .0062 .0080 .0042 -.0001 -.0009 -.0002 |
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AlM1 .37604 .65378 .86086 .21 .0061 .0062 .0080 .0042 -.0001 -.0009 -.0002 |
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Si1 .27135 .34230 .04527 .0058 .0056 .0080 .0039 -.0006 -.0001 .0002 |
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Si2 .47307 .33717 .80610 .75 .0075 .0068 .0097 .0060 .0001 .0002 .0004 |
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Al2 .47307 .33717 .80610 .25 .0075 .0068 .0097 .0060 .0001 .0002 .0004 |
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O1a .18267 .3391 .0325 .0082 .0057 .0117 .0072 -.0012 -.0010 .0016 |
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O2a .31066 .5049 .0380 .0082 .0084 .0102 .0061 -.0020 -.0005 .0002 |
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O3a .30260 .2233 -.1737 .0083 .0079 .0121 .0051 -.0003 .0001 -.0017 |
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O1b .56356 .3374 .8088 .0090 .0077 .0114 .0079 -.0008 .0016 .0020 |
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O2b .43269 .4854 .6889 .0093 .0091 .0132 .0055 -.0017 -.0011 .0004 |
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O3b .44653 .1910 .6142 .0093 .0079 .0108 .0092 .0002 .0010 -.0023 |
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| |
|
Wadsleyite |
|
Holl C M, Smyth J R, Jacobsen S D, Frost D J |
| |
American Mineralogist 93 (2008) 598-607 |
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Effects of hydration on the structure and compressibility of wadsleyite, beta-(Mg2SiO4) |
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Locality: synthetic |
|
Sample: SS0401, 1.66 wt% H2O |
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_database_code_amcsd 0004543 |
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5.6807 11.5243 8.2515 90 90.090 90 *I2/m |
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.25 .25 .25 |
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atom x y z occ Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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MgM1 0 0 0 .0124 .0137 .0069 .0165 -.0005 -.0007 .0028 |
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MgM2 -.00014 .25 .97051 .0069 .0085 .0047 .0076 0 .0000 0 |
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MgM3a .25 .12299 .25 .871 .0087 .0067 .0106 .0078 0 -.0005 0 |
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WatM3a .25 .12299 .25 .129 .0087 .0067 .0106 .0078 0 -.0005 0 |
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MgM3b .75 .37703 .25 .857 .0093 .0071 .0120 .0086 .0003 0 0 |
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WatM3b .75 .37703 .25 .129 .0093 .0071 .0120 .0086 .0003 0 0 |
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Si .00000 .12083 .61574 .00666 .0063 .0065 .0072 .00017 .0000 -.00023 |
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O1 .0002 .25 .2237 .0086 .0068 .0091 .0100 0 .0008 0 |
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O2 .0002 .25 .7163 .0076 .0090 .0070 .0068 0 .0007 0 |
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O3 -.0003 .01245 .74375 .0087 .0088 .0090 .0083 -.0003 .0002 .0005 |
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O4 .2605 .12355 .99419 .0072 .0075 .0056 .0085 .0006 .0002 .0006 |
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O4b .7389 .37644 .99419 .0074 .0074 .0067 .0080 -.0006 .0011 -.0009 |
|
|
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|
| |
|
Wadsleyite |
|
Holl C M, Smyth J R, Jacobsen S D, Frost D J |
| |
American Mineralogist 93 (2008) 598-607 |
|
Effects of hydration on the structure and compressibility of wadsleyite, beta-(Mg2SiO4) |
|
Locality: synthetic |
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Sample: SS0402, 1.18 wt% H2O |
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_database_code_amcsd 0004544 |
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5.6862 11.5023 8.2526 90 90.013 90 Imma |
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atom x y z occ Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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MgM1 0 0 0 .0122 .0080 .0146 .0116 0 0 .0013 |
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MgM2 0 .25 .97034 .0098 .0066 .0073 .0079 0 0 0 |
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MgM3 .25 .12426 .25 .8900 .0075 .0110 .0076 .0087 0 -.0007 0 |
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WatM3 .25 .12426 .25 .0916 .0075 .0110 .0076 .0087 0 -.0007 0 |
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Si 0 .12059 .61601 .0069 .0068 .0062 .00665 0 0 -.0001 |
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O1 0 .25 .2214 .0061 .0099 .0099 .0086 0 0 0 |
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O2 0 .25 .7160 .0092 .0074 .0061 .0076 0 0 0 |
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O3 0 .98816 .25591 .0096 .0081 .0071 .0083 0 0 0 |
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O4 .26118 .12338 .99381 .0067 .0079 .0077 .00744 .0003 .0011 .0002 |
|
|
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|
| |
|
Wadsleyite |
|
Holl C M, Smyth J R, Jacobsen S D, Frost D J |
| |
American Mineralogist 93 (2008) 598-607 |
|
Effects of hydration on the structure and compressibility of wadsleyite, beta-(Mg2SiO4) |
|
Locality: synthetic |
|
Sample: SS0403, 0.38 wt% H2O |
|
_database_code_amcsd 0004545 |
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5.6951 11.4628 8.2565 90 90.001 90 Imma |
|
atom x y z occ Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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MgM1 0 0 0 .0075 .00484 .0080 .00676 0 0 .00026 |
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MgM2 0 .25 .97005 .0064 .00495 .0050 .00544 0 0 0 |
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MgM3 .25 .12634 .25 .9614 .0054 .00718 .0061 .00621 0 -.00084 0 |
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WatM3 .25 .12634 .25 .0296 .0054 .00718 .0061 .00621 0 -.00084 0 |
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Si 0 .12012 .61649 .0043 .00411 .00377 .00406 0 0 .00002 |
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O1 0 .25 .21929 .0047 .0052 .0065 .00544 0 0 0 |
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O2 0 .25 .71641 .0070 .0035 .0037 .00471 0 0 0 |
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O3 0 .98937 .25617 .0065 .0048 .0049 .00538 0 0 0 |
|
O4 .26184 .12297 .99324 .0044 .0051 .0052 .00491 -.00016 .00089 .00020 |
|
|
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|
| |
|
Wadsleyite |
|
Holl C M, Smyth J R, Jacobsen S D, Frost D J |
| |
American Mineralogist 93 (2008) 598-607 |
|
Effects of hydration on the structure and compressibility of wadsleyite, beta-(Mg2SiO4) |
|
Sample: WS3056, 0.005 wt% H2O |
|
_database_code_amcsd 0004546 |
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5.7008 11.4407 8.2582 90 90.000 90 Imma |
|
atom x y z Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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MgM1 0 0 0 .0050 .0024 .0086 .0053 0 0 -.0008 |
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MgM2 0 .25 .97088 .0057 .0020 .0073 .0050 0 0 0 |
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MgM3 .25 .12750 .25 .0045 .0043 .0073 .0054 0 -.0012 0 |
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Si 0 .11990 .61705 .0035 .0025 .0052 .0037 0 0 -.0002 |
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O1 0 .25 .2161 .0040 .0052 .0050 .0048 0 0 0 |
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O2 0 .25 .7165 .0072 .0019 .0062 .0051 0 0 0 |
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O3 0 .98993 .2554 .0068 .0021 .0065 .0051 0 0 0 |
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O4 .2617 .12277 .99216 .0048 .0027 .0077 .0051 -.0004 .0000 -.0002 |
|
|
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|
| |
|
Forsterite |
|
Hushur A, Manghnani M H, Smyth J R, Nestola F, Frost D J |
| |
American Mineralogist 94 (2009) 751-760 |
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Crystal chemistry of hydrous forsterite and its vibrational properties up to 41 GPa |
|
Locality: synthetic |
|
Sample: Anhydrous Fo100 |
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_database_code_amcsd 0004936 |
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4.7552 10.1985 5.9822 90 90 90 Pbnm |
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atom x y z occ Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
Mg1 .0 .0 .0 .997 .00651 .0060 .0080 .0056 .0 .0 .0 |
|
Mg2 .99148 .27747 .25 .999 .00629 .0067 .0056 .0066 .0 .0 .00015 |
|
Si1 .42643 .09402 .25 .995 .00456 .0040 .0048 .0049 .0 .0 .00004 |
|
O1 .7660 .09150 .25 .0057 .0039 .0069 .0063 .0 .0 .0001 |
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O2 .2217 .44710 .25 .0056 .0056 .0047 .0064 .0 .0 -.0000 |
|
O3 .2775 .16305 .03313 .00606 .0057 .0069 .0056 .0014 -.0003 .0002 |
|
|
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|
| |
|
Forsterite |
|
Hushur A, Manghnani M H, Smyth J R, Nestola F, Frost D J |
| |
American Mineralogist 94 (2009) 751-760 |
|
Crystal chemistry of hydrous forsterite and its vibrational properties up to 41 GPa |
|
Locality: synthetic |
|
Sample: SZ0408A |
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_database_code_amcsd 0004937 |
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4.7545 10.2068 5.9863 90 90 90 Pbnm |
|
atom x y z occ Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
Mg1 .0 .0 .0 .984 .00728 .0064 .0090 .00638 .0 .0 .0 |
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Mg2 .99130 .27702 .25 1.002 .00725 .0073 .00638 .0081 .0 .0 .00028 |
|
Si .42626 .09377 .25 .994 .00515 .00425 .00561 .00558 .0 .0 .00004 |
|
O1 .7661 .09134 .25 .00593 .0042 .0074 .0062 .0 .0 -.0001 |
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O2 .2217 .44673 .25 .00640 .0063 .0057 .0072 .0 .0 -.0004 |
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O3 .27705 .16301 .03280 .00662 .0061 .0073 .0064 .0011 .0001 -.0000 |
|
|
| Download AMC data (View Text File)
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|
| |
|
Forsterite |
|
Hushur A, Manghnani M H, Smyth J R, Nestola F, Frost D J |
| |
American Mineralogist 94 (2009) 751-760 |
|
Crystal chemistry of hydrous forsterite and its vibrational properties up to 41 GPa |
|
Locality: synthetic |
|
Sample: SZ0408B |
|
_database_code_amcsd 0004938 |
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4.7547 10.20416 5.98494 90 90 90 Pbnm |
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atom x y z occ Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
Mg1 .0 .0 .0 .990 .0075 .0065 .0089 .0070 .0 .0 .0 |
|
Mg2 .9911 .27714 .25 1.001 .0078 .0074 .0070 .0090 .0 .0 .0000 |
|
Si .4263 .09380 .25 .993 .0060 .0047 .0061 .0073 .0 .0 .0002 |
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O1 .7659 .0914 .25 .0065 .0047 .0072 .0076 .0 .0 .0006 |
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O2 .2216 .4469 .25 .0070 .0067 .0063 .0079 .0 .0 -.0005 |
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O3 .2774 .16284 .0330 .0074 .0066 .0073 .0082 .0012 -.0003 .0005 |
|
|
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| |
|
Celestine |
|
Jacobsen S D, Smyth J R, Swope R J, Downs R T |
|
The Canadian Mineralogist 36 (1998) 1053-1060 |
|
Rigid-body character of the SO4 groups in celestine, anglesite and |
|
barite |
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_database_code_amcsd 0005557 |
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6.8671 8.3545 5.3458 90 90 90 Pbnm |
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atom x y z U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
Sr .15818 .18395 .25 .01005 .00757 .01681 .00026 0 0 |
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S .18505 .43797 .75 .00797 .00762 .00896 -.00014 0 0 |
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O1 .0923 .5952 .75 .0195 .0119 .0299 .0084 0 0 |
|
O2 .0418 .3071 .75 .0126 .0161 .0210 -.0066 0 0 |
|
O3 .3107 .4222 .9744 .0138 .0156 .0116 -.0011 -.0040 .0006 |
|
|
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| |
|
Anglesite |
|
Jacobsen S D, Smyth J R, Swope R J, Downs R T |
|
The Canadian Mineralogist 36 (1998) 1053-1060 |
|
Rigid-body character of the SO4 groups in celestine, anglesite and |
|
barite |
|
_database_code_amcsd 0005558 |
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6.9549 8.472 5.3973 90 90 90 Pbnm |
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atom x y z U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
Pb .16716 .18798 .25 .02194 .01293 .02321 .00110 0 0 |
|
S .1849 .4358 .75 .0124 .0096 .0088 -.0003 0 0 |
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O1 .0946 .5915 .75 .025 .014 .035 .008 0 0 |
|
O2 .0424 .3072 .75 .015 .022 .025 -.008 0 0 |
|
O3 .3090 .4189 .9726 .0195 .0192 .0129 -.0024 -.0057 .0016 |
|
|
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|
| |
|
Barite |
| |
Jacobsen S D, Smyth J R, Swope R J, Downs R T |
|
The Canadian Mineralogist 36 (1998) 1053-1060 |
|
Rigid-body character of the SO4 groups in celestine, anglesite and |
|
barite |
|
_database_code_amcsd 0005559 |
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7.1540 8.8790 5.4540 90 90 90 Pbnm |
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atom x y z U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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Ba .15842 .18453 .25 .01025 .00843 .01298 -.00048 0 0 |
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S .19082 .43749 .75 .0091 .0084 .0093 .00033 0 0 |
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O1 .1072 .5870 .75 .0266 .0131 .0280 .0105 0 0 |
|
O2 .0498 .3176 .75 .0117 .0209 .0202 -.0067 0 0 |
|
O3 .3118 .4194 .9704 .0149 .0149 .0103 -.0020 -.0028 .0008 |
|
|
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| |
|
Baryte |
|
Jacobsen S D, Smyth J R, Swope R J, Downs R T |
|
The Canadian Mineralogist 36 (1998) 1053-1060 |
|
Rigid-body character of the SO4 groups in celestine, anglesite and |
|
barite |
|
_database_code_amcsd 0005560 |
|
7.1540 8.8790 5.4540 90 90 90 Pbnm |
|
atom x y z U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
Ba .15842 .18453 .25 .01025 .00843 .01298 -.00048 0 0 |
|
S .19082 .43749 .75 .0091 .0084 .0093 .00033 0 0 |
|
O1 .1072 .5870 .75 .0266 .0131 .0280 .0105 0 0 |
|
O2 .0498 .3176 .75 .0117 .0209 .0202 -.0067 0 0 |
|
O3 .3118 .4194 .9704 .0149 .0149 .0103 -.0020 -.0028 .0008 |
|
|
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|
| |
|
Phengite |
| |
Smyth J R, Jacobsen S D, Swope R J, Angel R J, Arlt T, Domanik K, Holloway J R |
| |
European Journal of Mineralogy 12 (2000) 955-963 |
|
Crystal structures and compressibilities of synthetic 2M_1 and 3T phengite micas |
|
Sample: synthetic 2M_1 |
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_database_code_amcsd 0006844 |
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5.2046 9.0368 19.886 90 95.615 90 C2/c |
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atom x y z occ Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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K 0 .0936 .25 .964 .0314 .0303 .0271 .037 0 .0027 0 |
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AlM2 .2463 .08152 .00008 .588 .0144 .0167 .0116 .0146 .0002 .0004 .0005 |
|
MgM2 .2463 .08152 .00008 .365 .0144 .0167 .0116 .0146 .0002 .0004 .0005 |
|
FeM2 .2463 .08152 .00008 .019 .0144 .0167 .0116 .0146 .0002 .0004 .0005 |
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SiT1 .4619 .92804 .13519 .952 .0135 .0151 .0093 .0160 -.0003 .0009 .0002 |
|
AlT1 .4619 .92804 .13519 .048 .0135 .0151 .0093 .0160 -.0003 .0009 .0002 |
|
SiT2 .4524 .25805 .13522 .952 .0140 .0145 .0121 .0153 -.0003 .0009 .0002 |
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AlT2 .4524 .25805 .13522 .048 .0140 .0145 .0121 .0153 -.0003 .0009 .0002 |
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O1 .4601 .0931 .16892 .0187 .0235 .0124 .0201 -.0005 .0017 .0009 |
|
O2 .2253 .8349 .16261 .0179 .0129 .0198 .0211 -.0038 .0021 -.0004 |
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O3 .2256 .3478 .16924 .0193 .0209 .0200 .0167 .0046 .0007 -.0011 |
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O4 .4530 .9349 .05491 .0182 .0183 .0198 .0166 -.0020 .0019 .0002 |
|
O5 .4016 .2513 .05458 .0176 .0184 .0186 .0152 -.0003 -.0015 .0020 |
|
Oh6 .4555 .5661 .05460 .6 .0261 .0354 .0205 .0228 .0067 .0043 -.0013 |
|
F6 .4555 .5661 .05460 .4 .0261 .0354 .0205 .0228 .0067 .0043 -.0013 |
|
H .395 .634 .058 .6 .023 |
|
|
| Download AMC data (View Text File)
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|
| |
|
Phengite |
| |
Smyth J R, Jacobsen S D, Swope R J, Angel R J, Arlt T, Domanik K, Holloway J R |
| |
European Journal of Mineralogy 12 (2000) 955-963 |
|
Crystal structures and compressibilities of synthetic 2M_1 and 3T phengite micas |
|
Sample: synthetic 3T |
|
_database_code_amcsd 0006845 |
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5.2110 5.2110 29.689 90 90 120 P3_112 |
|
atom x y z occ Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
K .1239 .2477 1/6 .0347 .0280 .038 .0413 .0191 -.0018 0 |
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AlM2 -.1975 -.09875 0 .403 .0124 .0122 .0122 .0128 .0061 0 -.0006 |
|
MgM2 -.1975 -.09875 0 .25 .0124 .0122 .0122 .0128 .0061 0 -.0006 |
|
FeM2 -.1975 -.09875 0 .013 .0124 .0122 .0122 .0128 .0061 0 -.0006 |
|
AlM3 .4550 .2275 0 .403 .0175 .015 .0131 .025 .0075 0 .001 |
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MgM3 .4550 .2275 0 .25 .0175 .015 .0131 .025 .0075 0 .001 |
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FeM3 .4550 .2275 0 .013 .0175 .015 .0131 .025 .0075 0 .001 |
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SiT1 .7900 .5815 .0903 .952 .0159 .0182 .0219 .0069 .0106 -.0012 .0005 |
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AlT1 .7900 .5815 .0903 .048 .0159 .0182 .0219 .0069 .0106 -.0012 .0005 |
|
SiT2 .4714 .9221 .0900 .952 .0115 .0014 .0014 .029 -.0011 -.0011 -.0009 |
|
AlT2 .4714 .9221 .0900 .048 .0115 .0014 .0014 .029 -.0011 -.0011 -.0009 |
|
O1 .7564 .5698 .0361 .016 .008 .008 .022 -.004 .001 .001 |
|
O2 .4973 .9267 .0367 .019 .018 .011 .018 -.001 -.000 .005 |
|
O3 .6411 .7568 .1129 .021 .016 .028 .026 .016 -.002 -.003 |
|
O4 .1273 .7350 .1092 .017 .015 .015 .021 -.011 .001 .001 |
|
O5 .616 .252 .1124 .025 .042 .030 .021 .032 -.002 -.001 |
|
Oh6 .133 .198 .0363 .6 .024 .032 .029 .023 .022 -.002 -.003 |
|
F6 .133 .198 .0363 .4 .024 .032 .029 .023 .022 -.002 -.003 |
|
H .076 .280 .039 .6 .03 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Olivine |
| |
McCormick T C, Smyth J R, Lofgren G E |
| |
Physics and Chemistry of Minerals 14 (1987) 368-372 |
|
Site occupancies of minor elements in synthetic olivines as |
|
determined by channeling-enhanced X-ray emission |
|
Locality: sample from San Carlos, Arizona |
|
_database_code_amcsd 0007438 |
|
4.7641 10.2269 5.9952 90 90 90 Pbnm |
|
atom x y z occ B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
FeM1 0 0 0 .097 .0035 .00122 .00232 .00001 -.00037 -.00040 |
|
MgM1 0 0 0 .903 .0035 .00122 .00232 .00001 -.00037 -.00040 |
|
FeM2 .99000 .27770 .25 .093 .0049 .00082 .00278 .00011 0 0 |
|
MgM2 .99000 .27770 .25 .907 .0049 .00082 .00278 .00011 0 0 |
|
Si .42649 .09432 .25 .0020 .00069 .00193 .00004 0 0 |
|
O1 .7661 .09172 .25 .0027 .00131 .0029 .00022 0 0 |
|
O2 .2206 .44764 .25 .0044 .00074 .0034 .00004 0 0 |
|
O3 .2783 .16309 .0337 .0040 .00120 .0030 .00000 -.0002 .00048 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Witherite |
|
Holl C M, Smyth J R, Laustsen H M S, Jacobsen S D, Downs R T |
| |
Physics and Chemistry of Minerals 27 (2000) 467-473 |
|
Compression of witherite to 8 GPa and the crystal structure of BaCO3 II |
|
Sample: P = 0.00 GPa |
|
_database_code_amcsd 0008420 |
|
5.316 8.892 6.428 90 90 90 Pmcn |
|
atom x y z Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
Ba .25 .41631 .75462 .00914 .00867 .00871 .01004 0 0 .00045 |
|
C .25 .7563 .9197 .0105 .0115 .0115 .0086 0 0 -.0016 |
|
O1 .25 .9010 .9115 .0158 .0170 .0101 .0201 0 0 -.0016 |
|
O2 .4596 .6841 .9194 .0156 .0110 .0142 .0216 .0025 -.0022 .0013 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Witherite |
|
Holl C M, Smyth J R, Laustsen H M S, Jacobsen S D, Downs R T |
| |
Physics and Chemistry of Minerals 27 (2000) 467-473 |
|
Compression of witherite to 8 GPa and the crystal structure of BaCO3 II |
|
Sample: P = 1.26 GPa |
|
_database_code_amcsd 0008421 |
|
5.300 8.868 6.318 90 90 90 Pmcn |
|
atom x y z Uiso |
|
Ba .25 .4161 .7557 .011 |
|
C .25 .758 .925 .051 |
|
O1 .25 .903 .907 .017 |
|
O2 .462 .683 .927 .014 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Witherite |
|
Holl C M, Smyth J R, Laustsen H M S, Jacobsen S D, Downs R T |
| |
Physics and Chemistry of Minerals 27 (2000) 467-473 |
|
Compression of witherite to 8 GPa and the crystal structure of BaCO3 II |
|
Sample: P = 1.98 GPa |
|
_database_code_amcsd 0008422 |
|
5.292 8.856 6.246 90 90 90 Pmcn |
|
atom x y z Uiso |
|
Ba .25 .4159 .7553 .015 |
|
C .25 .757 .916 .048 |
|
O1 .25 .899 .894 .021 |
|
O2 .460 .680 .918 .022 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Witherite |
|
Holl C M, Smyth J R, Laustsen H M S, Jacobsen S D, Downs R T |
| |
Physics and Chemistry of Minerals 27 (2000) 467-473 |
|
Compression of witherite to 8 GPa and the crystal structure of BaCO3 II |
|
Sample: P = 2.95 GPa |
|
_database_code_amcsd 0008423 |
|
5.282 8.843 6.148 90 90 90 Pmcn |
|
atom x y z Uiso |
|
Ba .25 .4165 .7554 .012 |
|
C .25 .765 .904 .012 |
|
O1 .25 .904 .897 .022 |
|
O2 .459 .684 .911 .014 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Witherite |
|
Holl C M, Smyth J R, Laustsen H M S, Jacobsen S D, Downs R T |
| |
Physics and Chemistry of Minerals 27 (2000) 467-473 |
|
Compression of witherite to 8 GPa and the crystal structure of BaCO3 II |
|
Sample: P = 3.94 GPa |
|
_database_code_amcsd 0008424 |
|
5.274 8.838 6.060 90 90 90 Pmcn |
|
atom x y z Uiso |
|
Ba .25 .4165 .7559 .011 |
|
C .25 .752 .905 .017 |
|
O1 .25 .901 .894 .014 |
|
O2 .461 .678 .910 .012 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Witherite |
|
Holl C M, Smyth J R, Laustsen H M S, Jacobsen S D, Downs R T |
| |
Physics and Chemistry of Minerals 27 (2000) 467-473 |
|
Compression of witherite to 8 GPa and the crystal structure of BaCO3 II |
|
Sample: P = 4.56 GPa |
|
_database_code_amcsd 0008425 |
|
5.269 8.838 5.999 90 90 90 Pmcn |
|
atom x y z Uiso |
|
Ba .25 .4165 .7562 .011 |
|
C .25 .756 .906 .016 |
|
O1 .25 .905 .891 .011 |
|
O2 .460 .680 .908 .009 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Witherite |
|
Holl C M, Smyth J R, Laustsen H M S, Jacobsen S D, Downs R T |
| |
Physics and Chemistry of Minerals 27 (2000) 467-473 |
|
Compression of witherite to 8 GPa and the crystal structure of BaCO3 II |
|
Sample: P = 5.50 GPa |
|
_database_code_amcsd 0008426 |
|
5.260 8.846 5.895 90 90 90 Pmcn |
|
atom x y z Uiso |
|
Ba .25 .4167 .7557 .011 |
|
C .25 .760 .899 .017 |
|
O1 .25 .901 .892 .015 |
|
O2 .461 .684 .903 .011 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Witherite |
|
Holl C M, Smyth J R, Laustsen H M S, Jacobsen S D, Downs R T |
| |
Physics and Chemistry of Minerals 27 (2000) 467-473 |
|
Compression of witherite to 8 GPa and the crystal structure of BaCO3 II |
|
Sample: P = 6.20 GPa |
|
_database_code_amcsd 0008427 |
|
5.255 8.852 5.838 90 90 90 Pmcn |
|
atom x y z Uiso |
|
Ba .25 .4165 .7560 .010 |
|
C .25 .762 .895 .021 |
|
O1 .25 .901 .883 .011 |
|
O2 .462 .682 .900 .013 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Witherite |
|
Holl C M, Smyth J R, Laustsen H M S, Jacobsen S D, Downs R T |
| |
Physics and Chemistry of Minerals 27 (2000) 467-473 |
|
Compression of witherite to 8 GPa and the crystal structure of BaCO3 II |
|
Sample: P = 7.05 GPa |
|
_database_code_amcsd 0008428 |
|
5.251 8.868 5.762 90 90 90 Pmcn |
|
atom x y z Uiso |
|
Ba .25 .4168 .7551 .011 |
|
C .25 .768 .905 .011 |
|
O1 .25 .900 .875 .015 |
|
O2 .460 .684 .892 .014 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Witherite |
|
Holl C M, Smyth J R, Laustsen H M S, Jacobsen S D, Downs R T |
| |
Physics and Chemistry of Minerals 27 (2000) 467-473 |
|
Compression of witherite to 8 GPa and the crystal structure of BaCO3 II |
|
Sample: P = 7.2 GPa |
|
_database_code_amcsd 0008429 |
|
5.258 5.258 5.64 90 90 120 P-31c |
|
atom x y z |
|
Ba 2/3 1/3 .25 |
|
C 0 0 .25 |
|
O .140 .860 .25 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Thaumasite |
|
Jacobsen S D, Smyth J R, Swope R J |
| |
Physics and Chemistry of Minerals 30 (2003) 321-329 |
|
Thermal expansion of hydrated six-coordinated silicon in thaumasite, |
|
Ca3Si(OH)6(CO3)(SO4).12H2O |
|
Sample: T = 130 K |
|
Locality: unknown |
|
_database_code_amcsd 0008763 |
|
11.022 11.022 10.374 90 90 120 P6_3 |
|
atom x y z Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
Ca .19400 .98719 .25133 .00576 .00591 .00699 .00471 .00346 -.00031 .00013 |
|
Si 0 0 .00181 .00440 .0052 .0052 .0027 .00262 0 0 |
|
C 1/3 2/3 .4603 .0067 .0060 .0060 .0080 .0030 0 0 |
|
S 1/3 2/3 .98374 .0062 .0053 .0053 .0081 .00263 0 0 |
|
O1 .39117 .22671 .2510 .0132 .0071 .0106 .0209 .0036 -.0021 -.0013 |
|
O2 .26288 .40164 .2516 .0112 .0123 .0096 .0091 .0027 .0017 .0037 |
|
O3 .0044 .3391 .0695 .0100 .0092 .0067 .0134 .0035 .0004 .0036 |
|
O4 .0251 .3488 .4324 .0109 .0084 .0097 .0121 .0026 .0009 -.0032 |
|
O5 .2004 .6227 .45773 .0102 .0065 .0089 .0150 .0037 .0002 .0000 |
|
O6 .1914 .6230 .03244 .0104 .0076 .0104 .0124 .0040 .0028 .0014 |
|
O7 .1317 .1245 .1055 .0057 .0064 .0066 .0031 .0026 .0007 .0000 |
|
O8 .1313 .1247 .3958 .0061 .0038 .0047 .0067 .0000 .0004 .0000 |
|
O9 1/3 2/3 .8406 .0103 .0122 .0122 .0063 .0061 0 0 |
|
H74 .204 .184 .064 .013 |
|
H83 .194 .181 .436 .014 |
|
H12 .371 .285 .248 .017 |
|
H19 .472 .264 .267 .032 |
|
H25 .318 .475 .330 .04 |
|
H26 .287 .438 .200 .014 |
|
H35 .409 .073 .044 .029 |
|
H36 .062 .413 .054 .018 |
|
H45 .099 .452 .442 .028 |
|
H46 .389 .043 .439 .030 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Thaumasite |
|
Jacobsen S D, Smyth J R, Swope R J |
| |
Physics and Chemistry of Minerals 30 (2003) 321-329 |
|
Thermal expansion of hydrated six-coordinated silicon in thaumasite, |
|
Ca3Si(OH)6(CO3)(SO4).12H2O |
|
Sample: T = 298 K |
|
Locality: unknown |
|
_database_code_amcsd 0008764 |
|
11.0538 11.0538 10.4111 90 90 120 P6_3 |
|
atom x y z Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
Ca .19495 .98830 .25133 .01203 .01184 .01433 .01097 .00733 -.00018 .00019 |
|
Si 0 0 .00178 .00889 .00962 .00962 .00744 .00481 0 0 |
|
C 1/3 2/3 .4623 .0171 .0130 .0130 .0254 .0065 0 0 |
|
S 1/3 2/3 .98382 .01382 .01157 .01157 .0183 .00579 0 0 |
|
O1 .39147 .22797 .2552 .0292 .0167 .0199 .0470 .0062 -.0043 -.0005 |
|
O2 .26162 .40268 .2511 .0252 .0266 .0181 .0241 .0061 .0054 .0043 |
|
O3 .00286 .33941 .07047 .0229 .0193 .0167 .0315 .0081 -.0007 .0089 |
|
O4 .0246 .34872 .43169 .00233 .0195 .0200 .0291 .0087 .0030 -.0063 |
|
O5 .20088 .62300 .45809 .0257 .0149 .0230 .0386 .0091 .0004 -.0012 |
|
O6 .19215 .62270 .03198 .0236 .0152 .0234 .0314 .0092 .0050 .0025 |
|
O7 .13062 .12439 .10542 .0116 .0108 .0120 .0094 .0039 -.0003 -.0006 |
|
O8 .13044 .12471 .39610 .0118 .0114 .0106 .0112 .0038 .0007 .0011 |
|
O9 1/3 2/3 .84184 .0234 .0261 .0261 .0182 .01305 0 0 |
|
H74 .203 .179 .068 .030 |
|
H83 .196 .195 .431 .030 |
|
H12 .382 .291 .234 .042 |
|
H19 .477 .270 .276 .055 |
|
H25 .304 .465 .325 .021 |
|
H26 .300 .441 .201 .057 |
|
H35 .417 .076 .048 .017 |
|
H36 .069 .422 .056 .030 |
|
H45 .097 .451 .443 .046 |
|
H46 .386 .032 .434 .024 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Wadsleyite II |
| |
Smyth J R, Holl C M, Langenhorst F, Laustsen H M S, Rossman G R, Kleppe A, |
|
McCammon C A, Kawamoto T, van Aken P A |
| |
Physics and Chemistry of Minerals 31 (2005) 691-705 |
|
Crystal chemistry of wadsleyite II and water in the Earth's interior |
|
Sample: 1 |
|
Reported formula: Mg1.71 Fe.18 Al.01 H.33 Si.96 O4 |
|
_database_code_amcsd 0008922 |
|
5.6884 28.9238 8.2382 90 90 90 Imma |
|
atom x y z occ Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
Mg1 .25 .25 .75 .0092 .0099 .0081 .0096 0 .0046 0 |
|
Mg2 .5 .19993 .4938 .0110 .013 .0051 .0146 0 0 .0004 |
|
Mg3 .5 .10025 .5287 .96 .0083 .0096 .0068 .0084 0 0 -.0001 |
|
Fe2+3 .5 .10025 .5287 .02 .0083 .0096 .0068 .0084 0 0 -.0001 |
|
Fe3+3 .5 .10025 .5287 .02 .0083 .0096 .0068 .0084 0 0 -.0001 |
|
Mg4 .5 0 .5 .0109 .012 .006 .014 0 0 -.0026 |
|
Mg5 .25 .14993 .25 .904 .0091 .0081 .0112 .0081 0 -.0038 0 |
|
Mg6 .25 .04885 .25 .954 .0069 .0061 .0090 .0058 0 -.0003 0 |
|
Si1 0 .25 .3774 .253 .0068 .0055 .0068 .0080 0 0 0 |
|
Si2 0 .15249 .6167 .458 .0050 .0057 .0043 .0048 0 0 .0002 |
|
Si3 0 .04869 .6157 .502 .0073 .0063 .0077 .0078 0 0 .0001 |
|
O1 0 -.00491 .2570 .5 .0073 .010 .012 .010 0 0 .0025 |
|
O2 0 .09960 .2246 .5 .0109 .0071 .0136 .0119 0 0 .0003 |
|
O3 0 .20301 .2598 .5 .0098 .009 .0109 .0089 0 0 .0007 |
|
O4 .2377 .05008 .5056 .0126 .016 .0110 .0104 -.0025 .0013 -.0007 |
|
O5 .2411 .15066 .5050 .0041 .0023 .0016 .0083 -.002 .0018 .0004 |
|
O6 .2416 .25 .4956 .5 .0096 .006 .012 .011 0 .0032 0 |
|
O7 0 .09990 .7174 .5 .0099 .0087 .0128 .0082 0 0 .0014 |
|
O8 0 .19653 .7468 .5 .0107 .008 .0160 .0081 0 0 .0039 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Wadsleyite II |
| |
Smyth J R, Holl C M, Langenhorst F, Laustsen H M S, Rossman G R, Kleppe A, |
|
McCammon C A, Kawamoto T, van Aken P A |
| |
Physics and Chemistry of Minerals 31 (2005) 691-705 |
|
Crystal chemistry of wadsleyite II and water in the Earth's interior |
|
Sample: 2 |
|
Reported formula: Mg1.60 Fe.22 Al.01 H.44 Si.97 O4 |
|
_database_code_amcsd 0008923 |
|
5.6896 29.104 8.243 90 90 90 Imma |
|
atom x y z occ Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
Mg1 .25 .25 .75 .852 .0100 .009 .010 .012 0 .0006 0 |
|
Fe2+1 .25 .25 .75 .074 .0100 .009 .010 .012 0 .0006 0 |
|
Fe3+1 .25 .25 .75 .074 .0100 .009 .010 .012 0 .0006 0 |
|
Mg2 .5 .19934 .4927 .0093 .012 .003 .013 0 0 .0004 |
|
Mg3 .5 .0998 .5279 .95 .0098 .0110 .0076 .0106 0 0 .0035 |
|
Fe2+3 .5 .0998 .5279 .025 .0098 .0110 .0076 .0106 0 0 .0035 |
|
Fe3+3 .5 .0998 .5279 .025 .0098 .0110 .0076 .0106 0 0 .0035 |
|
Mg4 .5 0 .5 .91 .012 .011 .010 .016 0 0 -.0022 |
|
Fe2+4 .5 0 .5 .045 .012 .011 .010 .016 0 0 -.0022 |
|
Fe3+4 .5 0 .5 .045 .012 .011 .010 .016 0 0 -.0022 |
|
Mg5 .25 .15017 .25 .854 .0116 .0107 .014 .0102 0 -.0006 0 |
|
Mg6 .25 .04883 .25 .961 .0065 .0091 .0082 .0021 0 -.0023 0 |
|
Si1 0 .25 .3779 .256 .0089 .010 .008 .0087 0 0 0 |
|
Si2 0 .15225 .6163 .425 .0020 .0044 .0004 .0012 0 0 -.0002 |
|
Si3 0 .04876 .6158 .514 .0100 .0072 .0110 .0119 0 0 -.0009 |
|
O1 0 -.0051 .2518 .5 .0133 .014 .015 .011 0 0 -.006 |
|
O2 0 .0998 .2263 .5 .0126 .0060 .020 .012 0 0 -.005 |
|
O3 0 .2029 .2636 .5 .0093 .012 .012 .004 0 0 -.004 |
|
O4 .241 .0512 .5056 .019 .033 .005 .018 .000 -.003 -.002 |
|
O5 .2426 .1517 .5032 .0024 .000 .000 .0063 .001 -.0024 .0001 |
|
O6 .2350 .25 .4948 .5 .0032 -.004 .012 .001 0 -.0032 0 |
|
O7 0 .0990 .7171 .5 .0118 .012 .011 .013 0 0 -.008 |
|
O8 0 .1962 .7429 .5 .0101 .010 .009 .011 0 0 .002 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Phase A |
| |
Holl C M, Smyth J R, Manghnani M H, Amulele G M, |
|
Sekar M, Frost D J, Prakapenka V B, Shen G |
| |
Physics and Chemistry of Minerals 33 (2006) 192-199 |
|
Crystal structure and compression of an iron-bearing Phase A to 33 GPa |
|
_database_code_amcsd 0009025 |
|
7.8678 7.8678 9.5771 90 90 120 P6_3 |
|
atom x y z occ Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
Mg1 .37273 .45537 .3843 .981 .0045 .0028 .0040 .0067 .0017 -.0024 -.0005 |
|
Fe1 .37273 .45537 .3843 .019 .0045 .0028 .0040 .0067 .0017 -.0024 -.0005 |
|
Mg2 .22477 .24370 .1120 .983 .0035 .0026 .0024 .0048 .0007 -.0003 -.0010 |
|
Fe2 .22477 .24370 .1120 .017 .0035 .0026 .0024 .0048 .0007 -.0003 -.0010 |
|
Mg3 1/3 2/3 .1020 .325 .0132 .0129 .0129 .0139 .0065 0 0 |
|
Fe3 1/3 2/3 .1020 .009 .0132 .0129 .0129 .0139 .0065 0 0 |
|
Si1 2/3 1/3 .1730 .0026 .0017 .0018 .0044 .0009 0 0 |
|
Si2 0 0 .4007 .0041 .0042 .0042 .0040 .0021 0 0 |
|
O1 .2013 .0276 -.0230 .0047 .0046 .0027 .0074 .0024 .0014 .0003 |
|
O2 .4761 .0988 .4842 .0057 .0039 .0038 .0091 .0016 -.0013 .0000 |
|
O3 .4541 .2936 .2328 .0063 .0057 .0077 .0056 .0034 .0044 -.0018 |
|
O4 .1703 .4364 .2394 .0059 .0063 .0046 .0056 .0019 -.0017 .0012 |
|
O5 2/3 1/3 0 .0036 .0024 .0024 .0060 .0012 0 0 |
|
O6 0 0 .2329 .0057 .0048 .0048 .0076 .0024 0 0 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Mathiasite |
|
Gatehouse B M, Grey I E, Smyth J R |
 |
Acta Crystallographica C39 (1983) 421-422 |
|
Structure refinement of mathiasite, (K0.62Na0.14Ba0.14Sr0.10) |
|
[Ti12.90Cr3.10Mg1.53Fe2.15Zr0.67Ca0.29V0.36]O38 |
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Locality: peridotite nodules, Bultfonten kimblerlite, South Africa |
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_database_code_amcsd 0009973 |
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9.119 9.119 9.119 69.24 69.24 69.24 R-3 |
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atom x y z occ Biso |
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KM0 0 0 0 .62 1.24 |
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NaM0 0 0 0 .14 1.24 |
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BaM0 0 0 0 .14 1.24 |
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SrM0 0 0 0 .1 1.24 |
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ZrM1 .5 .5 .5 .7 .26 |
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CaM1 .5 .5 .5 .3 .26 |
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MgM2 .3111 .3111 .3111 .45 .36 |
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FeM2 .3111 .3111 .3111 .45 .36 |
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TiM3 .3479 .1227 .0232 .15 .58 |
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CrM3 .3479 .1227 .0232 .5167 .58 |
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FeM3 .3479 .1227 .0232 .2167 .58 |
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VM3 .3479 .1227 .0232 .0389 .58 |
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NbM3 .3479 .1227 .0232 .0389 .58 |
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MgM3 .3479 .1227 .0232 .0389 .58 |
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TiM4 .3071 .7208 .1457 .38 |
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TiM5 .4754 .0832 .6386 .38 |
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MgM6 .3692 .3692 .3692 .1 2.23 |
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O1 .3084 .6261 .3820 .52 |
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O2 .1553 .2394 .9392 .52 |
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O3 .9218 .4583 .2979 .52 |
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O4 .1424 .5175 .9902 .52 |
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O5 .3901 .4879 .1343 .37 |
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O6 .7043 .2434 .0743 .42 |
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O7 .2133 .2133 .2133 .45 |
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| 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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Ringwoodite |
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Ye Y, Brown D A, Smyth J R, Panero W R, Jacobsen S D, Chang Y Y, Townsend J P, |
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Thomas S M, Hauri E H, Dera P, Frost D J |
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American Mineralogist 97 (2012) 573-582 |
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Compressibility and thermal expansion of hydrous ringwoodite with 2.5(3) wt% H2O |
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Locality: synthetic |
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Note: T = 143 K |
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_database_code_amcsd 0018824 |
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8.0746 8.0746 8.0746 90 90 90 *Fd3m |
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.125 .125 .125 |
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atom x y z occ U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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Mg .5 .5 .5 .98 .0042 .0042 .0042 -.0006 -.0006 -.0006 |
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Si .125 .125 .125 .0061 .0061 .0061 0 0 0 |
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O .2437 .2437 .2437 .0039 .0039 .0039 .0007 .0007 .0007 |
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| 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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Ringwoodite |
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Ye Y, Brown D A, Smyth J R, Panero W R, Jacobsen S D, Chang Y Y, Townsend J P, |
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Thomas S M, Hauri E H, Dera P, Frost D J |
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American Mineralogist 97 (2012) 573-582 |
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Compressibility and thermal expansion of hydrous ringwoodite with 2.5(3) wt% H2O |
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Locality: synthetic |
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Note: T = 193 K |
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_database_code_amcsd 0018825 |
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8.0756 8.0756 8.0756 90 90 90 *Fd3m |
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.125 .125 .125 |
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atom x y z occ U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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Mg .5 .5 .5 .97 .0049 .0049 .0049 -.0006 -.0006 -.0006 |
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Si .125 .125 .125 .0054 .0054 .0054 0 0 0 |
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O .2438 .2438 .2438 .0047 .0047 .0047 .0005 .0005 .0005 |
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| 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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Ringwoodite |
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Ye Y, Brown D A, Smyth J R, Panero W R, Jacobsen S D, Chang Y Y, Townsend J P, |
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Thomas S M, Hauri E H, Dera P, Frost D J |
| |
American Mineralogist 97 (2012) 573-582 |
|
Compressibility and thermal expansion of hydrous ringwoodite with 2.5(3) wt% H2O |
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Locality: synthetic |
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Note: T = 243 K |
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_database_code_amcsd 0018826 |
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8.0777 8.0777 8.0777 90 90 90 *Fd3m |
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.125 .125 .125 |
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atom x y z occ U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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Mg .5 .5 .5 .96 .0056 .0056 .0056 -.0005 -.0005 -.0005 |
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Si .125 .125 .125 .98 .0052 .0052 .0052 0 0 0 |
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O .2438 .2438 .2438 .0059 .0059 .0059 .0006 .0006 .0006 |
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| 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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| |
|
Ringwoodite |
|
Ye Y, Brown D A, Smyth J R, Panero W R, Jacobsen S D, Chang Y Y, Townsend J P, |
|
Thomas S M, Hauri E H, Dera P, Frost D J |
| |
American Mineralogist 97 (2012) 573-582 |
|
Compressibility and thermal expansion of hydrous ringwoodite with 2.5(3) wt% H2O |
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Locality: synthetic |
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Note: T = 303 K |
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_database_code_amcsd 0018827 |
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8.0816 8.0816 8.0816 90 90 90 *Fd3m |
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.125 .125 .125 |
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atom x y z occ U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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Mg .5 .5 .5 .95 .0058 .0058 .0058 -.0009 -.0009 -.0009 |
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Si .125 .125 .125 .99 .0061 .0061 .0061 0 0 0 |
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O .2438 .2438 .2438 .0065 .0065 .0065 .0005 .0005 .0005 |
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| 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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| |
|
Ringwoodite |
|
Ye Y, Brown D A, Smyth J R, Panero W R, Jacobsen S D, Chang Y Y, Townsend J P, |
|
Thomas S M, Hauri E H, Dera P, Frost D J |
| |
American Mineralogist 97 (2012) 573-582 |
|
Compressibility and thermal expansion of hydrous ringwoodite with 2.5(3) wt% H2O |
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Locality: synthetic |
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Note: T = 350 K |
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_database_code_amcsd 0018828 |
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8.0860 8.0860 8.0860 90 90 90 *Fd3m |
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.125 .125 .125 |
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atom x y z occ U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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Mg .5 .5 .5 .95 .0075 .0075 .0075 -.0007 -.0007 -.0007 |
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Si .125 .125 .125 .0083 .0083 .0083 0 0 0 |
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O .2437 .2437 .2437 .0081 .0081 .0081 .0007 .0007 .0007 |
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| 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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| |
|
Ringwoodite |
|
Ye Y, Brown D A, Smyth J R, Panero W R, Jacobsen S D, Chang Y Y, Townsend J P, |
|
Thomas S M, Hauri E H, Dera P, Frost D J |
| |
American Mineralogist 97 (2012) 573-582 |
|
Compressibility and thermal expansion of hydrous ringwoodite with 2.5(3) wt% H2O |
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Locality: synthetic |
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Note: T = 396 K |
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_database_code_amcsd 0018829 |
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8.0889 8.0889 8.0889 90 90 90 *Fd3m |
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.125 .125 .125 |
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atom x y z occ U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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Mg .5 .5 .5 .96 .0081 .0081 .0081 -.0010 -.0010 -.0010 |
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Si .125 .125 .125 .0079 .0079 .0079 0 0 0 |
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O .2437 .2437 .2437 .0079 .0079 .0079 .0007 .0007 .0007 |
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| 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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| |
|
Ringwoodite |
|
Ye Y, Brown D A, Smyth J R, Panero W R, Jacobsen S D, Chang Y Y, Townsend J P, |
|
Thomas S M, Hauri E H, Dera P, Frost D J |
| |
American Mineralogist 97 (2012) 573-582 |
|
Compressibility and thermal expansion of hydrous ringwoodite with 2.5(3) wt% H2O |
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Locality: synthetic |
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Note: T = 443 K |
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_database_code_amcsd 0018830 |
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8.0931 8.0931 8.0931 90 90 90 *Fd3m |
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.125 .125 .125 |
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atom x y z occ U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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Mg .5 .5 .5 .95 .0090 .0090 .0090 -.0010 -.0010 -.0010 |
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Si .125 .125 .125 .0088 .0088 .0088 0 0 0 |
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O .2438 .2438 .2438 .0089 .0089 .0089 .0004 .0004 .0004 |
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| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Ringwoodite |
|
Ye Y, Brown D A, Smyth J R, Panero W R, Jacobsen S D, Chang Y Y, Townsend J P, |
|
Thomas S M, Hauri E H, Dera P, Frost D J |
| |
American Mineralogist 97 (2012) 573-582 |
|
Compressibility and thermal expansion of hydrous ringwoodite with 2.5(3) wt% H2O |
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Locality: synthetic |
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Note: T = 489 K |
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_database_code_amcsd 0018831 |
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8.0976 8.0976 8.0976 90 90 90 *Fd3m |
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.125 .125 .125 |
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atom x y z occ U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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Mg .5 .5 .5 .96 .0104 .0104 .0104 -.0012 -.0012 -.0012 |
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Si .125 .125 .125 .98 .0091 .0091 .0091 0 0 0 |
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O .2438 .2438 .2438 .0101 .0101 .0101 -.0002 -.0002 -.0002 |
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| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Ringwoodite |
|
Ye Y, Brown D A, Smyth J R, Panero W R, Jacobsen S D, Chang Y Y, Townsend J P, |
|
Thomas S M, Hauri E H, Dera P, Frost D J |
| |
American Mineralogist 97 (2012) 573-582 |
|
Compressibility and thermal expansion of hydrous ringwoodite with 2.5(3) wt% H2O |
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Locality: synthetic |
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Note: T = 537 K |
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_database_code_amcsd 0018832 |
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8.1030 8.1030 8.1030 90 90 90 *Fd3m |
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.125 .125 .125 |
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atom x y z occ U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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Mg .5 .5 .5 .96 .0109 .0109 .0109 -.0017 -.0017 -.0017 |
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Si .125 .125 .125 .0116 .0116 .0116 0 0 0 |
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O .2437 .2437 .2437 .0102 .0102 .0102 .0008 .0008 .0008 |
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| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Ringwoodite |
|
Ye Y, Brown D A, Smyth J R, Panero W R, Jacobsen S D, Chang Y Y, Townsend J P, |
|
Thomas S M, Hauri E H, Dera P, Frost D J |
| |
American Mineralogist 97 (2012) 573-582 |
|
Compressibility and thermal expansion of hydrous ringwoodite with 2.5(3) wt% H2O |
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Locality: synthetic |
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Note: T = 586 K |
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_database_code_amcsd 0018833 |
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8.1084 8.1084 8.1084 90 90 90 *Fd3m |
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.125 .125 .125 |
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atom x y z occ U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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Mg .5 .5 .5 .94 .0122 .0122 .0122 -.0016 -.0016 -.0016 |
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Si .125 .125 .125 .98 .0121 .0121 .0121 0 0 0 |
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O .2436 .2436 .2436 .0132 .0132 .0132 .0008 .0008 .0008 |
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| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Ringwoodite |
|
Ye Y, Brown D A, Smyth J R, Panero W R, Jacobsen S D, Chang Y Y, Townsend J P, |
|
Thomas S M, Hauri E H, Dera P, Frost D J |
| |
American Mineralogist 97 (2012) 573-582 |
|
Compressibility and thermal expansion of hydrous ringwoodite with 2.5(3) wt% H2O |
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Locality: synthetic |
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Note: T = 635 K |
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_database_code_amcsd 0018834 |
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8.1164 8.1164 8.1164 90 90 90 *Fd3m |
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.125 .125 .125 |
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atom x y z occ U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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Mg .5 .5 .5 .92 .0127 .0127 .0127 -.0026 -.0026 -.0026 |
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Si .125 .125 .125 .95 .0116 .0116 .0116 0 0 0 |
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O .2437 .2437 .2437 .0147 .0147 .0147 .0007 .0007 .0007 |
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|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Ringwoodite |
|
Ye Y, Brown D A, Smyth J R, Panero W R, Jacobsen S D, Chang Y Y, Townsend J P, |
|
Thomas S M, Hauri E H, Dera P, Frost D J |
| |
American Mineralogist 97 (2012) 573-582 |
|
Compressibility and thermal expansion of hydrous ringwoodite with 2.5(3) wt% H2O |
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Locality: synthetic |
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Note: T = 685 K |
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_database_code_amcsd 0018835 |
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8.1279 8.1279 8.1279 90 90 90 *Fd3m |
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.125 .125 .125 |
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atom x y z occ U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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Mg .5 .5 .5 .94 .0175 .0175 .0175 -.0024 -.0024 -.0024 |
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Si .125 .125 .125 .95 .0160 .0160 .0160 0 0 0 |
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O .2438 .2438 .2438 .0180 .0180 .0180 .0004 .0004 .0004 |
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| 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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