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Grunerite |
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Finger L W |
| |
Mineralogical Society of America Special Paper 2 (1969) 95-100 |
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The crystal structure and cation distribution of a grunerite |
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Locality: Wabush iron formation, Labrador, Canada |
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_database_code_amcsd 0000002 |
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9.5642 18.393 5.3388 90 101.892 90 C2/m |
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atom x y z occ Biso B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
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Fe1 0 .08781 .5 .848 .51 .0012 .00055 .0036 0 .0008 0 |
|
Mg1 0 .08781 .5 .152 .51 .0012 .00055 .0036 0 .0008 0 |
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Fe2 0 .17936 0 .773 .51 .0012 .00048 .0045 0 .0008 0 |
|
Mg2 0 .17936 0 .227 .51 .0012 .00048 .0045 0 .0008 0 |
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Fe3 0 0 0 .888 .56 .0014 .00050 .0045 0 .0003 0 |
|
Mg3 0 0 0 .112 .56 .0014 .00050 .0045 0 .0003 0 |
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Fe4 0 .25741 .5 .985 .92 .0019 .00096 .0080 0 .0017 0 |
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Mg4 0 .25741 .5 .015 .92 .0019 .00096 .0080 0 .0017 0 |
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Si1 .2867 .0836 .2707 .44 .0009 .00041 .0040 -.00003 .0002 .0000 |
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Si2 .2993 .1667 .7780 .49 .0010 .00038 .0054 -.00019 .0003 .0000 |
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O1 .1120 .0882 .2044 .67 .0013 .0006 .0065 0 .0007 .0003 |
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O2 .1253 .1735 .7142 .59 .0009 .0006 .0068 -.0001 .0011 -.0003 |
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OH3 .1147 0 .7035 .75 1.09 .0042 .0007 .0092 0 .0023 0 |
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F3 .1147 0 .7035 .25 1.09 .0042 .0007 .0092 0 .0023 0 |
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O4 .3839 .2416 .7689 .58 .0020 .0004 .0041 -.0001 -.0002 .0002 |
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O5 .3483 .1275 .0519 .77 .0008 .0008 .0090 -.0003 .0009 .0015 |
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O6 .3478 .1182 .5530 .86 .0009 .0012 .0055 .0004 -.0001 -.0009 |
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O7 .3376 0 .2700 .74 .0019 .0000 .0146 0 .0021 0 |
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Hematite |
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Blake R L, Hessevick R E, Zoltai T, Finger L W |
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American Mineralogist 51 (1966) 123-129 |
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Refinement of the hematite structure |
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_database_code_amcsd 0000143 |
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5.038 5.038 13.772 90 90 120 R-3c |
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atom x y z B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
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Fe 0 0 .3553 .0080 .0080 .00029 .0040 0 0 |
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O .3059 0 1/4 .0068 .0083 .00046 .0042 .00058 .0012 |
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Hedenbergite |
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Ohashi Y, Burnham C W, Finger L W |
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American Mineralogist 60 (1975) 423-434 |
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The effect of Ca-Fe substitution on the clinopyroxene crystal structure |
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Fs65Wo35 |
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_database_code_amcsd 0000457 |
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9.812 9.049 5.233 90 105.3 90 C2/c |
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atom x y z occ Biso B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
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Si .2901 .0910 .23700 .41 .0014 .0012 .0038 -.0002 .0011 -.0005 |
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Fe 0 .9064 .25 .44 .0017 .0010 .0038 0 .0008 0 |
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Fe1 0 .2908 .25 .3 1.31 .0025 .0074 .0050 0 .0001 0 |
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Ca1 0 .2908 .25 .7 1.31 .0025 .0074 .0050 0 .0001 0 |
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O1 .1207 .0895 .15260 .63 .0021 .0018 .0056 .0003 .0011 .0002 |
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O2 .3658 .2448 .33170 1.10 .0039 .0023 .0134 -.0013 .0039 -.0022 |
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O3 .3505 .0222 -.0055 .70 .0018 .0030 .0049 0 .0008 -.0014 |
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Hedenbergite |
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Ohashi Y, Burnham C W, Finger L W |
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American Mineralogist 60 (1975) 423-434 |
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The effect of Ca-Fe substitution on the clinopyroxene crystal structure |
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Fs75Wo25 |
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_database_code_amcsd 0000458 |
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9.781 9.072 5.246 90 106.6 90 C2/c |
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atom x y z occ Biso B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
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Fe1 0 .9047 .25 .80 .0018 .0019 .0103 -.0001 .0019 0 |
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Fe2 0 .2747 .25 .5 1.85 .0019 .0024 .0091 0 .0012 0 |
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Ca 0 .2747 .25 .5 1.85 .0026 .0100 .0105 0 -.0007 0 |
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Si .2936 .0898 .24340 .75 .0026 .0100 .0105 0 -.0007 0 |
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O1 .1207 .0893 .15170 .82 .0020 .0023 .0113 .0001 .0024 -.0025 |
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O2 .3706 .2426 .34960 1.75 .0036 .0024 .0355 -.0006 .0070 -.0012 |
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O3 .3520 .0255 -.0043 1.26 .0021 .0058 .0111 .0007 .0013 -.0029 |
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Clinoferrosilite |
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Ohashi Y, Burnham C W, Finger L W |
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American Mineralogist 60 (1975) 423-434 |
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The effect of Ca-Fe substitution on the clinopyroxene crystal structure |
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Fs80Wo20 |
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_database_code_amcsd 0000459 |
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9.760 9.057 5.234 90 106.3 90 C2/c |
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atom x y z occ Biso B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
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Fe1 0 .9050 .25 .64 .00100 .00154 .01059 0 .00111 0 |
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Fe2 0 .2751 .25 .6 1.78 .00326 .01051 .01000 0 .00388 0 |
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Ca 0 .2751 .25 .4 1.78 .00326 .01051 .01000 0 .00388 0 |
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Si .2937 .0891 .2440 .65 .00065 .00166 .01088 .00021 .00049 -.00090 |
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O1 .1214 .0893 .1535 .78 .00056 .00237 .01167 -.00035 .00172 -.00023 |
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O2 .3712 .2417 .3480 1.53 .00180 .00251 .02750 .00086 -.00033 -.00482 |
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O3 .3517 .0261 -.002 1.14 .00123 .00561 .01095 -.00126 .00084 -.00317 |
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Clinoferrosilite |
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Ohashi Y, Burnham C W, Finger L W |
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American Mineralogist 60 (1975) 423-434 |
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The effect of Ca-Fe substitution on the clinopyroxene crystal structure |
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Fs85Wo15 |
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_database_code_amcsd 0000460 |
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9.779 9.088 5.258 90 107.39 90 P2_1/c |
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atom x y z occ B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
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SiA .0461 .3387 .2569 .0012 .0028 .0083 .0003 .0009 -.0008 |
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SiB .5455 .8373 .2436 .0021 .0014 .0078 -.0007 .0020 -.0007 |
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Fe1 .2512 .6543 .2454 .0018 .0022 .0067 .0002 .0012 .0002 |
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Fe2 .2534 .0182 .2443 .7 .0020 .0082 .0079 -.0001 -.0001 .0007 |
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Ca2 .2534 .0182 .2443 .3 .0020 .0082 .0079 -.0001 -.0001 .0007 |
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O1a .8729 .3407 .1601 .0013 .0021 .0048 .0000 -.0008 .0002 |
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O2a .1182 .4948 .3423 .0055 .0041 .0232 .0001 .0076 -.0005 |
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O3a .1002 .2299 .5172 .0006 .0106 .0193 .0012 .0001 .0105 |
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O1b .3719 .8360 .1499 .0023 .0035 .0103 .0000 .0026 -.0010 |
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O2b .6280 .9873 .3656 .0017 .0017 .0192 -.0019 .0027 -.0035 |
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O3b .6038 .7192 .4983 .0026 .0056 .0098 -.0007 .0041 .0015 |
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Hulsite |
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Konnert J A, Appleman D E, Clark J R, Finger L W, Kato T, Miura Y |
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American Mineralogist 61 (1976) 116-122 |
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Crystal structure and cation distribution of hulsite, a tin-iron borate |
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_database_code_amcsd 0000497 |
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10.695 3.102 5.432 90 94.2 90 P2/m |
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atom x y z occ Biso |
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Sn 0 .0 0 .20 .14 |
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Fe1 0 .0 0 .27 .14 |
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Fe2 .5 .0 .5 .50 .11 |
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Fe3 .5 .0 0 .50 .21 |
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Fe4 0 .5 .5 .36 .11 |
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Mg4 0 .5 .5 .16 .11 |
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Fe5 .2747 .5 .2187 .50 .17 |
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Mg5 .2747 .5 .2187 .48 .17 |
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B1 .241 0 .711 .18 |
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O1 .112 0 .697 .42 |
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O2 .305 0 .502 .59 |
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O3 .305 0 .943 .30 |
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O4 .091 .5 .187 .37 |
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O5 .469 .5 .246 .32 |
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Diopside |
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Finger L W, Ohashi Y |
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American Mineralogist 61 (1976) 303-310 |
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The thermal expansion of diopside to 800 C and a refinement of the crystal |
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structure at 700 C |
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T = 700 C |
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_database_code_amcsd 0000517 |
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9.804 9.030 5.275 90 105.98 90 C2/c |
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atom x y z B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
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Ca 0 .9067 .25 .00049 .00040 .00147 0 .00028 0 |
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Mg 0 .3003 .25 .00082 .00043 .00208 0 .00007 0 |
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Si .2864 .0923 .2299 .00032 .00030 .00137 -.00003 .00027 -.00040 |
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O1 .1167 .0872 .1417 .00039 .00051 .00155 -.00011 .00025 -.00030 |
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O2 .3617 .2460 .3166 .00070 .00040 .00220 -.00020 .00040 -.00030 |
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O3 .3493 .0155 .9978 .00042 .00058 .00163 .00003 .00031 -.00028 |
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Bustamite |
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Ohashi Y, Finger L W |
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American Mineralogist 63 (1978) 274-288 |
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The role of octahedral cations in pyroxenoid crystal chemistry. I. Bustamite, |
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wollastonite, and the pectolite-schizolite-serandite series |
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sample Mn-BS, from Mitsuka, Gifu, Japan |
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_database_code_amcsd 0000618 |
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9.807 10.680 7.091 99.58 99.99 83.79 I-1 |
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atom x y z occ Biso |
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Mn1 .0241 .7713 .8227 .92 .96 |
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Ca1 .0241 .7713 .8227 .08 .96 |
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Mn2 .0225 .7753 .3387 .51 .93 |
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Ca2 .0225 .7753 .3387 .49 .93 |
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Mn3 0 .5 .5 .81 .73 |
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Ca3 0 .5 .5 .19 .73 |
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Ca4 0 .5 0 .83 .74 |
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Mn4 0 .5 0 .17 .74 |
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Si1 .2195 .9565 .6435 .54 |
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Si2 .2223 .9517 .1967 .53 |
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Si3 .2184 .1764 .9778 .52 |
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Oa1 .1200 .5802 .7766 1.12 |
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Oa2 .1141 .5767 .3174 1.21 |
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Oa3 .1171 .3137 .4776 .82 |
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Ob1 .1106 .8568 .6399 1.84 |
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Ob2 .1297 .8379 .1026 1.67 |
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Ob3 .1085 .2977 .9846 .78 |
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Oc1 .2111 .9799 .4241 2.45 |
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Oc2 .1678 .0876 .1206 .99 |
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Oc3 .1738 .0974 .7575 .97 |
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| |
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Bustamite |
|
Ohashi Y, Finger L W |
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American Mineralogist 63 (1978) 274-288 |
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The role of octahedral cations in pyroxenoid crystal chemistry. I. Bustamite, |
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wollastonite, and the pectolite-schizolite-serandite series |
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sample BS, from Hijikuzu, Iwate, Japan |
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_database_code_amcsd 0000619 |
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9.864 10.790 7.139 99.53 99.71 83.83 I-1 |
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atom x y z occ Biso |
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Mn1 .0245 .7721 .8257 .87 .67 |
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Ca1 .0245 .7721 .8257 .13 .67 |
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Ca2 .0231 .7783 .3410 .93 .72 |
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Mn2 .0231 .7783 .3410 .07 .72 |
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Mn3 0 .5 .5 .55 |
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Ca4 0 .5 0 .99 .65 |
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Mn4 0 .5 0 .01 .65 |
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Si1 .2226 .9566 .6473 .48 |
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Si2 .2235 .9534 .1978 .50 |
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Si3 .2201 .1757 .9801 .48 |
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Oa1 .1178 .5803 .7757 .77 |
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Oa2 .1139 .5730 .3170 .84 |
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Oa3 .1164 .3135 .4744 .75 |
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Ob1 .1133 .8587 .6491 1.18 |
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Ob2 .1328 .8402 .1010 1.09 |
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Ob3 .1095 .2961 .9849 .72 |
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Oc1 .2105 .9787 .4259 1.46 |
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Oc2 .1687 .0887 .1221 .81 |
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Oc3 .1787 .0966 .7605 .80 |
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|
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Bustamite |
|
Ohashi Y, Finger L W |
|
American Mineralogist 63 (1978) 274-288 |
|
The role of octahedral cations in pyroxenoid crystal chemistry. I. Bustamite, |
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wollastonite, and the pectolite-schizolite-serandite series |
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sample Ca-BS, from Hijikuzu, Iwate, Japan |
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_database_code_amcsd 0000620 |
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9.994 10.946 7.231 99.30 100.56 83.29 I-1 |
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atom x y z occ Biso |
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Ca1 .0222 .7771 .8179 .93 .64 |
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Mn1 .0222 .7771 .8179 .07 .64 |
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Mn2 .0247 .7766 .3333 .05 .71 |
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Ca2 .0247 .7766 .3333 .95 .71 |
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Mn3 0 .5 .5 .88 .64 |
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Ca3 0 .5 .5 .12 .64 |
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Ca4 0 .5 0 .64 |
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Si1 .2267 .9640 .6395 .51 |
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Si2 .2296 .9573 .1983 .50 |
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Si3 .2209 .1755 .9727 .51 |
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Oa1 .1169 .5747 .7748 .86 |
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Oa2 .1109 .5733 .3200 .77 |
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Oa3 .1177 .3132 .4804 .72 |
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Ob1 .1192 .8659 .6264 1.19 |
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Ob2 .1353 .8483 .1135 .99 |
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Ob3 .1084 .2925 .9772 .76 |
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Oc1 .2280 .9927 .4257 1.26 |
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Oc2 .1747 .0880 .1141 .81 |
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Oc3 .1787 .0988 .7560 .83 |
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Wollastonite |
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Ohashi Y, Finger L W |
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American Mineralogist 63 (1978) 274-288 |
|
The role of octahedral cations in pyroxenoid crystal chemistry. I. Bustamite, |
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wollastonite, and the pectolite-schizolite-serandite series |
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sample Mn-WO, from Broken Hill, New South Wales, Australia |
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_database_code_amcsd 0000621 |
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10.121 11.070 7.312 99.51 100.51 83.43 C-1 |
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atom x y z occ Biso |
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Ca1 .0208 .7807 .0772 .95 .58 |
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Mn1 .0208 .7807 .0772 .05 .58 |
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Ca2 .0171 .7806 .5709 .97 .58 |
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Mn2 .0171 .7806 .5709 .03 .58 |
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Ca3 .0144 .4885 .2504 .96 .54 |
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Mn3 .0144 .4885 .2504 .04 .54 |
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Si1 .2265 .9583 .8877 .42 |
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Si2 .2267 .9577 .4537 .44 |
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Si3 .2264 .1707 .2236 .42 |
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Oa1 .1163 .5797 .0381 .76 |
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Oa2 .1169 .5814 .5611 .76 |
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Oa3 .1149 .3141 .7307 .68 |
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Ob1 .1239 .8584 .8745 .81 |
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Ob2 .1230 .8577 .3669 .88 |
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Ob3 .1152 .2864 .2267 .56 |
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Oc1 .2211 .9963 .6785 1.02 |
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Oc2 .1820 .0886 .3704 .70 |
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Oc3 .1827 .0907 .0121 .73 |
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|
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| |
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Wollastonite |
|
Ohashi Y, Finger L W |
|
American Mineralogist 63 (1978) 274-288 |
|
The role of octahedral cations in pyroxenoid crystal chemistry. I. Bustamite, |
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wollastonite, and the pectolite-schizolite-serandite series |
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sample Fe-WO, from Scawt Hill, Antrim County, Ireland |
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_database_code_amcsd 0000622 |
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10.104 11.054 7.305 99.53 100.56 83.44 C-1 |
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atom x y z occ Biso |
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Ca1 .0212 .7800 .0772 .97 .71 |
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Fe1 .0212 .7800 .0772 .03 .71 |
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Ca2 .0180 .7803 .5712 .97 .73 |
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Fe2 .0180 .7803 .5712 .03 .73 |
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Ca3 .0137 .4889 .2504 .93 .67 |
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Fe3 .0137 .4889 .2504 .07 .67 |
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Si1 .2265 .9585 .8876 .53 |
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Si2 .2266 .9576 .4540 .54 |
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Si3 .2260 .1711 .2237 .52 |
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Oa1 .1164 .5786 .0381 1.00 |
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Oa2 .1168 .5807 .5612 .98 |
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Oa3 .1149 .3142 .7305 .81 |
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Ob1 .1248 .8577 .8750 1.05 |
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Ob2 .1239 .8567 .3657 1.13 |
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Ob3 .1147 .2874 .2271 .67 |
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Oc1 .2201 .9955 .6780 1.29 |
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Oc2 .1811 .0887 .3703 .85 |
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Oc3 .1823 .0912 .0119 .84 |
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|
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| |
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Serandite |
|
Ohashi Y, Finger L W |
|
American Mineralogist 63 (1978) 274-288 |
|
The role of octahedral cations in pyroxenoid crystal chemistry. I. Bustamite, |
|
wollastonite, and the pectolite-schizolite-serandite series |
|
sample SRN, from Rouma, Island of Los, Guinea |
|
_database_code_amcsd 0000623 |
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9.909 10.667 6.913 99.10 100.51 82.49 C-1 |
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atom x y z occ Biso |
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Mn1 .0052 .6431 .9062 .66 .80 |
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Ca1 .0052 .6431 .9062 .34 .80 |
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Mn2 .0082 .6416 .4158 .96 |
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Na3 .0462 .8977 .2473 1.58 |
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Si1 .2216 .0616 .0963 .63 |
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Si2 .2216 .0721 .5456 .64 |
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Si3 .2017 .8446 .7597 .64 |
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Oa1 .1157 .4464 .8901 .90 |
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Oa2 .1132 .4406 .3969 .95 |
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Oa3 .1346 .6892 .2133 .89 |
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Ob1 .1336 .1831 .0016 1.06 |
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Ob2 .1430 .1984 .6516 .93 |
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Ob3 .1113 .7273 .7011 .99 |
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Oc1 .1725 .0657 .3090 .88 |
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Oc2 .1581 .9474 .5959 .92 |
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Oc3 .1623 .9318 .9676 .99 |
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Pectolite |
|
Ohashi Y, Finger L W |
|
American Mineralogist 63 (1978) 274-288 |
|
The role of octahedral cations in pyroxenoid crystal chemistry. I. Bustamite, |
|
wollastonite, and the pectolite-schizolite-serandite series |
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sample SCH, from Kangerdluarsuk, Julianehaab, Greenland |
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_database_code_amcsd 0000624 |
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10.059 10.880 6.978 98.84 100.58 82.64 C-1 |
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atom x y z occ Biso |
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Ca1 .0026 .6485 .9063 .87 .60 |
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Mn1 .0026 .6485 .9063 .13 .60 |
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Ca2 .0068 .6418 .4152 .36 .70 |
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Mn2 .0068 .6418 .4152 .64 .70 |
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Na3 .0480 .8965 .2543 1.52 |
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Si1 .2223 .0583 .0935 .63 |
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Si2 .2221 .0708 .5403 .69 |
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Si3 .2029 .8462 .7543 .67 |
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Oa1 .1168 .4446 .8847 .94 |
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Oa2 .1160 .4415 .4036 1.06 |
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Oa3 .1362 .6905 .2216 .96 |
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Ob1 .1359 .1734 -.0088 .89 |
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Ob2 .1473 .1954 .6472 1.15 |
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Ob3 .1112 .7335 .6957 1.02 |
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Oc1 .1725 .0634 .3039 .90 |
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Oc2 .1594 .9498 .5962 .93 |
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Oc3 .1703 .9270 .9664 1.02 |
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|
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Berndtite-2T |
| |
Hazen R M, Finger L W |
|
American Mineralogist 63 (1978) 289-292 |
|
The crystal structures and compressibilities of layer minerals at high |
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pressure. I. SnS2, berndtite |
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P = 1 atm |
|
_database_code_amcsd 0000625 |
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3.638 3.638 5.880 90 90 120 P-3m1 |
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atom x y z Biso |
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Sn 0 0 0 1.4 |
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S 2/3 1/3 -.25 1.8 |
|
|
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| |
|
Berndtite-2T |
| |
Hazen R M, Finger L W |
|
American Mineralogist 63 (1978) 289-292 |
|
The crystal structures and compressibilities of layer minerals at high |
|
pressure. I. SnS2, berndtite |
|
P = 12 kbar |
|
_database_code_amcsd 0000626 |
|
3.616 3.616 5.680 90 90 120 P-3m1 |
|
atom x y z Biso |
|
Sn 0 0 0 1.7 |
|
S 2/3 1/3 -.259 1.3 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
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Berndtite-2T |
| |
Hazen R M, Finger L W |
|
American Mineralogist 63 (1978) 289-292 |
|
The crystal structures and compressibilities of layer minerals at high |
|
pressure. I. SnS2, berndtite |
|
P = 30 kbar |
|
_database_code_amcsd 0000627 |
|
3.605 3.605 5.460 90 90 120 P-3m1 |
|
atom x y z Biso |
|
Sn 0 0 0 1.9 |
|
S 2/3 1/3 -.271 2.1 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Fluorophlogopite |
| |
Hazen R M, Finger L W |
|
American Mineralogist 63 (1978) 293-296 |
|
The crystal structures and compressibilities of layer minerals at high |
|
pressure. II. Phlogopite and chlorite |
|
P = 35 kbar, sample is from Franklin, New Jersey, USA |
|
_database_code_amcsd 0000628 |
|
5.260 9.100 9.791 90 100.68 90 C2/m |
|
atom x y z occ Biso |
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Si .573 .1663 .212 .738 1.0 |
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Al .573 .1663 .212 .262 1.0 |
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Mg1 0 .5 .5 .2 |
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Mg2 0 .8316 .5 .3 |
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K 0 0 0 .76 1.2 |
|
Na 0 0 0 .16 1.2 |
|
Ba 0 0 0 .05 1.2 |
|
O1 .821 .225 .156 1.3 |
|
O2 .498 0 .156 1.3 |
|
O3 .649 .166 .393 .6 |
|
F .124 0 .393 .65 .8 |
|
OH .124 0 .393 .35 .8 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Pyrope |
|
Hazen R M, Finger L W |
|
American Mineralogist 63 (1978) 297-303 |
|
Crystal structures and compressibilities of pyrope and grossular to 60 kbar |
|
P = 1 bar |
|
Locality: synthetic |
|
_database_code_amcsd 0000629 |
|
11.456 11.456 11.456 90 90 90 Ia-3d |
|
atom x y z Biso |
|
Mg .125 0 .25 .70 |
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Al 0 0 0 .31 |
|
Si .375 0 .25 .32 |
|
O .0328 .0502 .6534 .35 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Pyrope |
|
Hazen R M, Finger L W |
|
American Mineralogist 63 (1978) 297-303 |
|
Crystal structures and compressibilities of pyrope and grossular to 60 kbar |
|
P = 16 kbar |
|
Locality: synthetic |
|
_database_code_amcsd 0000630 |
|
11.412 11.412 11.412 90 90 90 Ia-3d |
|
atom x y z Biso |
|
Mg .125 0 .25 .73 |
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Al 0 0 0 .44 |
|
Si .375 0 .25 .32 |
|
O .0329 .0495 .6532 .24 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Pyrope |
|
Hazen R M, Finger L W |
|
American Mineralogist 63 (1978) 297-303 |
|
Crystal structures and compressibilities of pyrope and grossular to 60 kbar |
|
P = 31 kbar |
|
Locality: synthetic |
|
_database_code_amcsd 0000631 |
|
11.377 11.377 11.377 90 90 90 Ia-3d |
|
atom x y z Biso |
|
Mg .125 0 .25 .69 |
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Al 0 0 0 .5 |
|
Si .375 0 .25 .3 |
|
O .0327 .0503 .6522 .2 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Pyrope |
|
Hazen R M, Finger L W |
|
American Mineralogist 63 (1978) 297-303 |
|
Crystal structures and compressibilities of pyrope and grossular to 60 kbar |
|
P = 43 kbar |
|
Locality: synthetic |
|
_database_code_amcsd 0000632 |
|
11.352 11.352 11.352 90 90 90 Ia-3d |
|
atom x y z Biso |
|
Mg .125 0 .25 .78 |
|
Al 0 0 0 .2 |
|
Si .375 0 .25 .3 |
|
O .0331 .0503 .6532 .5 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Pyrope |
|
Hazen R M, Finger L W |
|
American Mineralogist 63 (1978) 297-303 |
|
Crystal structures and compressibilities of pyrope and grossular to 60 kbar |
|
P = 56 kbar |
|
Locality: synthetic |
|
_database_code_amcsd 0000633 |
|
11.318 11.318 11.318 90 90 90 Ia-3d |
|
atom x y z Biso |
|
Mg .125 0 .25 .6 |
|
Al 0 0 0 .5 |
|
Si .375 0 .25 .3 |
|
O .0313 .0506 .6535 .9 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Grossular |
|
Hazen R M, Finger L W |
|
American Mineralogist 63 (1978) 297-303 |
|
Crystal structures and compressibilities of pyrope and grossular to 60 kbar |
|
P = 1 bar |
|
Locality: Georgetown, California, USA |
|
_database_code_amcsd 0000634 |
|
11.864 11.864 11.864 90 90 90 Ia-3d |
|
atom x y z Biso |
|
Ca .125 0 .25 .33 |
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Al 0 0 0 .25 |
|
Si .375 0 .25 .29 |
|
O .038 .045 .6518 .35 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Grossular |
|
Hazen R M, Finger L W |
|
American Mineralogist 63 (1978) 297-303 |
|
Crystal structures and compressibilities of pyrope and grossular to 60 kbar |
|
P = 19 kbar |
|
Locality: Georgetown, California, USA |
|
_database_code_amcsd 0000635 |
|
11.795 11.795 11.795 90 90 90 Ia-3d |
|
atom x y z Biso |
|
Ca .125 0 .25 .6 |
|
Al 0 0 0 .45 |
|
Si .375 0 .25 .3 |
|
O .0372 .0458 .6516 .5 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Grossular |
|
Hazen R M, Finger L W |
|
American Mineralogist 63 (1978) 297-303 |
|
Crystal structures and compressibilities of pyrope and grossular to 60 kbar |
|
P = 35 kbar |
|
Locality: Georgetown, California, USA |
|
_database_code_amcsd 0000636 |
|
11.760 11.760 11.760 90 90 90 Ia-3d |
|
atom x y z Biso |
|
Ca .125 0 .25 .7 |
|
Al 0 0 0 .5 |
|
Si .375 0 .25 .3 |
|
O .0379 .0458 .6518 .5 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Grossular |
|
Hazen R M, Finger L W |
|
American Mineralogist 63 (1978) 297-303 |
|
Crystal structures and compressibilities of pyrope and grossular to 60 kbar |
|
P = 61 kbar |
|
Locality: Georgetown, California, USA |
|
_database_code_amcsd 0000637 |
|
11.698 11.698 11.698 90 90 90 Ia-3d |
|
atom x y z Biso |
|
Ca .125 0 .25 .9 |
|
Al 0 0 0 .5 |
|
Si .375 0 .25 .4 |
|
O .0359 .0414 .6496 .4 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Halite |
|
Finger L W, King H E |
|
American Mineralogist 63 (1978) 337-342 |
|
A revised method of operation of the single-crystal diamond cell and refinement |
|
of the structure of NaCl at 32 kbar |
|
_database_code_amcsd 0000641 |
|
5.4533 5.4533 5.4533 90 90 90 Fm3m |
|
atom x y z Biso |
|
Na 0 0 0 1.46 |
|
Cl .5 .5 .5 1.18 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Zircon |
|
Hazen R M, Finger L W |
|
American Mineralogist 64 (1979) 196-201 |
|
Crystal structure and compressibility of zircon at high pressure |
|
crystal No. 1, 1 atm - before P |
|
_database_code_amcsd 0000697 |
|
6.6042 6.6042 5.9796 90 90 90 *I4_1/amd |
|
0 -.25 .125 |
|
atom x y z B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Zr 0 .75 .125 .00171 .00171 .00161 0 0 0 |
|
Si 0 .25 .375 .00191 .00191 .001857 0 0 0 |
|
O 0 .0660 .1951 .0048 .0022 .0020 0 0 -.0006 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Zircon |
|
Hazen R M, Finger L W |
|
American Mineralogist 64 (1979) 196-201 |
|
Crystal structure and compressibility of zircon at high pressure |
|
crystal No. 1, P = 9.8 kbar |
|
_database_code_amcsd 0000698 |
|
6.5927 6.5927 5.9742 90 90 90 *I4_1/amd |
|
0 -.25 .125 |
|
atom x y z B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Zr 0 .75 .125 .0017 .0017 .0023 0 0 0 |
|
Si 0 .25 .375 .0031 .0031 .0022 0 0 0 |
|
O 0 .0661 .1962 .0038 .0043 .0020 0 0 .0010 |
|
|
| Download AMC data (View Text File)
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Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Zircon |
|
Hazen R M, Finger L W |
|
American Mineralogist 64 (1979) 196-201 |
|
Crystal structure and compressibility of zircon at high pressure |
|
crystal No. 2, P = 17.4 kbar |
|
_database_code_amcsd 0000699 |
|
6.5849 6.5849 5.9693 90 90 90 *I4_1/amd |
|
0 -.25 .125 |
|
atom x y z B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Zr 0 .75 .125 .0013 .0013 .0023 0 0 0 |
|
Si 0 .25 .375 .0020 .0020 .0028 0 0 0 |
|
O 0 .0666 .1963 .0054 .0040 .0029 0 0 -.0011 |
|
|
| Download AMC data (View Text File)
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Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Zircon |
|
Hazen R M, Finger L W |
|
American Mineralogist 64 (1979) 196-201 |
|
Crystal structure and compressibility of zircon at high pressure |
|
crystal No. 2, P = 23.2 kbar |
|
_database_code_amcsd 0000700 |
|
6.5808 6.5808 5.9670 90 90 90 *I4_1/amd |
|
0 -.25 .125 |
|
atom x y z B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Zr 0 .75 .125 .0018 .0018 .0020 0 0 0 |
|
Si 0 .25 .375 .0021 .0021 .0028 0 0 0 |
|
O 0 .0657 .1951 .0055 .0038 .0029 0 0 .0014 |
|
|
| Download AMC data (View Text File)
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Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Zircon |
|
Hazen R M, Finger L W |
|
American Mineralogist 64 (1979) 196-201 |
|
Crystal structure and compressibility of zircon at high pressure |
|
crystal No. 1, P = 28.9 kbar |
|
_database_code_amcsd 0000701 |
|
6.5737 6.5737 5.9638 90 90 90 *I4_1/amd |
|
0 -.25 .125 |
|
atom x y z B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Zr 0 .75 .125 .0017 .0017 .0012 0 0 0 |
|
Si 0 .25 .375 .0025 .0025 .0023 0 0 0 |
|
O 0 .0654 .1954 .0033 .0029 .0020 0 0 -.0001 |
|
|
| Download AMC data (View Text File)
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Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Zircon |
|
Hazen R M, Finger L W |
|
American Mineralogist 64 (1979) 196-201 |
|
Crystal structure and compressibility of zircon at high pressure |
|
crystal No. 2, P = 37.1 kbar |
|
_database_code_amcsd 0000702 |
|
6.5650 6.5650 5.9583 90 90 90 *I4_1/amd |
|
0 -.25 .125 |
|
atom x y z B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Zr 0 .75 .125 .0019 .0019 .0020 0 0 0 |
|
Si 0 .25 .375 .0024 .0024 .0021 0 0 0 |
|
O 0 .0656 .1961 .0042 .0040 .0025 0 0 .0012 |
|
|
| Download AMC data (View Text File)
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Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Zircon |
|
Hazen R M, Finger L W |
|
American Mineralogist 64 (1979) 196-201 |
|
Crystal structure and compressibility of zircon at high pressure |
|
crystal No. 2, P = 42.0 kbar |
|
_database_code_amcsd 0000703 |
|
6.5592 6.5592 5.9553 90 90 90 *I4_1/amd |
|
0 -.25 .125 |
|
atom x y z B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Zr 0 .75 .125 .0018 .0018 .0027 0 0 0 |
|
Si 0 .25 .375 .0028 .0028 .0027 0 0 0 |
|
O 0 .0656 .1960 .0053 .0040 .0043 0 0 .0001 |
|
|
| Download AMC data (View Text File)
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Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Zircon |
|
Hazen R M, Finger L W |
|
American Mineralogist 64 (1979) 196-201 |
|
Crystal structure and compressibility of zircon at high pressure |
|
crystal No. 2, P = 48.1 kbar |
|
_database_code_amcsd 0000704 |
|
6.5531 6.5531 5.9519 90 90 90 *I4_1/amd |
|
0 -.25 .125 |
|
atom x y z B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Zr 0 .75 .125 .0018 .0018 .0021 0 0 0 |
|
Si 0 .25 .375 .0017 .0017 .0040 0 0 0 |
|
O 0 .0659 .1956 .0040 .0021 .0055 0 0 -.0014 |
|
|
| Download AMC data (View Text File)
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Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Ni2SiO4 |
| |
Finger L W, Hazen R M, Yagi T |
|
American Mineralogist 64 (1979) 1002-1009 |
|
Crystal structures and electron densities of nickel and iron silicate spinels at |
|
elevated temperature or pressure |
|
P = 0.001 kbar, T = 23 C |
|
_database_code_amcsd 0000741 |
|
8.0442 8.0442 8.0442 90 90 90 *Fd3m |
|
.125 .125 .125 |
|
atom x y z B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Ni .5 .5 .5 .00096 .00096 .00096 -.00005 -.00005 -.00005 |
|
Si .125 .125 .125 .00076 .00076 .00076 0 0 0 |
|
O .2439 .2439 .2439 .00130 .00130 .00130 -.00015 -.00015 -.00015 |
|
|
| Download AMC data (View Text File)
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Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Ni2SiO4 |
| |
Finger L W, Hazen R M, Yagi T |
|
American Mineralogist 64 (1979) 1002-1009 |
|
Crystal structures and electron densities of nickel and iron silicate spinels at |
|
elevated temperature or pressure |
|
P = 0.001 kbar, T = 700 C |
|
_database_code_amcsd 0000742 |
|
8.095 8.095 8.095 90 90 90 *Fd3m |
|
.125 .125 .125 |
|
atom x y z Biso |
|
Ni .5 .5 .5 1.14 |
|
Si .125 .125 .125 0.87 |
|
O .2435 .2435 .2435 1.21 |
|
|
| Download AMC data (View Text File)
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Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Ni2SiO4 |
| |
Finger L W, Hazen R M, Yagi T |
|
American Mineralogist 64 (1979) 1002-1009 |
|
Crystal structures and electron densities of nickel and iron silicate spinels at |
|
elevated temperature or pressure |
|
P = 11.2 kbar, T = 23 C |
|
_database_code_amcsd 0000743 |
|
8.0302 8.0302 8.0302 90 90 90 *Fd3m |
|
.125 .125 .125 |
|
atom x y z Biso |
|
Ni .5 .5 .5 0.54 |
|
Si .125 .125 .125 0.44 |
|
O .2440 .2440 .2440 0.65 |
|
|
| Download AMC data (View Text File)
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Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Ni2SiO4 |
| |
Finger L W, Hazen R M, Yagi T |
|
American Mineralogist 64 (1979) 1002-1009 |
|
Crystal structures and electron densities of nickel and iron silicate spinels at |
|
elevated temperature or pressure |
|
P = 22.5 kbar, T = 23 C |
|
_database_code_amcsd 0000744 |
|
8.0170 8.0170 8.0170 90 90 90 *Fd3m |
|
.125 .125 .125 |
|
atom x y z Biso |
|
Ni .5 .5 .5 0.43 |
|
Si .125 .125 .125 0.39 |
|
O .2441 .2441 .2441 0.42 |
|
|
| Download AMC data (View Text File)
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Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Ni2SiO4 |
| |
Finger L W, Hazen R M, Yagi T |
|
American Mineralogist 64 (1979) 1002-1009 |
|
Crystal structures and electron densities of nickel and iron silicate spinels at |
|
elevated temperature or pressure |
|
P = 31.0 kbar, T = 23 C |
|
_database_code_amcsd 0000745 |
|
8.0086 8.0086 8.0086 90 90 90 *Fd3m |
|
.125 .125 .125 |
|
atom x y z Biso |
|
Ni .5 .5 .5 0.39 |
|
Si .125 .125 .125 0.26 |
|
O .2442 .2442 .2442 0.45 |
|
|
| Download AMC data (View Text File)
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Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Ni2SiO4 |
| |
Finger L W, Hazen R M, Yagi T |
|
American Mineralogist 64 (1979) 1002-1009 |
|
Crystal structures and electron densities of nickel and iron silicate spinels at |
|
elevated temperature or pressure |
|
P = 36.5 kbar, T = 23 C |
|
_database_code_amcsd 0000746 |
|
8.0036 8.0036 8.0036 90 90 90 *Fd3m |
|
.125 .125 .125 |
|
atom x y z Biso |
|
Ni .5 .5 .5 0.45 |
|
Si .125 .125 .125 0.35 |
|
O .2445 .2445 .2445 0.48 |
|
|
| Download AMC data (View Text File)
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Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Ni2SiO4 |
| |
Finger L W, Hazen R M, Yagi T |
|
American Mineralogist 64 (1979) 1002-1009 |
|
Crystal structures and electron densities of nickel and iron silicate spinels at |
|
elevated temperature or pressure |
|
P = 38.2 kbar, T = 23 C |
|
_database_code_amcsd 0000747 |
|
8.0014 8.0014 8.0014 90 90 90 *Fd3m |
|
.125 .125 .125 |
|
atom x y z Biso |
|
Ni .5 .5 .5 0.51 |
|
Si .125 .125 .125 0.53 |
|
O .2450 .2450 .2450 0.78 |
|
|
| Download AMC data (View Text File)
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Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Fe2SiO4 |
| |
Finger L W, Hazen R M, Yagi T |
|
American Mineralogist 64 (1979) 1002-1009 |
|
Crystal structures and electron densities of nickel and iron silicate spinels at |
|
elevated temperature or pressure |
|
P = 0.001 kbar, T = 23 C |
|
_database_code_amcsd 0000748 |
|
8.236 8.236 8.236 90 90 90 *Fd3m |
|
.125 .125 .125 |
|
atom x y z Biso |
|
Fe .5 .5 .5 0.40 |
|
Si .125 .125 .125 0.27 |
|
O .2409 .2409 .2409 0.41 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Santaclaraite |
|
Ohashi Y, Finger L W |
|
American Mineralogist 66 (1981) 154-168 |
|
The crystal structure of santaclaraite, CaMn4[Si5O14(OH)](OH)*H2O: The role of |
|
hydrogen atoms in the pyroxenoid structure |
|
Note: gamma angle revised according to Am Min 66 (1981) 1281 |
|
_database_code_amcsd 0000807 |
|
10.273 11.910 12.001 105.77 110.64 89.13 I-1 |
|
atom x y z occ Biso |
|
Mn1 .01041 .03761 .87646 0.64 |
|
Mn2 .00534 .11316 .62112 0.52 |
|
Mn3 .02109 .83376 .63081 .99 0.62 |
|
Ca3 .02109 .83376 .63081 .01 0.62 |
|
Mn4 .00166 .24218 .11853 .95 0.56 |
|
Mg4 .00166 .24218 .11853 .05 0.56 |
|
Ca5 .01957 .31307 .86949 .91 0.70 |
|
Mn5 .01957 .31307 .86949 .09 0.70 |
|
Si1 .2092 .5836 .5776 0.41 |
|
Si2 .2203 .6605 .3564 0.44 |
|
Si3 .2256 .4693 .1212 0.40 |
|
Si4 .2101 .5305 .8810 0.40 |
|
Si5 .1953 .3531 .6409 0.39 |
|
OA1 .1270 .8910 .8386 0.66 |
|
OA2 .1115 .8140 .0865 0.65 |
|
OA3 .1071 .0210 .3269 0.62 |
|
OA4 .1222 .9548 .5760 0.60 |
|
OA5 .1366 .1528 .8169 0.56 |
|
OhB1 .1204 .6740 .6437 0.74 |
|
OB2 .1316 .7672 .3327 0.73 |
|
OB3 .1536 .3399 .0887 0.70 |
|
OB4 .1363 .6393 .8435 0.87 |
|
OB5 .1068 .2307 .5620 0.62 |
|
OC1 .1740 .5938 .4398 0.72 |
|
OC2 .1683 .5646 .2155 0.68 |
|
OC3 .1602 .5011 .9873 0.63 |
|
OC4 .1549 .4076 .7663 0.63 |
|
OC5 .1575 .4485 .5603 0.67 |
|
OhD1 .1041 .0863 .0802 0.75 |
|
OWD2 .1293 .2764 .3267 0.90 |
|
H1 .101 .655 .702 |
|
H2 .181 .089 .116 |
|
H3 .218 .248 .362 |
|
H4 .137 .335 .406 |
|
|
| Download AMC data (View Text File)
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|
| |
|
Mica |
| |
Hazen R M, Finger L W, Velde D |
|
American Mineralogist 66 (1981) 586-591 |
|
Crystal structure of a silica- and alkali-rich trioctahedral mica |
|
_database_code_amcsd 0000836 |
|
5.329 9.230 10.219 90 100 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) |
|
Si .5749 .1667 .2255 .828 0.0082 0.0022 0.0023 0 0.0007 0 |
|
Fe .5749 .1667 .2255 .172 0.0082 0.0022 0.0023 0 0.0007 -.00010 |
|
Mg1 0 .5 .5 .888 0.0063 0.0012 0.0026 0 0.0008 0 |
|
Li1 0 .5 .5 .075 0.0063 0.0012 0.0026 0 0.0008 0 |
|
Na1 0 .5 .5 .037 0.0063 0.0012 0.0026 0 0.0008 0 |
|
Mg2 0 .8337 .5 .888 0.0061 0.0019 0.0025 0 0.0007 0 |
|
Li2 0 .8337 .5 .075 0.0061 0.0019 0.0025 0 0.0007 0 |
|
Na2 0 .8337 .5 .037 0.0061 0.0019 0.0025 0 0.0007 0 |
|
K 0 0 0 0.0227 0.0068 0.0057 0 0.0016 0 |
|
O1 .8198 .2355 .1672 0.0236 0.0097 0.0042 -.00360 0.0012 -.00030 |
|
O2 .5264 0 .1669 0.0347 0.0066 0.0041 0 0.0011 0 |
|
O3 .6298 .1670 .3901 0.0096 0.0026 0.0027 -.00010 0.0006 0 |
|
F .1336 0 .3992 0.0113 0.0035 0.0027 0 0.0007 0 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Gillespite |
|
Hazen R M, Finger L W |
|
American Mineralogist 68 (1983) 595-603 |
|
High-pressure and high-temperature crystallographic study of the gillespite I-II |
|
phase transition |
|
P = 1 bar |
|
_database_code_amcsd 0000897 |
|
7.51605 7.51605 16.0759 90 90 90 *P4/ncc |
|
.25 -.25 0 |
|
atom x y z B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Ba .25 .75 0 .00498 .00498 .00077 0 0 0 |
|
Fe .25 .25 .0919 .00240 .00240 .00138 0 0 0 |
|
Si .5196 .9354 .1549 .00259 .00262 .00096 -.00004 .00025 -.00025 |
|
O1 .4740 .9740 .25 .0144 .0144 .0017 -.0048 .0025 -.0025 |
|
O2 .7228 .9966 .1375 .0032 .0088 .0017 -.0005 0 .0007 |
|
O3 .3905 .0265 .0902 .0057 .0039 .0026 .0015 -.0020 -.0004 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Gillespite |
|
Hazen R M, Finger L W |
|
American Mineralogist 68 (1983) 595-603 |
|
High-pressure and high-temperature crystallographic study of the gillespite I-II |
|
phase transition |
|
P = 9 kbar |
|
_database_code_amcsd 0000898 |
|
7.492 7.492 15.943 90 90 90 *P4/ncc |
|
.25 -.25 0 |
|
atom x y z B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Ba .25 .75 0 0.0060 0.0060 0.0017 0 0 0 |
|
Fe .25 .25 .0908 0.0032 0.0032 0.0014 0 0 0 |
|
Si .5195 .9365 .1550 0.0029 0.0029 0.0023 -.0005 0.0001 -.0003 |
|
O1 .4726 .9726 .25 0.015 0.015 0.007 0.001 0.005 -.005 |
|
O2 .7232 .9978 .1358 0.0030 0.0099 0.0042 -.0009 -.0005 0.0016 |
|
O3 .3907 .0292 .0926 0.0085 0.0060 0.0001 0.0009 -.0023 0.0007 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Gillespite |
|
Hazen R M, Finger L W |
|
American Mineralogist 68 (1983) 595-603 |
|
High-pressure and high-temperature crystallographic study of the gillespite I-II |
|
phase transition |
|
P = 21 kbar |
|
_database_code_amcsd 0000899 |
|
7.4985 7.3223 7.920 90 90 90 P2_12_12 |
|
atom x y z Biso B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Ba 0 0 -.0267 .0042 .00051 .0056 -.0023 0 0 |
|
Fe .5 0 .1846 .0026 .0027 .0048 -.0005 0 0 |
|
Si1 .2186 .6865 .3276 .0033 .0029 .004 .0004 -.002 .000 |
|
Si2 .1868 .2564 .2946 .0020 .0023 .016 -.0003 .001 -.002 |
|
O1 .2628 .1829 .4741 .007 .009 .06 .0006 -.001 -.006 |
|
O2 .2146 .4763 .2761 1.3 |
|
O3 .9727 .2219 .2686 1.4 |
|
O4 .6285 .2241 .2400 1.2 |
|
O5 .2813 .1563 .1401 1.0 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Gillespite |
|
Hazen R M, Finger L W |
|
American Mineralogist 68 (1983) 595-603 |
|
High-pressure and high-temperature crystallographic study of the gillespite I-II |
|
phase transition |
|
P = 45 kbar |
|
_database_code_amcsd 0000900 |
|
7.445 7.224 7.783 90 90 90 P2_12_12 |
|
atom x y z Biso B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Ba 0 0 -.0324 .0036 .0043 .0016 -.0017 0 0 |
|
Fe .5 0 .18400 .0026 .0021 .0100 -.0003 0 0 |
|
Si1 .2147 .6875 .3374 .0023 .0022 .0068 .0003 -.0006 -.0010 |
|
Si2 .1872 .2542 .2874 .0023 .0021 .0120 -.0002 -.0006 -.0011 |
|
O1 .2704 .1813 .4504 .014 .012 .008 .003 -.003 .002 |
|
O2 .2065 .2634 .2634 1.1 |
|
O3 .9727 .2105 .2812 1.0 |
|
O4 .6231 .2256 .2404 1.0 |
|
O5 .2810 .1572 .1296 0.8 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Bannermanite |
|
Hughes J M, Finger L W |
|
American Mineralogist 68 (1983) 634-641 |
|
Bannermanite, a new sodium-potassium vanadate isostructural with beta-Na_xV6O15 |
|
_database_code_amcsd 0000903 |
|
15.413 3.615 10.066 90 109.29 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) |
|
Na .002 0 .411 .38 .0017 .04 .006 0 .001 0 |
|
V1 .3370 0 .1030 .0011 .009 .0029 0 .0012 0 |
|
V2 .1163 0 .1176 .0008 .007 .0020 0 .0008 0 |
|
V3 .2873 0 .4100 .0013 .014 .0024 0 .0010 0 |
|
O1 0 0 0 .0020 .007 .004 0 .0006 0 |
|
O2 .8171 0 .058 .0017 .004 .003 0 .0017 0 |
|
O3 .6342 0 .078 .0014 .012 .004 0 .0022 0 |
|
O4 .4354 0 .218 .0021 .03 .003 0 .0006 0 |
|
O5 .2618 0 .221 .0017 .04 .002 0 .0012 0 |
|
O6 .1070 0 .272 .0014 .020 .005 0 .0019 0 |
|
O7 .7554 0 .426 .0037 .002 .003 0 .0027 0 |
|
O8 .3952 0 .469 .0020 .06 .004 0 .0012 0 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Andalusite |
|
Ralph R L, Finger L W, Hazen R M, Ghose S |
|
American Mineralogist 69 (1984) 513-519 |
|
Compressibility and crystal structure of andalusite at high pressure |
|
12 kbar continuous-scan |
|
_database_code_amcsd 0000938 |
|
7.7599 7.8735 5.544 90 90 90 Pnnm |
|
atom x y z B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Al1 0 0 .2414 0.0031 0.0020 0.0058 0.0004 0 0 |
|
Al2 .3593 .1390 .5 0.0022 0.0019 0.0054 0.0001 0 0 |
|
Si .2461 .2515 0 0.0019 0.0020 0.0041 0.0002 0 0 |
|
OA .4222 .3631 .5 0.0034 0.0016 0.0059 -.0001 0 0 |
|
OB .4247 .3621 0 0.0030 0.0022 0.0060 -.0005 0 0 |
|
OC .1034 .4004 0 0.0018 0.0027 0.0059 0.0001 0 0 |
|
OD .2298 .1337 .2389 0.0024 0.0032 0.0036 -.0005 -.0001 0.0002 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Andalusite |
|
Ralph R L, Finger L W, Hazen R M, Ghose S |
|
American Mineralogist 69 (1984) 513-519 |
|
Compressibility and crystal structure of andalusite at high pressure |
|
12 kbar step-scan |
|
_database_code_amcsd 0000939 |
|
7.760 7.873 5.544 90 90 90 Pnnm |
|
atom x y z B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Al1 0 0 .2416 0.0026 0.0017 0.0035 0.0004 0 0 |
|
Al2 .3702 .1391 .5 0.0014 0.0015 0.0046 -.0003 0 0 |
|
Si .2459 .2514 0 0.0015 0.0012 0.0041 -.0002 0 0 |
|
OA .4221 .3634 .5 0.0024 0.0021 0.0009 -.0003 0 0 |
|
OB .4249 .3623 0 0.0026 0.0020 0.0026 0.0007 0 0 |
|
OC .1031 .4000 0 0.0015 0.0013 0.0066 -.0003 0 0 |
|
OD .2303 .1327 .2389 0.0025 0.0018 0.0045 0.0000 -.0007 .0010 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Andalusite |
|
Ralph R L, Finger L W, Hazen R M, Ghose S |
|
American Mineralogist 69 (1984) 513-519 |
|
Compressibility and crystal structure of andalusite at high pressure |
|
25 kbar step-scan |
|
_database_code_amcsd 0000940 |
|
7.7382 7.8571 5.5338 90 90 90 Pnnm |
|
atom x y z B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Al1 0 0 .2419 0.0036 0.0026 0.0007 0.0009 0 0 |
|
Al2 .3702 .1386 .5 0.0022 0.0020 0.0052 -.0003 0 0 |
|
Si .2460 .2505 0 0.0019 0.0019 0.0047 0 0 0 |
|
OA .4220 .3632 .5 0.0025 0.0027 0.0066 0.0004 0 0 |
|
OB .4260 .3608 0 0.0025 0.0035 0.0017 -.0009 0 0 |
|
OC .1031 .3999 0 0.0036 0.0025 0.0068 -.0012 0 0 |
|
OD .2303 .1324 .2387 0.0030 0.0030 0.0017 -.0004 -.0003 .0000 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Andalusite |
|
Ralph R L, Finger L W, Hazen R M, Ghose S |
|
American Mineralogist 69 (1984) 513-519 |
|
Compressibility and crystal structure of andalusite at high pressure |
|
37 kbar continuous scan |
|
_database_code_amcsd 0000941 |
|
7.7049 7.8375 5.5262 90 90 90 Pnnm |
|
atom x y z B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Al1 0 0 .2414 0.0029 0.0018 0.0013 0.0001 0 0 |
|
Al2 .3699 .1387 .5 0.0016 0.0020 0.0022 0.0004 0 0 |
|
Si .2467 .25 0 0.0012 0.0015 0.0050 0.0001 0 0 |
|
OA .4203 .3639 .5 0.0024 0.0019 0.0027 -.0011 0 0 |
|
OB .4269 .3598 0 0.0027 0.0021 0.0037 -.0002 0 0 |
|
OC .1034 .4008 0 0.0021 0.0010 0.0065 0.0001 0 0 |
|
OD .2296 .1308 .2399 0.0024 0.0020 0.0033 -.0003 -.0010 .0010 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Fingerite |
|
Finger L W |
|
American Mineralogist 70 (1985) 197-199 |
|
Fingerite Cu11O2(VO4)6: a new vanadium sublimate from Izalco Volcano, El |
|
Salvador: crystal structure |
|
_database_code_amcsd 0000975 |
|
8.158 8.269 8.044 107.1 91.4 106.4 P-1 |
|
atom x y z Biso |
|
Cu1 0 0 0 .56 |
|
Cu2 .841 .1455 .7221 .64 |
|
Cu3 .7046 .3372 .5008 .57 |
|
Cu4 .5807 .5078 .2771 .71 |
|
Cu5 .7845 .2522 .1266 .6 |
|
Cu6 .3711 .146 .1485 1.12 |
|
V1 .9025 .7537 .5675 .41 |
|
V2 .1871 .4376 .0781 .38 |
|
V3 .5887 .9348 .2667 .39 |
|
O1 .7055 .5757 .5131 .64 |
|
O2 .7876 .4785 .0891 .7 |
|
O3 .3628 .37 .1138 .74 |
|
O4 .8183 .3911 .7404 .68 |
|
O5 -.0003 .2491 .02 .57 |
|
O6 .9502 .3256 .3768 .82 |
|
O7 .3804 .9268 .1814 .61 |
|
O8 .7287 -.0093 .115 .65 |
|
O9 .1243 .073 .2405 .61 |
|
O10 .4024 .7224 .7369 .53 |
|
O11 .3323 .9133 .5331 .72 |
|
O12 .4286 .2645 .7179 1.05 |
|
O13 .9546 .8185 .3937 .78 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Euclase |
|
Hazen R M, Au A Y, Finger L W |
|
American Mineralogist 71 (1986) 977-984 |
|
High-pressure crystal chemistry of beryl (Be3Al2Si6O18) and euclase (BeAlSiO4OH) |
|
Sample: Pressure = .001 kbar |
|
_database_code_amcsd 0001036 |
|
4.780 14.322 4.6335 90 100.310 90 P2_1/a |
|
atom x y z Biso |
|
Si .17752 .10027 .53639 .39 |
|
Al .24877 .44470 .95708 .45 |
|
Be .1741 .3006 .4571 .60 |
|
O1 .3818 .0324 .7630 .52 |
|
O2 .3800 .3770 .6521 .50 |
|
O3 .3431 .1998 .5248 .53 |
|
O4 .1006 .0531 .2113 .50 |
|
O5 .1596 .3320 .1206 .71 |
|
H .063 .302 .011 2.4 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Euclase |
|
Hazen R M, Au A Y, Finger L W |
|
American Mineralogist 71 (1986) 977-984 |
|
High-pressure crystal chemistry of beryl (Be3Al2Si6O18) and euclase (BeAlSiO4OH) |
|
Sample: Pressure = 21 kbar |
|
_database_code_amcsd 0001037 |
|
4.759 14.255 4.612 90 100.24 90 P2_1/a |
|
atom x y z Biso |
|
Si .1784 .1002 .5359 .58 |
|
Al .2477 .4441 .9576 .70 |
|
Be .1707 .2985 .4573 1.0 |
|
O1 .3831 .0324 .7592 .69 |
|
O2 .3790 .3772 .6489 .67 |
|
O3 .3445 .1966 .5291 .65 |
|
O4 .1010 .0542 .2096 .67 |
|
O5 .1586 .3297 .1156 .81 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Euclase |
|
Hazen R M, Au A Y, Finger L W |
|
American Mineralogist 71 (1986) 977-984 |
|
High-pressure crystal chemistry of beryl (Be3Al2Si6O18) and euclase (BeAlSiO4OH) |
|
Sample: Pressure = 42 kbar |
|
_database_code_amcsd 0001038 |
|
4.746 14.189 4.599 90 100.18 90 P2_1/a |
|
atom x y z Biso |
|
Si .1784 .1007 .5364 .74 |
|
Al .2481 .4433 .9573 .80 |
|
Be .1697 .3038 .4550 .9 |
|
O1 .3818 .0323 .7611 .01 |
|
O2 .3754 .3783 .6487 .76 |
|
O3 .3439 .1984 .5303 .67 |
|
O4 .1031 .0543 .2101 .79 |
|
O5 .1562 .3295 .1175 .91 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Euclase |
|
Hazen R M, Au A Y, Finger L W |
|
American Mineralogist 71 (1986) 977-984 |
|
High-pressure crystal chemistry of beryl (Be3Al2Si6O18) and euclase (BeAlSiO4OH) |
|
Sample: Pressure = 62 kbar |
|
_database_code_amcsd 0001039 |
|
4.730 14.136 4.580 90 100.16 90 P2_1/a |
|
atom x y z Biso |
|
Si .1793 .1002 .5359 .64 |
|
Al .2481 .4428 .9582 .68 |
|
Be .1719 .3029 .4524 .9 |
|
O1 .3840 .0320 .7609 .94 |
|
O2 .3758 .3780 .6484 .75 |
|
O3 .3463 .1990 .5313 .65 |
|
O4 .1042 .0563 .2074 .70 |
|
O5 .1558 .3286 .1144 .74 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Beryl |
|
Hazen R M, Au A Y, Finger L W |
|
American Mineralogist 71 (1986) 977-984 |
|
High-pressure crystal chemistry of beryl (Be3Al2Si6O18) and euclase (BeAlSiO4OH) |
|
Sample: Pressure = .001 kbar |
|
_database_code_amcsd 0001040 |
|
9.208 9.208 9.188 90 90 120 P6/mcc |
|
atom x y z Biso |
|
Be .5 0 .25 .57 |
|
Al 1/3 2/3 .25 .51 |
|
Si .3876 .1159 0 .44 |
|
O1 .3103 .2369 0 .82 |
|
O2 .4985 .1456 .1453 .68 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Beryl |
|
Hazen R M, Au A Y, Finger L W |
|
American Mineralogist 71 (1986) 977-984 |
|
High-pressure crystal chemistry of beryl (Be3Al2Si6O18) and euclase (BeAlSiO4OH) |
|
Sample: Pressure = 18 kbar |
|
_database_code_amcsd 0001041 |
|
9.179 9.179 9.157 90 90 120 P6/mcc |
|
atom x y z Biso |
|
Be .5 0 .25 .3 |
|
Al 1/3 2/3 .25 .9 |
|
Si .3882 .1155 0 .68 |
|
O1 .3122 .2376 0 .58 |
|
O2 .4987 .1459 .1449 .78 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Beryl |
|
Hazen R M, Au A Y, Finger L W |
|
American Mineralogist 71 (1986) 977-984 |
|
High-pressure crystal chemistry of beryl (Be3Al2Si6O18) and euclase (BeAlSiO4OH) |
|
Sample: Pressure = 36 kbar |
|
_database_code_amcsd 0001042 |
|
9.153 9.153 9.119 90 90 120 P6/mcc |
|
atom x y z Biso |
|
Be .5 0 .25 .4 |
|
Al 1/3 2/3 .25 1.1 |
|
Si .3883 .1161 0 .87 |
|
O1 .3111 .2371 0 1.06 |
|
O2 .4984 .1450 .1447 .98 |
|
|
| Download AMC data (View Text File)
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|
| |
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Beryl |
|
Hazen R M, Au A Y, Finger L W |
|
American Mineralogist 71 (1986) 977-984 |
|
High-pressure crystal chemistry of beryl (Be3Al2Si6O18) and euclase (BeAlSiO4OH) |
|
Sample: Pressure = 57 kbar |
|
_database_code_amcsd 0001043 |
|
9.127 9.127 9.064 90 90 120 P6/mcc |
|
atom x y z Biso |
|
Be .5 0 .25 .8 |
|
Al 1/3 2/3 .25 1.0 |
|
Si .3893 .1166 0 .95 |
|
O1 .3107 .2366 0 .30 |
|
O2 .4992 .1452 .1470 .72 |
|
|
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|
| |
|
Monticellite |
|
Sharp Z D, Hazen R M, Finger L W |
|
American Mineralogist 72 (1987) 748-755 |
|
High-pressure crystal chemistry of monticellite, CaMgSiO4 |
|
Sample: P = .001 kbar |
|
Note: O1x changed to reproduce its bond lengths |
|
_database_code_amcsd 0001096 |
|
4.821 11.105 6.381 90 90 90 Pbnm |
|
atom x y z Biso |
|
Mg1 0 0 0 1.04 |
|
Ca2 .9774 .2771 .25 1.01 |
|
Si .4111 .0823 .25 .96 |
|
O1 .7374 .0773 .25 1.17 |
|
O2 .2523 .4494 .25 1.04 |
|
O3 .2728 .1470 .0467 1.14 |
|
|
| Download AMC data (View Text File)
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|
| |
|
Monticellite |
|
Sharp Z D, Hazen R M, Finger L W |
|
American Mineralogist 72 (1987) 748-755 |
|
High-pressure crystal chemistry of monticellite, CaMgSiO4 |
|
Sample: P = 11.1 kbar, collected with 4-mm-diameter apertures |
|
_database_code_amcsd 0001097 |
|
4.812 11.051 6.364 90 90 90 Pbnm |
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atom x y z Biso |
|
Mg1 0 0 0 1.43 |
|
Ca2 .9770 .2764 .25 1.32 |
|
Si .4122 .0811 .25 1.25 |
|
O1 .7462 .0775 .25 1.61 |
|
O2 .2472 .4478 .25 1.40 |
|
O3 .2714 .1479 .0455 1.34 |
|
|
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|
| |
|
Monticellite |
|
Sharp Z D, Hazen R M, Finger L W |
|
American Mineralogist 72 (1987) 748-755 |
|
High-pressure crystal chemistry of monticellite, CaMgSiO4 |
|
Sample: P = 11.1 kbar, collected with 8-mm-diameter apertures |
|
_database_code_amcsd 0001098 |
|
4.812 11.051 6.364 90 90 90 Pbnm |
|
atom x y z Biso |
|
Mg1 0 0 0 1.13 |
|
Ca2 .9766 .2763 .25 .99 |
|
Si .4099 .0812 .25 .82 |
|
O1 .7481 .0769 .25 1.22 |
|
O2 .2458 .4484 .25 .88 |
|
O3 .2741 .1465 .0444 .84 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Monticellite |
|
Sharp Z D, Hazen R M, Finger L W |
|
American Mineralogist 72 (1987) 748-755 |
|
High-pressure crystal chemistry of monticellite, CaMgSiO4 |
|
Sample: P = 20.7 kbar |
|
_database_code_amcsd 0001099 |
|
4.800 11.004 6.346 90 90 90 Pbnm |
|
atom x y z Biso |
|
Mg1 0 0 0 .93 |
|
Ca2 .9748 .2766 .25 1.00 |
|
Si .4116 .0801 .25 .86 |
|
O1 .7412 .0773 .25 1.22 |
|
O2 .2464 .4477 .25 1.15 |
|
O3 .2722 .1482 .0447 1.14 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Monticellite |
|
Sharp Z D, Hazen R M, Finger L W |
|
American Mineralogist 72 (1987) 748-755 |
|
High-pressure crystal chemistry of monticellite, CaMgSiO4 |
|
Sample: P = 29.1 kbar |
|
Note: Cannot reproduce many of the published bond lengths |
|
_database_code_amcsd 0001100 |
|
4.793 10.971 6.335 90 90 90 Pbnm |
|
atom x y z Biso |
|
Mg1 0 0 0 1.03 |
|
Ca2 .9751 .2765 .25 .98 |
|
Si .4117 .0811 .25 .81 |
|
O1 .7389 .0766 .25 1.57 |
|
O2 .2514 .4483 .25 .87 |
|
O3 .2731 .1471 .0453 1.20 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Monticellite |
|
Sharp Z D, Hazen R M, Finger L W |
|
American Mineralogist 72 (1987) 748-755 |
|
High-pressure crystal chemistry of monticellite, CaMgSiO4 |
|
Sample; P = 41.2 kbar |
|
_database_code_amcsd 0001101 |
|
4.779 10.922 6.317 90 90 90 Pbnm |
|
atom x y z Biso |
|
Mg 0 0 0 .95 |
|
Ca .9746 .2761 .25 1.02 |
|
Si .4102 .0807 .25 .93 |
|
O1 .7434 .0776 .25 1.32 |
|
O2 .2490 .4471 .25 .77 |
|
O3 .2737 .1476 .0474 1.02 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Monticellite |
|
Sharp Z D, Hazen R M, Finger L W |
|
American Mineralogist 72 (1987) 748-755 |
|
High-pressure crystal chemistry of monticellite, CaMgSiO4 |
|
Sample: P = 53.0 kbar |
|
_database_code_amcsd 0001102 |
|
4.770 10.882 6.305 90 90 90 Pbnm |
|
atom x y z Biso |
|
Mg 0 0 0 1.06 |
|
Ca .9744 .2754 .25 1.02 |
|
Si .4117 .0807 .25 .88 |
|
O1 .7473 .0770 .25 1.32 |
|
O2 .2474 .4456 .25 1.17 |
|
O3 .2723 .1472 .0449 .92 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Monticellite |
|
Sharp Z D, Hazen R M, Finger L W |
|
American Mineralogist 72 (1987) 748-755 |
|
High-pressure crystal chemistry of monticellite, CaMgSiO4 |
|
Sample: P = 61.7 kbar |
|
_database_code_amcsd 0001103 |
|
4.763 10.849 6.294 90 90 90 Pbnm |
|
atom x y z Biso |
|
Mg 0 0 0 .86 |
|
Ca .9733 .2757 .25 .94 |
|
Si .4134 .0807 .25 .77 |
|
O1 .7477 .0760 .25 1.42 |
|
O2 .2476 .4461 .25 1.11 |
|
O3 .2715 .1476 .0450 1.057 |
|
|
| Download AMC data (View Text File)
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|
| |
|
Andradite |
|
Hazen R M, Finger L W |
|
American Mineralogist 74 (1989) 352-359 |
|
High-pressure crystal chemistry of andradite and pyrope: Revised procedures for |
|
high-pressure diffraction experiments |
|
sample in air |
|
_database_code_amcsd 0001207 |
|
12.031 12.031 12.031 90 90 90 Ia-3d |
|
atom x y z Biso |
|
Si .375 0 .25 0.54 |
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Fe 0 0 0 0.57 |
|
Ca .125 0 .25 0.66 |
|
O .0395 .0488 .6556 0.60 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Andradite |
|
Hazen R M, Finger L W |
|
American Mineralogist 74 (1989) 352-359 |
|
High-pressure crystal chemistry of andradite and pyrope: Revised procedures for |
|
high-pressure diffraction experiments |
|
P = 2.0 GPa |
|
_database_code_amcsd 0001208 |
|
11.992 11.992 11.992 90 90 90 Ia-3d |
|
atom x y z Biso |
|
Si .375 0 .25 0.54 |
|
Fe 0 0 0 0.57 |
|
Ca .125 0 .25 0.66 |
|
O .0384 .0504 .6577 0.60 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Andradite |
|
Hazen R M, Finger L W |
|
American Mineralogist 74 (1989) 352-359 |
|
High-pressure crystal chemistry of andradite and pyrope: Revised procedures for |
|
high-pressure diffraction experiments |
|
P = 3.0 GPa |
|
_database_code_amcsd 0001209 |
|
11.9546 11.9546 11.9546 90 90 90 Ia-3d |
|
atom x y z Biso |
|
Si .375 0 .25 0.54 |
|
Fe 0 0 0 0.57 |
|
Ca .125 0 .25 0.66 |
|
O .0388 .0498 .6559 0.60 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Andradite |
|
Hazen R M, Finger L W |
|
American Mineralogist 74 (1989) 352-359 |
|
High-pressure crystal chemistry of andradite and pyrope: Revised procedures for |
|
high-pressure diffraction experiments |
|
P = 5.0 GPa |
|
_database_code_amcsd 0001210 |
|
11.915 11.915 11.915 90 90 90 Ia-3d |
|
atom x y z Biso |
|
Si .375 0 .25 0.54 |
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Fe 0 0 0 0.57 |
|
Ca .125 0 .25 0.66 |
|
O .0392 .0504 .6566 0.60 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Andradite |
|
Hazen R M, Finger L W |
|
American Mineralogist 74 (1989) 352-359 |
|
High-pressure crystal chemistry of andradite and pyrope: Revised procedures for |
|
high-pressure diffraction experiments |
|
P = 12.5 GPa |
|
_database_code_amcsd 0001211 |
|
11.785 11.785 11.785 90 90 90 Ia-3d |
|
atom x y z Biso |
|
Si .375 0 .25 0.54 |
|
Fe 0 0 0 0.57 |
|
Ca .125 0 .25 0.66 |
|
O .0395 .0510 .6561 0.60 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Andradite |
|
Hazen R M, Finger L W |
|
American Mineralogist 74 (1989) 352-359 |
|
High-pressure crystal chemistry of andradite and pyrope: Revised procedures for |
|
high-pressure diffraction experiments |
|
P = 19.0 GPa |
|
_database_code_amcsd 0001212 |
|
11.669 11.669 11.669 90 90 90 Ia-3d |
|
atom x y z Biso |
|
Si .375 0 .25 0.54 |
|
Fe 0 0 0 0.57 |
|
Ca .125 0 .25 0.66 |
|
O .0365 .0479 .6581 0.60 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Pyrope |
|
Hazen R M, Finger L W |
|
American Mineralogist 74 (1989) 352-359 |
|
High-pressure crystal chemistry of andradite and pyrope: Revised procedures for |
|
high-pressure diffraction experiments |
|
sample in air |
|
_database_code_amcsd 0001213 |
|
11.548 11.548 11.548 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) |
|
Si .375 0 .25 .972 .00150 .00124 .00124 0 0 0 |
|
Al .375 0 .25 .028 .00150 .00124 .00124 0 0 0 |
|
Al 0 0 0 .933 .00124 .00124 .00124 .00008 .00008 .00008 |
|
Mg 0 0 0 .050 .00124 .00124 .00124 .00008 .00008 .00008 |
|
Fe 0 0 0 .005 .00124 .00124 .00124 .00008 .00008 .00008 |
|
Ti 0 0 0 .012 .00124 .00124 .00124 .00008 .00008 .00008 |
|
Mg .125 0 .25 .634 .00121 .00214 .00214 .00028 .00028 .00028 |
|
Ca .125 0 .25 .130 .00121 .00214 .00214 .00028 .00028 .00028 |
|
Fe .125 0 .25 .216 .00121 .00214 .00214 .00028 .00028 .00028 |
|
Mn .125 0 .25 .007 .00121 .00214 .00214 .00028 .00028 .00028 |
|
O .0341 .0490 .6530 .00203 .00169 .00161 .00002 -.00002 -.00013 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Pyrope |
|
Hazen R M, Finger L W |
|
American Mineralogist 74 (1989) 352-359 |
|
High-pressure crystal chemistry of andradite and pyrope: Revised procedures for |
|
high-pressure diffraction experiments |
|
P = 2.15 GPa, conventinal refinement |
|
_database_code_amcsd 0001214 |
|
11.493 11.493 11.493 90 90 90 Ia-3d |
|
atom x y z occ Biso |
|
Si .375 0 .25 .972 0.71 |
|
Al .375 0 .25 .028 0.71 |
|
Al 0 0 0 .933 0.66 |
|
Mg 0 0 0 .050 0.66 |
|
Fe 0 0 0 .005 0.66 |
|
Ti 0 0 0 .012 0.66 |
|
Mg .125 0 .25 .634 0.95 |
|
Ca .125 0 .25 .130 0.95 |
|
Fe .125 0 .25 .216 0.95 |
|
Mn .125 0 .25 .007 0.95 |
|
O .0345 .0497 .6519 0.95 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Pyrope |
|
Hazen R M, Finger L W |
|
American Mineralogist 74 (1989) 352-359 |
|
High-pressure crystal chemistry of andradite and pyrope: Revised procedures for |
|
high-pressure diffraction experiments |
|
P = 2.15 GPa, selected data refinement |
|
_database_code_amcsd 0001215 |
|
11.493 11.493 11.493 90 90 90 Ia-3d |
|
atom x y z occ Biso |
|
Si .375 0 .25 .972 0.71 |
|
Al .375 0 .25 .028 0.71 |
|
Al 0 0 0 .933 0.66 |
|
Mg 0 0 0 .050 0.66 |
|
Fe 0 0 0 .005 0.66 |
|
Ti 0 0 0 .012 0.66 |
|
Mg .125 0 .25 .634 0.95 |
|
Ca .125 0 .25 .130 0.95 |
|
Fe .125 0 .25 .216 0.95 |
|
Mn .125 0 .25 .007 0.95 |
|
O .0352 .0477 .6525 0.95 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
MgSiO3 |
| |
Angel R J, Finger L W, Hazen R M, Kanzaki M, Weidner D J, Liebermann R C, Veblen D R |
|
American Mineralogist 74 (1989) 509-512 |
|
Structure and twinning of single-crystal MgSiO3 garnet synthesized at 17 GPa and 1800 C |
|
Note: majoritic or majorite-like |
|
_database_code_amcsd 0001231 |
|
11.501 11.501 11.480 90 90 90 *I4_1/a |
|
.5 .25 .125 |
|
atom x y z occ Biso |
|
MgD1 .1253 .0112 .2587 1.33 |
|
MgD2 0 .25 .6258 1.54 |
|
MgOc1 0 0 .5 .8 .22 |
|
SiOc1 0 0 .5 .2 .22 |
|
MgOc2 0 0 0 .2 .22 |
|
SiOc2 0 0 0 .8 .22 |
|
SiT1 0 .25 .3750 1.03 |
|
SiT2 0 .25 .8750 .37 |
|
SiT3 .1249 .0065 .7544 .53 |
|
O1 .0282 .0550 .6633 .88 |
|
O2 .0380 -.0471 .8562 1.31 |
|
O3 .2195 .1023 .8021 1.28 |
|
O4 .2150 -.0894 .7000 .99 |
|
O5 -.0588 .1617 .4680 .89 |
|
O6 -.1040 .2080 .7851 1.01 |
|
|
| Download AMC data (View Text File)
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|
| |
|
Enstatite |
|
Angel R J, Gasparik T, Finger L W |
|
American Mineralogist 74 (1989) 599-603 |
|
Crystal structure of a Cr-bearing pyroxene |
|
Sample: Mg1.4Cr.6Si2O6 |
|
_database_code_amcsd 0001244 |
|
9.713 8.910 5.238 90 109.41 90 P2_1/c |
|
atom x y z occ B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Mg1 .2506 .6537 .2253 .946 0.0019 0.0021 0.0034 .0001 .0004 .0008 |
|
Cr1 .2506 .6537 .2253 .054 0.0019 0.0021 0.0034 .0001 .0004 .0008 |
|
Mg2 .2528 .0162 .2209 .479 0.0019 0.0019 0.0044 .0005 .0003 .0002 |
|
Cr2 .2528 .0162 .2209 .521 0.0019 0.0019 0.0044 .0005 .0003 .0002 |
|
SiA .0456 .3387 .2891 .983 0.0020 0.0020 0.0040 -.0003 .0011 .0001 |
|
CrA .0456 .3387 .2891 .017 0.0020 0.0020 0.0040 -.0003 .0011 .0001 |
|
SiB .5493 .8381 .2437 .981 0.0012 0.0017 0.0043 .0002 .0002 .0002 |
|
CrB .5493 .8381 .2437 .019 0.0012 0.0017 0.0043 .0002 .0002 .0002 |
|
O1A .8694 .3347 .1748 0.0020 0.0030 0.005 .0008 .0004 .001 |
|
O2A .1226 .4984 .3269 0.0024 0.0011 0.006 -.0007 .0016 -.001 |
|
O3A .1092 .2753 .6055 0.0021 0.0020 0.002 -.0007 -.0002 .0012 |
|
O1B .3726 .8399 .1336 0.0009 0.0023 0.003 -.0006 .0000 .000 |
|
O2B .6321 .9871 .3820 0.0034 0.0017 0.008 -.0010 .0034 -.001 |
|
O3B .6021 .7066 .4834 0.0013 0.0025 0.003 .0000 -.0015 .0013 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
BaCuSi2O6 |
| |
Finger L W, Hazen R M, Hemley R J |
|
American Mineralogist 74 (1989) 952-955 |
|
BaCuSi2O6: a new cyclosilicate with four-membered tetrahedral rings |
|
_database_code_amcsd 0001264 |
|
7.042 7.042 11.133 90 90 90 I-4m2 |
|
atom x y z B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Ba1 .5 0 .25 .00650 .00650 .00238 0 0 0 |
|
Ba2 0 .5 .25 .00650 .00650 .00119 0 0 0 |
|
Cu 0 0 .1225 .00489 .00071 .00210 0 0 0 |
|
Si .2759 .2759 0 .00166 .00166 .00210 -.00025 .00096 -.00096 |
|
O1 .2185 .1645 .1190 .00857 .01210 .00282 -.00756 -.00032 .00159 |
|
O2 .7429 0 .5300 .00706 .00252 .00383 0 .00064 0 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Anorthite |
|
Angel R J, Carpenter M A, Finger L W |
|
American Mineralogist 75 (1990) 150-162 |
|
Structural variation associated with compositional variation and order-disorder |
|
behavior in anorthite-rich feldspars |
|
sample from Val Pasmeda |
|
_database_code_amcsd 0001286 |
|
8.175 12.873 14.170 93.11 115.89 91.28 P-1 |
|
atom x y z B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Si1ooo .00904 .15894 .10386 .00200 .00083 .00077 -.00035 .00049 -.00003 |
|
Si1ooi .50665 .65605 .60445 .00292 .00087 .00092 -.00022 .00070 .00003 |
|
Al1ozo .00690 .16089 .61115 .00258 .00085 .00093 .00016 .00077 .00021 |
|
Al1ozi .49879 .66603 .11286 .00344 .00090 .00064 .00006 .00079 -.00001 |
|
Al1moo .99092 .81531 .11757 .00186 .00113 .00083 .00019 .00057 .00009 |
|
Al1moi .50825 .31457 .62136 .00247 .00075 .00072 .00045 .00035 .00003 |
|
Si1mzo .00575 .81526 .61320 .00255 .00108 .00054 .00009 .00033 .00003 |
|
Si1mzi .50496 .32029 .11026 .00303 .00095 .00086 .00036 .00085 .00004 |
|
Al2ooo .68435 .11315 .15122 .00234 .00091 .00083 -.00003 .00045 -.00007 |
|
Al2ooi .19100 .61115 .66770 .00223 .00082 .00091 -.00016 .00050 .00007 |
|
Si2ozo .68169 .10345 .66468 .00198 .00073 .00089 .00018 .00037 -.00003 |
|
Si2ozi .17068 .60668 .14905 .00221 .00076 .00097 -.00019 .00048 .00006 |
|
Si2moo .67389 .88291 .18770 .00268 .00095 .00081 .00015 .00069 .00003 |
|
Si2moi .17613 .37932 .67334 .00225 .00068 .00090 .00016 .00059 .00002 |
|
Al2mzo .68138 .87158 .67242 .00245 .00072 .00085 .00029 .00045 .00009 |
|
Al2mzi .18553 .37759 .18164 .00200 .00065 .00089 .00019 .00035 .00014 |
|
Caooo .26523 .98609 .08693 .00327 .00297 .00157 -.00017 .00086 -.00079 |
|
Cazoo .26832 .03126 .54304 .00303 .00159 .00118 .00060 .00056 -.00003 |
|
Caoio .77351 .53587 .54123 .00277 .00150 .00119 .00054 .00039 -.00019 |
|
Cazio .76369 .50512 .07510 .00228 .00314 .00231 .00071 .00034 -.00147 |
|
Oa1oo .02635 .12457 -.00428 .00535 .00122 .00093 .00008 .00157 .00009 |
|
Oa1oi .48603 .62359 .48586 .00506 .00142 .00059 .00049 .00078 .00013 |
|
Oa1zo .98113 .12562 .48359 .00443 .00120 .00095 .00054 .00128 .00020 |
|
Oa1zi .51786 .62378 .99651 .00443 .00137 .00093 .00010 .00076 .00016 |
|
Oa2oo .57574 .99057 .14338 .00204 .00060 .00155 .00072 .00018 .00044 |
|
Oa2oi .07210 .48813 .63456 .00255 .00066 .00169 .00000 .00088 .00009 |
|
Oa2zo .57228 .98916 .63698 .00248 .00074 .00152 .00041 -.00002 .00018 |
|
Oa2zi .07158 .49243 .13830 .00294 .00045 .00208 -.00039 .00156 .00002 |
|
Obooo .81332 .10161 .07982 .00361 .00127 .00106 -.00045 .00071 -.00014 |
|
Obooi .33309 .59521 .60532 .00333 .00125 .00150 -.00011 .00148 -.00008 |
|
Obozo .81173 .09671 .60573 .00340 .00138 .00100 -.00123 .00078 -.00023 |
|
Obozi .28569 .60336 .07915 .00439 .00140 .00184 -.00024 .00184 -.00018 |
|
Obmoo .81766 .85491 .14437 .00305 .00273 .00206 .00112 .00174 .00000 |
|
Obmoi .29842 .35545 .61105 .00385 .00132 .00119 .00050 .00107 .00008 |
|
Obmzo .81051 .85210 .60254 .00273 .00164 .00146 .00031 .00087 .00033 |
|
Obmzi .34213 .35770 .13423 .00516 .00217 .00218 .00091 .00197 -.00016 |
|
Ocooo .01512 .27924 .13539 .00612 .00094 .00199 -.00025 .00198 .00003 |
|
Ocooi .50954 .77721 .63499 .00281 .00137 .00163 -.00029 .00096 -.00026 |
|
Ocozo .02009 .28987 .64767 .00578 .00113 .00194 -.00025 .00189 -.00013 |
|
Ocozi .50873 .79649 .14990 .00397 .00089 .00163 -.00029 .00102 -.00005 |
|
Ocmoo .00000 .67999 .10383 .00196 .00144 .00136 .00032 .00028 -.00018 |
|
Ocmoi .51681 .17933 .61037 .00426 .00034 .00137 -.00011 .00043 -.00005 |
|
Ocmzo .00842 .68854 .60059 .00337 .00113 .00093 .00045 .00051 .00028 |
|
Ocmzi .50708 .19585 .09759 .00464 .00066 .00194 .00033 .00067 -.00014 |
|
Odooo .18316 .10620 .19221 .00386 .00168 .00080 .00082 .00038 -.00003 |
|
Odooi .70057 .60747 .67826 .00240 .00213 .00107 .00026 .00007 .00004 |
|
Odozo .21355 .10335 .68352 .00306 .00117 .00094 .00017 .00024 -.00009 |
|
Odozi .68942 .60354 .20053 .00356 .00149 .00080 .00055 -.00004 .00034 |
|
Odmoo .20373 .87344 .20979 .00209 .00177 .00061 .00005 -.00032 -.00015 |
|
Odmoi .68899 .36361 .73272 .00472 .00167 .00119 .00029 -.00042 .00011 |
|
Odmzo .17272 .85643 .71921 .00491 .00192 .00069 -.00040 -.00037 -.00030 |
|
Odmzi .70014 .37048 .19680 .00446 .00159 .00073 .00013 .00016 -.00012 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Anorthite |
|
Angel R J, Carpenter M A, Finger L W |
|
American Mineralogist 75 (1990) 150-162 |
|
Structural variation associated with compositional variation and order-disorder |
|
behavior in anorthite-rich feldspars |
|
sample from Monte Somma |
|
_database_code_amcsd 0001287 |
|
8.1796 12.8747 14.172 93.134 115.885 91.236 P-1 |
|
atom x y z B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Si1ooo .00943 .15921 .10431 .00239 .00070 .00096 .00023 .00112 .00007 |
|
Si1ooi .50642 .65607 .60405 .00205 .00074 .00041 -.00034 .00019 .00001 |
|
Al1ozo .00686 .16144 .61159 .00204 .00050 .00110 -.00006 .00131 -.00008 |
|
Al1ozi .49873 .66584 .11241 .00158 .00104 .00023 -.00011 -.00018 .00001 |
|
Al1moo .99183 .81512 .11768 .00185 .00102 .00054 .00000 .00056 -.00001 |
|
Al1moi .50729 .31446 .62106 .00189 .00049 .00060 .00041 .00038 .00000 |
|
Si1mzo .00562 .81555 .61318 .00236 .00091 .00048 .00036 .00048 .00014 |
|
Si1mzi .50475 .31999 .11010 .00195 .00061 .00065 .00061 .00048 -.00001 |
|
Al2ooo .68550 .11328 .15213 .00252 .00065 .00076 -.00004 .00048 -.00002 |
|
Al2ooi .19092 .61128 .66670 .00130 .00066 .00075 .00028 .00045 .00003 |
|
Si2ozo .68167 .10381 .66452 .00184 .00058 .00080 -.00009 .00020 .00003 |
|
Si2ozi .17104 .60662 .14988 .00103 .00066 .00073 -.00014 .00034 -.00014 |
|
Si2moo .67387 .88314 .18747 .00140 .00061 .00083 .00033 .00067 .00000 |
|
Si2moi .17684 .37946 .67384 .00153 .00052 .00066 .00027 .00049 -.00002 |
|
Al2mzo .68135 .87236 .67340 .00220 .00082 .00067 .00032 -.00003 .00019 |
|
Al2mzi .18644 .37727 .18105 .00149 .0007 .00078 .00011 .0007 .00007 |
|
Caooo .2659 .9867 .0864 .0026 .0031 .0015 -.0002 .0007 -.0008 |
|
Cazoo .2683 .0310 .5432 .0027 .0019 .0013 .0008 .0006 -.0002 |
|
Caoio .7736 .5353 .5421 .0019 .0014 .0012 .0005 .0002 -.0003 |
|
Cazio .7639 .5073 .0726 .0016 .0041 .0028 .0009 -.0002 -.0027 |
|
Oa1oo .0242 .1242 -.0051 .0050 .0013 .0011 .0002 .0015 .0002 |
|
Oa1oi .4912 .6251 .4870 .0020 .0015 .0004 .0003 .0003 -.0001 |
|
Oa1zo .9797 .1252 .4832 .0050 .0007 .0011 .0009 .0012 .0003 |
|
Oa1zi .5176 .6249 .9968 .0030 .0015 .0002 -.0008 .0005 -.0003 |
|
Oa2oo .5760 .9902 .1426 .0020 .0002 .0012 .0005 .0003 .0004 |
|
Oa2oi .0730 .4881 .6345 .0010 .0012 .0014 -.0006 -.0003 -.0002 |
|
Oa2zo .5728 .9893 .6373 .0020 .0003 .0014 .0012 .0004 .0005 |
|
Oa2zi .0726 .4924 .1391 .0020 .0012 .0018 .0007 .0010 .0000 |
|
Obooo .8143 .1011 .0803 .0040 .0011 .0013 -.0003 .0011 -.0005 |
|
Obooi .3305 .5964 .6034 .0050 .0009 .0018 .0000 .0026 -.0002 |
|
Obozo .8120 .0975 .6058 .0020 .0010 .0012 -.0004 .0010 -.0005 |
|
Obozi .2871 .6039 .0811 .0026 .0016 .0016 -.0008 .0015 -.0001 |
|
Obmoo .8171 .8548 .1424 .0040 .0019 .0028 -.0001 .0034 -.0003 |
|
Obmoi .2984 .3563 .6116 .0050 .0015 .0013 .0004 .0018 -.0004 |
|
Obmzo .8111 .8523 .6041 .0020 .0017 .0012 .0013 .0014 .0006 |
|
Obmzi .3414 .3582 .1323 .0050 .0023 .0029 .0011 .0027 -.0002 |
|
Ocooo .0164 .2801 .1368 .0050 .0007 .0016 -.0001 .0016 .0002 |
|
Ocooi .5084 .7768 .6344 .0020 .0005 .0013 -.0012 .0002 -.0008 |
|
Ocozo .0201 .2899 .6477 .0058 .0011 .0019 -.0002 .0019 -.0001 |
|
Ocozi .5087 .7965 .1499 .0040 .0009 .0016 -.0003 .0010 -.0001 |
|
Ocmoo .0000 .6800 .1038 .0020 .0014 .0014 .0003 .0003 -.0002 |
|
Ocmoi .5168 .1793 .6104 .0043 .0003 .0014 -.0001 .0004 -.0001 |
|
Ocmzo .0084 .6885 .6006 .0034 .0011 .0009 .0005 .0005 .0003 |
|
Ocmzi .5071 .1959 .0976 .0046 .0007 .0019 .0003 .0007 -.0001 |
|
Odooo .1832 .1062 .1922 .0039 .0017 .0008 .0008 .0004 .0000 |
|
Odooi .7012 .6079 .6800 .0020 .0013 .0012 .0008 .0000 .0002 |
|
Odozo .2136 .1025 .6840 .0050 .0018 .0005 .0003 .0010 -.0002 |
|
Odozi .6935 .6043 .2013 .0050 .0012 .0007 .0007 .0007 .0002 |
|
Odmoo .2038 .8732 .2108 .0020 .0014 .0010 .0001 -.0004 -.0008 |
|
Odmoi .6900 .3636 .7317 .0050 .0022 .0011 .0001 .0000 .0000 |
|
Odmzo .1742 .8569 .7183 .0030 .0016 .0007 -.0002 -.0013 -.0003 |
|
Odmzi .6992 .3692 .1983 .0030 .0020 .0012 .0004 -.0004 -.0002 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Anorthite |
|
Angel R J, Carpenter M A, Finger L W |
|
American Mineralogist 75 (1990) 150-162 |
|
Structural variation associated with compositional variation and order-disorder |
|
behavior in anorthite-rich feldspars |
|
sample from Monte Somma |
|
_database_code_amcsd 0001288 |
|
8.1796 12.8747 14.172 93.134 115.885 91.236 I-1 |
|
atom x y z B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Si1oo .0080 .1577 .1042 .0025 .0009 .0007 .0000 .0007 .0000 |
|
Al1oz .0028 .1635 .6119 .0024 .0009 .0008 -.0002 .0007 -.0000 |
|
Al1mo .0004 .8148 .1194 .0034 .0008 .0007 .0002 .0008 .0000 |
|
Si1mz .0052 .8178 .6116 .0024 .0009 .0007 .0005 .0005 .0000 |
|
Al2oo .6882 .1123 .1595 .0022 .0008 .0019 .0001 .0009 -.0001 |
|
Si2oz .6764 .1052 .6572 .0022 .0007 .0020 -.0003 .0012 -.0003 |
|
Si2mo .6754 .8813 .1806 .0018 .0007 .0018 .0003 .0005 .0003 |
|
Al2mz .6838 .8749 .6772 .0021 .0009 .0011 .0004 .0005 .0003 |
|
Caooo .2659 .9861 .0869 .0020 .0029 .0015 -.0002 .0007 -.0009 |
|
Cazoo .2681 .0304 .5450 .0020 .0017 .0013 .0008 .0001 -.0003 |
|
Caoio .7735 .5353 .5422 .0023 .0015 .0013 .0006 .0004 -.0002 |
|
Cazio .7637 .5030 .0770 .0026 .0023 .0011 .0006 .0002 -.0007 |
|
Oa1o .0071 .1244 -.0094 .0101 .0015 .0010 -.0002 .0023 -.0001 |
|
Oa1z .0011 .1253 .4902 .0114 .0012 .0018 .0001 .0036 -.0000 |
|
Oa2o .5743 .9893 .1391 .0016 .0009 .0016 .0001 .0003 .0003 |
|
Oa2z .5728 -.0094 .6382 .0020 .0008 .0016 .0008 .0007 .0002 |
|
Oboo .8226 .0988 .0922 .0053 .0010 .0047 -.0007 .0039 -.0010 |
|
Oboz .7994 .1005 .5934 .0059 .0016 .0047 -.0015 .0044 -.0012 |
|
Obmo .8072 .8555 .1266 .0071 .0018 .0083 .0000 .0065 -.0009 |
|
Obmz .8247 .8553 .6170 .0081 .0022 .0060 .0022 .0062 .0012 |
|
Ocoo .0124 .2783 .1356 .0035 .0008 .0015 -.0003 .0009 -.0003 |
|
Ocoz .0141 .2935 .6485 .0050 .0008 .0021 -.0008 .0015 -.0004 |
|
Ocmo .0076 .6800 .1072 .0049 .0008 .0018 .0004 .0012 .0001 |
|
Ocmz .0083 .6921 .6001 .0038 .0013 .0012 .0004 .0004 -.0004 |
|
Odoo .1919 .1066 .1855 .0038 .0017 .0017 .0012 -.0013 -.0000 |
|
Odoz .2042 .1034 .6926 .0073 .0014 .0023 .0003 -.0013 .0003 |
|
Odmo .1973 .8684 .2207 .0040 .0024 .0038 .0007 -.0019 -.0016 |
|
Odmz .1864 .8629 .7083 .0070 .0029 .0035 .0022 -.0042 -.0020 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Anorthite |
|
Angel R J, Carpenter M A, Finger L W |
|
American Mineralogist 75 (1990) 150-162 |
|
Structural variation associated with compositional variation and order-disorder |
|
behavior in anorthite-rich feldspars |
|
sample #115082a |
|
_database_code_amcsd 0001289 |
|
8.178 12.870 14.175 93.17 115.97 91.15 I-1 |
|
atom x y z B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Si1oo .0078 .1580 .1042 .0027 .0010 .0008 -.0001 .0008 .0001 |
|
Al1oz .0025 .1642 .6119 .0028 .0010 .0008 -.0002 .0008 .0000 |
|
Al1mo -.0001 .8151 .1194 .0038 .0010 .0008 .0005 .0011 .0001 |
|
Si1mz .0054 .8176 .6120 .0029 .0010 .0008 .0005 .0007 .0001 |
|
Al2oo .6879 .1120 .1588 .0025 .0008 .0019 .0001 .0010 .0000 |
|
Si2oz .6765 .1054 .6577 .0026 .0009 .0018 .0000 .0012 -.0002 |
|
Si2mo .6760 .8815 .1813 .0025 .0009 .0017 .0003 .0006 .0003 |
|
Al2mz .6831 .8748 .6766 .0029 .0009 .0012 .0004 .0011 .0003 |
|
Caooo .2658 .9859 .0865 .0036 .0038 .0019 -.0002 .0013 -.0011 |
|
Cazoo .2681 .0301 .5459 .0033 .0020 .0016 .0007 .0007 -.0003 |
|
Caoio .7737 .5350 .5429 .0034 .0020 .0015 .0009 .0007 -.0003 |
|
Cazio .7636 .5020 .0770 .0029 .0025 .0017 .0006 .0010 -.0006 |
|
Oa1o .0076 .1247 -.0087 .0110 .0018 .0011 .0009 .0027 .0002 |
|
Oa1z -.0035 .1248 .4893 .0115 .0015 .0016 .0002 .0036 .0001 |
|
Oa2o .5756 .9901 .1396 .0035 .0010 .0018 .0004 .0012 .0003 |
|
Oa2z .5717 .9910 .6376 .0019 .0009 .0016 .0002 .0007 .0002 |
|
Oboo .8216 .0994 .0910 .0052 .0015 .0043 -.0009 .0038 -.0007 |
|
Oboz .7994 .1006 .5936 .0071 .0015 .0051 -.0008 .0053 -.0009 |
|
Obmo .8088 .8549 .1282 .0061 .0021 .0074 .0005 .0052 -.0005 |
|
Obmz .8224 .8550 .6153 .0083 .0024 .0062 .0013 .0062 .0007 |
|
Ocoo .0120 .2787 .1353 .0051 .0009 .0021 -.0004 .0018 -.0004 |
|
Ocoz .0144 .2941 .6484 .0045 .0013 .0019 -.0004 .0014 -.0001 |
|
Ocmo .0076 .6799 .1073 .0047 .0010 .0016 .0008 .0011 .0002 |
|
Ocmz .0078 .6920 .5995 .0059 .0012 .0015 .0005 .0010 .0000 |
|
Odoo .1910 .1065 .1869 .0046 .0017 .0019 .0007 -.0004 .0002 |
|
Odoz .2029 .1035 .6915 .0063 .0016 .0024 .0005 -.0010 .0003 |
|
Odmo .1976 .8685 .2193 .0040 .0022 .0033 .0007 -.0018 -.0010 |
|
Odmz .1854 .8625 .7105 .0088 .0027 .0036 .0018 -.0020 -.0013 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Phase-B-anhydrous |
| |
Finger L W, Hazen R M, Prewitt C T |
|
American Mineralogist 76 (1991) 1-7 |
|
Crystal structures of Mg12Si4O19(OH)2 (phase B) and Mg14Si5O24 (phase AnhB) |
|
_database_code_amcsd 0001340 |
|
5.868 14.178 10.048 90 90 90 Pmcb |
|
atom x y z Biso |
|
Si1 0 0 0 0.33 |
|
Si2 .5 .31141 .17445 0.35 |
|
Si3 0 .37524 .99754 0.34 |
|
Mg1 .5 0 .5 0.47 |
|
Mg2 .5 .17460 .35469 0.46 |
|
Mg3 .5 0 0 0.48 |
|
Mg4 .24050 .00241 .25354 0.44 |
|
Mg5 0 .17612 .82058 0.48 |
|
Mg6 .24396 .16958 .08108 0.46 |
|
O1 0 .91394 .34705 0.47 |
|
O2 0 .57564 .35375 0.37 |
|
O3 0 .24165 .49605 0.45 |
|
O4 .5 .08599 .17186 0.44 |
|
O5 .5 .42488 .16958 0.42 |
|
O6 .5 .76001 .47153 0.44 |
|
O7 .2342 .08741 .42136 0.45 |
|
O8 .2147 .42653 .42534 0.47 |
|
O9 .2824 .76221 .25276 0.48 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Phase-B |
| |
Finger L W, Hazen R M, Prewitt C T |
|
American Mineralogist 76 (1991) 1-7 |
|
Crystal structures of Mg12Si4O19(OH)2 (phase B) and Mg14Si5O24 (phase AnhB) |
|
_database_code_amcsd 0001341 |
|
10.588 14.097 10.073 90 104.10 90 P2_1/c |
|
atom x y z Biso |
|
Si1 .79007 .00099 .07415 0.24 |
|
Si2 .49753 .18964 .67358 0.35 |
|
Si3 .21336 .12550 .42675 0.30 |
|
Si4 .78120 .12333 .57300 0.31 |
|
Mg1 .5 0 .5 0.56 |
|
Mg2 .49776 .17451 .35639 0.45 |
|
Mg3 .5 0 0 0.50 |
|
Mg4 .65272 .00249 .29314 0.47 |
|
Mg5 .07515 .00035 .15240 0.42 |
|
Mg6 .06509 .00035 .63472 0.43 |
|
Mg7 .35160 .00277 .21545 0.45 |
|
Mg8 .64927 .16994 .12361 0.46 |
|
Mg9 .07005 .17303 .96971 0.48 |
|
Mg10 .21857 .17720 .75197 0.44 |
|
Mg11 .77446 .17593 .89486 0.44 |
|
Mg12 .35096 .16857 .04510 0.47 |
|
Mg13 .93431 .17750 .19882 0.47 |
|
O1 .4984 .0752 .6696 0.41 |
|
O2 .6474 .0869 .4613 0.45 |
|
O3 .7832 .2400 .5726 0.48 |
|
O4 .7830 .0858 .7289 0.48 |
|
O5 .2152 .2425 .4249 0.44 |
|
O6 .3472 .0875 .3842 0.44 |
|
O7 .2104 .0871 .5816 0.42 |
|
O8 .0806 .0881 .3171 0.50 |
|
O9 .4989 .2413 .5293 0.43 |
|
O10 .6203 .2386 .7795 0.55 |
|
O11 .5002 .0851 .1721 0.48 |
|
O12 .6667 .0744 .9698 0.38 |
|
O13 .7928 .0757 .2192 0.45 |
|
O14 .0863 .0714 .8220 0.43 |
|
O15 .9182 .0796 .0279 0.40 |
|
O16 .3331 .0734 .8838 0.41 |
|
O17 .2088 .0729 .0711 0.38 |
|
O18 .3748 .2392 .7155 0.52 |
|
O19 .9116 .0852 .5285 0.54 |
|
O20 .0675 .2477 .6369 0.56 |
|
O21 .9218 .2481 .3639 0.55 |
|
H1 .025 .193 .600 1.7 |
|
H2 .918 .204 .416 1.2 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Phase-B-anhydrous |
| |
Hazen R M, Finger L W, Ko J |
|
American Mineralogist 77 (1992) 217-220 |
|
Crystal chemistry of Fe-bearing anhydrous phase B: Implications for transition |
|
zone mineralogy |
|
_database_code_amcsd 0001445 |
|
5.908 14.241 10.069 90 90 90 Pmcb |
|
atom x y z occ Biso |
|
Si1 0 0 0 .40 |
|
Si2 .5 .3117 .17584 .40 |
|
Si3 0 .37466 .99769 .36 |
|
Mg1 .5 0 .5 .881 .62 |
|
Fe1 .5 0 .5 .119 .62 |
|
Mg2 .5 .17325 .35657 .910 .63 |
|
Fe2 .5 .17325 .35657 .080 .63 |
|
Mg3 .5 0 0 .591 .53 |
|
Fe3 .5 0 0 .409 .53 |
|
Mg4 .24024 .00208 .25556 .925 .51 |
|
Fe4 .24024 .00208 .25556 .075 .51 |
|
Mg5 0 .17678 .82023 .912 .52 |
|
Fe5 0 .17678 .82023 .088 .52 |
|
Mg6 .24384 .16952 .08159 .887 .50 |
|
Fe6 .24384 .16952 .08159 .113 .50 |
|
O1 0 .9136 .3471 .46 |
|
O2 0 .5752 .3541 .50 |
|
O3 0 .2419 .4960 .51 |
|
O4 .5 .0863 .1738 .54 |
|
O5 .5 .4248 .1700 .49 |
|
O6 .5 .7605 .4706 .56 |
|
O7 .2323 .0881 .4207 .63 |
|
O8 .2121 .4267 .4253 .47 |
|
O9 .2834 .7622 .2521 .50 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Cubanite |
|
McCammon C A, Zhang J, Hazen R M, Finger L W |
|
American Mineralogist 77 (1992) 937-944 |
|
High-pressure crystal chemistry of cubanite, CuFe2S3 |
|
P = 0 GPa, in air |
|
_database_code_amcsd 0001533 |
|
6.46 11.10 6.22 90 90 90 Pcmn |
|
atom x y z B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Cu .5836 .25 .1227 .00951 .00325 .00829 0 0 0 |
|
Fe .41479 .41293 .63664 .00553 .00174 .00627 -.00006 .00037 .00010 |
|
S1 .5857 .25 .7577 .00586 .00179 .00663 0 0 0 |
|
S2 .4116 .41545 .26703 .00617 .00198 .00618 -.00006 -.00043 -.00051 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Cubanite |
|
McCammon C A, Zhang J, Hazen R M, Finger L W |
|
American Mineralogist 77 (1992) 937-944 |
|
High-pressure crystal chemistry of cubanite, CuFe2S3 |
|
P = 0 GPa, in the cell |
|
_database_code_amcsd 0001534 |
|
6.455 11.102 6.226 90 90 90 Pcmn |
|
atom x y z Biso |
|
Cu .5827 .25 .1209 1.90 |
|
Fe .4124 .4124 .6377 1.26 |
|
S1 .596 .25 .7595 1.55 |
|
S2 .4180 .4158 .2657 1.42 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Cubanite |
|
McCammon C A, Zhang J, Hazen R M, Finger L W |
|
American Mineralogist 77 (1992) 937-944 |
|
High-pressure crystal chemistry of cubanite, CuFe2S3 |
|
P = 1.7 GPa |
|
_database_code_amcsd 0001535 |
|
6.404 11.010 6.158 90 90 90 Pcmn |
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atom x y z Biso |
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Cu .5834 .25 .1168 2.06 |
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Fe .4118 .4127 .6335 1.50 |
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S1 .596 .25 .7556 1.43 |
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S2 .4124 .4151 .2621 1.66 |
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Cubanite |
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McCammon C A, Zhang J, Hazen R M, Finger L W |
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American Mineralogist 77 (1992) 937-944 |
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High-pressure crystal chemistry of cubanite, CuFe2S3 |
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P = 3.6 GPa |
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_database_code_amcsd 0001536 |
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6.344 10.919 6.098 90 90 90 Pcmn |
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atom x y z Biso |
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Cu .5831 .25 .1114 1.67 |
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Fe .4066 .4132 .6298 1.32 |
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S1 .611 .25 .7503 1.67 |
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S2 .4245 .4146 .2564 1.19 |
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| Download AMC data (View Text File)
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View JMOL 3-D Structure
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Ringwoodite |
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Hazen R M, Downs R T, Finger L W |
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American Mineralogist 78 (1993) 1320-1323 |
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Crystal chemistry of ferromagnesian silicate spinels: Evidence for Mg-Si |
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disorder |
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Sample: SUNY 859 |
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_database_code_amcsd 0001624 |
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8.0709 8.0709 8.0709 90 90 90 *Fd3m |
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.125 .125 .125 |
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atom x y z B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
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Si .125 .125 .125 .00199 .00199 .00199 0 0 0 |
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Mg .5 .5 .5 .00263 .00263 .00263 -.00016 -.00016 -.00016 |
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O .2441 .2441 .2441 .00197 .00197 .00197 -.00004 -.00004 -.00004 |
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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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| |
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Ringwoodite |
|
Hazen R M, Downs R T, Finger L W |
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American Mineralogist 78 (1993) 1320-1323 |
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Crystal chemistry of ferromagnesian silicate spinels: Evidence for Mg-Si |
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disorder |
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Sample: SUNY 1013 |
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_database_code_amcsd 0001625 |
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8.1763 8.1763 8.1763 90 90 90 *Fd3m |
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.125 .125 .125 |
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atom x y z occ B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
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Si .125 .125 .125 .00144 .00144 .00144 0 0 0 |
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Mg .5 .5 .5 .383 .00192 .00192 .00192 .00004 .00004 .00004 |
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Fe .5 .5 .5 .617 .00192 .00192 .00192 .00004 .00004 .00004 |
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O .2420 .2420 .2420 .00212 .00212 .00212 .00001 .00001 .00001 |
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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 |
|
Hazen R M, Downs R T, Finger L W |
|
American Mineralogist 78 (1993) 1320-1323 |
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Crystal chemistry of ferromagnesian silicate spinels: Evidence for Mg-Si |
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disorder |
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Sample: SUNY 1097 |
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_database_code_amcsd 0001626 |
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8.2030 8.2030 8.2030 90 90 90 *Fd3m |
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.125 .125 .125 |
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atom x y z occ B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
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Si .125 .125 .125 .00147 .00147 .00147 0 0 0 |
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Mg .5 .5 .5 .21 .00180 .00180 .00180 .00001 .00001 .00001 |
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Fe .5 .5 .5 .79 .00180 .00180 .00180 .00001 .00001 .00001 |
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O .2415 .2415 .2415 .00209 .00209 .00209 -.00007 -.00007 -.00007 |
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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 |
|
Hazen R M, Downs R T, Finger L W |
|
American Mineralogist 78 (1993) 1320-1323 |
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Crystal chemistry of ferromagnesian silicate spinels: Evidence for Mg-Si |
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disorder |
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Sample: SUNY 1102 |
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_database_code_amcsd 0001627 |
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8.2059 8.2059 8.2059 90 90 90 *Fd3m |
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.125 .125 .125 |
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atom x y z occ B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
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Si .125 .125 .125 .00157 .00157 .00157 0 0 0 |
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Mg .5 .5 .5 .218 .00208 .00208 .00208 .00002 .00002 .00002 |
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Fe .5 .5 .5 .782 .00208 .00208 .00208 .00002 .00002 .00002 |
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O .2418 .2418 .2418 .00212 .00212 .00212 .00037 .00037 .00037 |
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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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