|
Grunerite |
 |
Finger L W |
| |
Mineralogical Society of America Special Paper 2 (1969) 95-100 |
|
The crystal structure and cation distribution of a grunerite |
|
Locality: Wabush iron formation, Labrador, Canada |
|
9.5642 18.393 5.3388 90 101.892 90 C2/m |
|
atom x y z occ Biso B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Fe1 0 .08781 .5 .848 .51 .0012 .00055 .0036 0 .0008 0 |
|
Mg1 0 .08781 .5 .152 .51 .0012 .00055 .0036 0 .0008 0 |
|
Fe2 0 .17936 0 .773 .51 .0012 .00048 .0045 0 .0008 0 |
|
Mg2 0 .17936 0 .227 .51 .0012 .00048 .0045 0 .0008 0 |
|
Fe3 0 0 0 .888 .56 .0014 .00050 .0045 0 .0003 0 |
|
Mg3 0 0 0 .112 .56 .0014 .00050 .0045 0 .0003 0 |
|
Fe4 0 .25741 .5 .985 .92 .0019 .00096 .0080 0 .0017 0 |
|
Mg4 0 .25741 .5 .015 .92 .0019 .00096 .0080 0 .0017 0 |
|
Si1 .2867 .0836 .2707 .44 .0009 .00041 .0040 -.00003 .0002 .0000 |
|
Si2 .2993 .1667 .7780 .49 .0010 .00038 .0054 -.00019 .0003 .0000 |
|
O1 .1120 .0882 .2044 .67 .0013 .0006 .0065 0 .0007 .0003 |
|
O2 .1253 .1735 .7142 .59 .0009 .0006 .0068 -.0001 .0011 -.0003 |
|
OH3 .1147 0 .7035 .75 1.09 .0042 .0007 .0092 0 .0023 0 |
|
F3 .1147 0 .7035 .25 1.09 .0042 .0007 .0092 0 .0023 0 |
|
O4 .3839 .2416 .7689 .58 .0020 .0004 .0041 -.0001 -.0002 .0002 |
|
O5 .3483 .1275 .0519 .77 .0008 .0008 .0090 -.0003 .0009 .0015 |
|
O6 .3478 .1182 .5530 .86 .0009 .0012 .0055 .0004 -.0001 -.0009 |
|
O7 .3376 0 .2700 .74 .0019 .0000 .0146 0 .0021 0 |
|
|
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| |
|
Vermiculite |
|
Gruner J W |
 |
American Mineralogist 19 (1934) 557-575 |
|
The structures of vermiculites and their collapse by dehydration |
|
Locality: Structure results from data of many samples |
|
5.31 9.20 28.46 90 97.14 90 Cc |
|
atom x y z |
|
Mg1 0 0 0 |
|
Mg2 0 1/3 0 |
|
Mg3 0 2/3 0 |
|
Si1 .397 0 .094 |
|
Si2 .897 1/6 .094 |
|
Si3 .603 0 .406 |
|
Si4 .103 1/6 .406 |
|
OH1 .858 5/6 .039 |
|
OH2 .142 5/6 .461 |
|
O1 .858 .5 .039 |
|
O2 .858 1/6 .039 |
|
O3 .161 1/12 .115 |
|
O4 .661 1/12 .115 |
|
O5 .911 1/3 .115 |
|
O6 .839 1/12 .385 |
|
O7 .339 1/12 .385 |
|
O8 .089 1/3 .385 |
|
O9 .142 .5 .461 |
|
O10 .142 1/6 .461 |
|
|
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|
| |
|
Vermiculite |
|
Hendricks S B, Jefferson M E |
|
American Mineralogist 23 (1938) 851-862 |
|
Crystal structure of vermiculites and mixed vermiculite-chlorites |
|
5.33 9.18 28.85 90 93.25 90 Cc |
|
atom x y z |
|
Mg1 0 0 0 |
|
Mg2 0 1/3 0 |
|
Mg3 0 2/3 0 |
|
OH1 .180 .5 .040 |
|
OH2 -.180 5/6 -.040 |
|
O1 .180 5/6 .040 |
|
O2 -.180 .5 -.040 |
|
O3 .180 1/6 .040 |
|
O4 -.180 1/6 -.040 |
|
O5 -.048 .75 .115 |
|
O6 .048 .5833 -.115 |
|
O7 .452 .75 .115 |
|
O8 -.452 .5833 -.115 |
|
O9 .202 0 .115 |
|
O10 -.202 1/3 -.115 |
|
Si1 .196 5/6 .095 |
|
Si2 -.196 .5 -.095 |
|
Si3 -.304 2/3 .095 |
|
Si4 .304 2/3 -.095 |
|
|
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|
| |
|
Phlogopite |
|
Hendricks S B, Jefferson M E |
|
American Mineralogist 24 (1939) 729-771 |
|
Polymorphism of the micas with optical measurements |
|
Note: Biotite group |
|
5.32 9.21 10.16 90 100.03 90 Cm |
|
atom x y z occ |
|
K .45 .50 .84 |
|
Mg1 .44 .33 .34 |
|
Mg2 .44 .00 .34 |
|
Si1 .02 .33 .06 .75 |
|
Si2 .37 .17 .62 .75 |
|
Al1 .02 .33 .06 .25 |
|
Al2 .37 .17 .62 .25 |
|
O1 .25 .25 .00 |
|
O2 .08 .33 .22 |
|
O3 .32 .17 .46 |
|
O4 .14 .25 .68 |
|
O5 .00 .50 .00 |
|
O6 .39 .00 .68 |
|
OH1 .08 .00 .22 .50 |
|
OH2 .32 .50 .46 .50 |
|
F1 .08 .00 .22 .50 |
|
F2 .32 .50 .46 .50 |
|
|
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|
| |
|
Phlogopite |
|
Hendricks S B, Jefferson M E |
|
American Mineralogist 24 (1939) 729-771 |
|
Polymorphism of the micas with optical measurements |
|
Note: data is reproduced from Jackson and West (1930) |
|
Note: Biotite group |
|
5.32 9.21 20.08 90 95 90 C2/c |
|
atom x y z occ |
|
K 0 .083 .25 |
|
Mg1 .25 .083 0 |
|
Mg2 .75 .25 0 |
|
Si1 -.033 -.250 .135 .75 |
|
Si2 -.033 .417 .135 .75 |
|
Al1 -.033 -.250 .135 .25 |
|
Al2 -.033 .417 .135 .25 |
|
O1 .228 .333 .164 |
|
O2 .228 -.167 .164 |
|
O3 .480 .083 .164 |
|
O4 -.062 -.167 .055 |
|
O5 -.062 .417 .055 |
|
OH -.062 .083 .058 .50 |
|
F -.062 .083 .058 .50 |
|
|
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|
| |
|
Phlogopite |
|
Hendricks S B, Jefferson M E |
|
American Mineralogist 24 (1939) 729-771 |
|
Polymorphism of the micas with optical measurements |
|
Note: Biotite group |
|
5.3 5.3 30.0 90 90 120 P3_112 |
|
atom x y z occ |
|
K 1/9 .0556 0 |
|
Mg1 1/9 2/9 1/6 |
|
Mg3 -2/9 -4/9 1/6 |
|
Mg3 4/9 8/9 1/6 |
|
Si1 -.22 .22 .078 .75 |
|
Si2 .44 -.44 .078 .75 |
|
Al1 -.22 .22 .078 .25 |
|
Al2 .44 -.44 .078 .25 |
|
O1 .11 .39 .06 |
|
O2 -.39 -.11 .06 |
|
O3 -.39 .39 .06 |
|
O4 -.22 .22 .13 |
|
O5 .44 -.44 .13 |
|
OH .11 -.11 .13 .50 |
|
F .11 -.11 .13 .50 |
|
|
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|
| |
|
Lepidolite |
|
Hendricks S B, Jefferson M E |
|
American Mineralogist 24 (1939) 729-771 |
|
Polymorphism of the micas with optical measurements |
|
9.2 5.3 60.0 90 90. 90 Cc |
|
atom x y z occ |
|
K1 0 .3333 .0825 |
|
K2 .3333 .6667 .2492 |
|
K3 .1667 .8333 .4158 |
|
Mg1 0 0 0 |
|
Mg2 0 0 .1667 |
|
Mg3 0 0 .3333 |
|
Mg4 .1667 .5 0 |
|
Mg5 .1667 .5 .1667 |
|
Mg6 .1667 .5 .3333 |
|
Mg7 .3333 0 0 |
|
Mg8 .3333 0 .1667 |
|
Mg9 .3333 0 .3333 |
|
Si1 .3333 .3333 .0440 .75 |
|
Si2 0 .6667 .2107 .75 |
|
Si3 0 .3333 .3773 .75 |
|
Si4 .1667 .8333 .0440 .75 |
|
Si5 .1667 .1667 .2107 .75 |
|
Si6 .3333 .3333 .3773 .75 |
|
Si7 0 .6667 -.044 .75 |
|
Si8 .1667 .8333 .1227 .75 |
|
Si9 0 .6667 .2893 .75 |
|
Si10 .3333 .6667 -.044 .75 |
|
Si11 .3333 .3333 .1227 .75 |
|
Si12 .1667 .1667 .2893 .75 |
|
Al1 .3333 .3333 .0440 .25 |
|
Al2 0 .6667 .2107 .25 |
|
Al3 0 .3333 .3773 .25 |
|
Al4 .1667 .8333 .0440 .25 |
|
Al5 .1667 .1667 .2107 .25 |
|
Al6 .3333 .3333 .3773 .25 |
|
Al7 0 .6667 -.044 .25 |
|
Al8 .1667 .8333 .1227 .25 |
|
Al9 0 .6667 .2893 .25 |
|
Al10 .3333 .6667 -.044 .25 |
|
Al11 .3333 .3333 .1227 .25 |
|
Al12 .1667 .1667 .2893 .25 |
|
O1 .25 .0833 .0530 |
|
O2 .0833 .4167 .2197 |
|
O3 .1667 .3333 .3863 |
|
O4 .25 .5833 .0530 |
|
O5 .3333 .1667 .2197 |
|
O6 .4167 .0833 .3863 |
|
O7 .5 .3333 .0530 |
|
O8 .0833 .5833 .2197 |
|
O9 .4167 .5833 .3863 |
|
O10 .3333 .3333 .0170 |
|
O11 0 .6667 .1837 |
|
O12 0 .3333 .3503 |
|
O13 .1667 .8333 .0170 |
|
O14 .1667 .1667 .1837 |
|
O15 .3333 .3333 .3503 |
|
O16 0 .6667 -.017 |
|
O17 .1667 .8333 .1497 |
|
O18 0 .6667 .3163 |
|
O19 .3333 .6667 -.017 |
|
O20 .3333 .3333 .1497 |
|
O21 .1667 .1667 .3163 |
|
O22 .1667 .6667 -.053 |
|
O23 0 .8333 .1137 |
|
O24 .0833 .4167 .2803 |
|
O25 .4167 .4167 -.053 |
|
O26 .25 .0833 .1137 |
|
O27 .0833 .5833 .2803 |
|
O28 .4167 .5833 -.053 |
|
O29 .25 .5833 .1137 |
|
O30 .3333 .1667 .2803 |
|
OH1 0 .3333 .0170 .50 |
|
OH2 .3333 .6667 .1837 .50 |
|
OH3 .1667 .8333 .3503 .50 |
|
OH4 .1667 .1667 -.017 .50 |
|
OH5 0 .3333 .1497 .50 |
|
OH6 .3333 .6667 .3163 .50 |
|
F1 0 .3333 .0170 .50 |
|
F2 .3333 .6667 .1837 .50 |
|
F3 .1667 .8333 .3503 .50 |
|
F4 .1667 .1667 -.017 .50 |
|
F5 0 .3333 .1497 .50 |
|
F6 .3333 .6667 .3163 .50 |
|
|
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|
| |
|
Biotite |
|
Hendricks S B, Jefferson M E |
|
American Mineralogist 24 (1939) 729-771 |
|
Polymorphism of the micas with optical measurements |
|
5.3 5.3 60.0 90 90 120 P-1 |
|
atom x y z occ |
|
K1 0 .1667 .0825 |
|
K2 .3333 .1667 .2492 |
|
K3 .3333 .5 .4158 |
|
Mg1 .3333 .1667 0 |
|
Mg2 0 .5 0 |
|
Mg3 .3333 .1667 .5 |
|
Mg4 0 .5 .5 |
|
Mg5 0 .8333 .1667 |
|
Mg6 .6667 .1667 .1667 |
|
Mg7 .3333 .5 .1837 |
|
Mg8 0 .1667 .5 |
|
Mg9 .3333 .8333 .3333 |
|
Mg10 .6667 .5 .3503 |
|
Si1 .3333 .8333 .0440 .75 |
|
Si2 .6667 .5 .0440 .75 |
|
Si3 0 .1667 .5440 .75 |
|
Si4 .3333 .8333 .5440 .75 |
|
Si5 .6667 .8333 .2107 .75 |
|
Si6 0 .5 .2107 .75 |
|
Si7 .6667 .5 .1227 .75 |
|
Si8 .3333 .8333 .1227 .75 |
|
Si9 0 .8333 .3773 .75 |
|
Si10 .6667 .1667 .3773 .75 |
|
Si11 0 .5 .2893 .75 |
|
Si12 .6667 .8333 .2893 .75 |
|
Al1 .3333 .8333 .0440 .25 |
|
Al2 .6667 .5 .0440 .25 |
|
Al3 0 .1667 .5440 .25 |
|
Al4 .3333 .8333 .5440 .25 |
|
Al5 .6667 .8333 .2107 .25 |
|
Al6 0 .5 .2107 .25 |
|
Al7 .6667 .5 .1227 .25 |
|
Al8 .3333 .8333 .1227 .25 |
|
Al9 0 .8333 .3773 .25 |
|
Al10 .6667 .1667 .3773 .25 |
|
Al11 0 .5 .2893 .25 |
|
Al12 .6667 .8333 .2893 .25 |
|
O1 .3333 .8333 .0170 |
|
O2 .6667 .5 .0170 |
|
O3 0 .6667 .0530 |
|
O4 .5 .6667 .0530 |
|
O5 .5 .1667 .0530 |
|
O6 0 .1667 .5170 |
|
O7 .3333 .8333 .5170 |
|
O8 .1667 0 .5530 |
|
O9 .6667 0 .5530 |
|
O10 .1667 .5 .5530 |
|
O11 .6667 .8333 .1837 |
|
O12 0 .5 .1837 |
|
O13 .6667 .5 .1497 |
|
O14 .3333 .8333 .1497 |
|
O15 .8333 .6667 .2197 |
|
O16 .8333 .1667 .2197 |
|
O17 .3333 .6667 .2197 |
|
O18 0 .6667 .1137 |
|
O19 .5 .6667 .1137 |
|
O20 .5 .1667 .1137 |
|
O21 0 .8333 .3503 |
|
O22 .6667 .1667 .3503 |
|
O23 0 .5 .3163 |
|
O24 .6667 .8333 .3163 |
|
O25 .8333 0 .3863 |
|
O26 .3333 0 .3863 |
|
O27 .8333 .5 .3863 |
|
O28 .8333 .1667 .2803 |
|
O29 .8333 .6667 .2803 |
|
O30 .3333 .6667 .2803 |
|
OH1 0 .1667 .0170 .50 |
|
OH2 .6667 .5 .5170 .50 |
|
OH3 .3333 .1667 .1837 .50 |
|
OH4 0 .1667 .1497 .50 |
|
OH5 .3333 .5 .3503 .50 |
|
OH6 .3333 .1667 .3163 .50 |
|
F1 0 .1667 .0170 .50 |
|
F2 .6667 .5 .5170 .50 |
|
F3 .3333 .1667 .1837 .50 |
|
F4 0 .1667 .1497 .50 |
|
F5 .3333 .5 .3503 .50 |
|
F6 .3333 .1667 .3163 .50 |
|
|
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|
| |
|
Dravite |
|
Hamburger G E, Buerger M J |
|
American Mineralogist 33 (1948) 532-540 |
|
The structure of tourmaline |
|
15.951 15.951 7.24 90 90 120 R3m |
|
atom x y z |
|
Na 0 0 .770 |
|
Mg .133 .0665 .255 |
|
B .117 .2340 0 |
|
Al .050 .3670 .825 |
|
Si .192 .1920 .624 |
|
OH1 0 0 .403 |
|
O2 .058 .1160 0 |
|
OH3 .233 .1165 .032 |
|
O4 .142 .0710 .624 |
|
O5 .102 .2040 .742 |
|
O6 .200 .2000 .403 |
|
O7 .279 .2460 .758 |
|
O8 .058 .2920 0 |
|
|
| Download AMC data (View Text File)
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|
| |
|
Melilite |
| |
Smith J V |
|
American Mineralogist 38 (1953) 643-661 |
|
Reexamination of the crystal structure of melilite |
|
7.789 7.789 5.018 90 90 90 P-42_1m |
|
atom x y z occ |
|
Ca .3355 .1645 .5073 .85 |
|
Na .3355 .1645 .5073 .10 |
|
K .3355 .1645 .5073 .05 |
|
Si .1396 .3604 .9412 |
|
Mg 0 0 0 .50 |
|
Al 0 0 0 .40 |
|
O1 .5 0 .1804 |
|
O2 .1450 .3550 .2583 |
|
O3 .0820 .1820 .7909 |
|
|
| Download AMC data (View Text File)
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|
| |
|
Vermiculite |
|
Mathieson A M, Walker G F |
|
American Mineralogist 39 (1954) 231-255 |
|
Crystal structure of magnesium-vermiculite |
|
5.33 9.18 28.90 90 97 90 Cc |
|
atom x y z occ |
|
Mg1 0 0 0 .393 |
|
Fe1 0 0 0 .080 |
|
Al1 0 0 0 .027 |
|
Mg2 0 .3330 0 .393 |
|
Fe2 0 .3330 0 .080 |
|
Al2 0 .3330 0 .027 |
|
Mg3 0 .6670 0 .393 |
|
Fe3 0 .6670 0 .080 |
|
Al3 0 .6670 0 .027 |
|
Si1 .397 0 .096 .680 |
|
Al4 .397 0 .096 .320 |
|
Si2 .397 .3330 .097 .680 |
|
Al5 .397 .3330 .097 .320 |
|
Mg4 .5 0 .25 .053 |
|
Mg5 .5 .3330 .25 .053 |
|
Mg6 .5 .6670 .25 .053 |
|
O1 .358 0 .037 |
|
O2 .358 .3330 .037 |
|
O3 .358 .6670 .037 |
|
O4 .147 .4040 .114 |
|
O5 .147 .9290 .114 |
|
O6 .434 .1670 .114 |
|
OH7 .160 -.019 .213 |
|
OH8 .160 .3520 .213 |
|
OH9 .105 .6670 .213 |
|
|
| Download AMC data (View Text File)
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|
| |
|
Phlogopite |
|
Pabst A |
|
American Mineralogist 40 (1955) 967-974 |
|
Redescription of the single layer structure of the micas |
|
5.32 9.21 10.16 90 100.03 90 C2/m |
|
atom x y z occ |
|
K 0 .5 0 |
|
Mg1 0 0 .5 |
|
Mg2 0 .33 .5 |
|
Si .575 .33 .22 .75 |
|
Al .575 .33 .22 .25 |
|
O1 .055 0 .16 |
|
O2 .805 .25 .16 |
|
O3 .630 .33 .38 |
|
OH .630 0 .38 |
|
|
| Download AMC data (View Text File)
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|
| |
|
Osumilite |
|
Miyashiro A |
|
American Mineralogist 41 (1956) 104-116 |
|
Osumilite, a new silicate mineral, and its crystal structure |
|
10.17 10.17 14.34 90 90 120 P6/mcc |
|
atom x y z occ |
|
K 0 0 .25 .32 |
|
Na 0 0 .25 .35 |
|
Ca 0 0 .25 .12 |
|
Mg 1/3 2/3 .25 .74 |
|
Fe1 1/3 2/3 .25 .26 |
|
Al .5 0 .25 .65 |
|
Fe2 .5 0 .25 .35 |
|
Si .100 .350 .11 .75 |
|
Al .100 .350 .11 .25 |
|
O1 .130 .420 0 |
|
O2 .210 .290 .12 |
|
O3 .130 .470 .17 |
|
H2O 0 0 0 |
|
|
| Download AMC data (View Text File)
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|
| |
|
Perrierite-(Ce) |
|
Gottardi G |
|
American Mineralogist 45 (1960) 1-14 |
|
The crystal structure of perrierite |
|
13.61 5.62 11.63 90 113.47 90 C2/m |
|
atom x y z occ Biso |
|
Si1 .4085 0 .734 .96 .65 |
|
Al1 .4085 0 .734 .04 .65 |
|
Si2 .1615 0 .546 .96 .65 |
|
Al2 .1615 0 .546 .04 .65 |
|
Ti 0 .25 0 .65 |
|
Ti .27 0 0 .74 .65 |
|
Fe .27 0 0 .12 .65 |
|
Mg .27 0 0 .12 .65 |
|
Fe 0 .5 .5 .63 .65 |
|
Ca 0 .5 .5 .34 .65 |
|
Ce1 .238 0 .266 .578 .65 |
|
La1 .238 0 .266 .125 .65 |
|
Y1 .238 0 .266 .040 .65 |
|
Th1 .238 0 .266 .048 .65 |
|
Ca1 .238 0 .266 .133 .65 |
|
Na1 .238 0 .266 .078 .65 |
|
Ce2 .047 0 .742 .578 .65 |
|
La2 .047 0 .742 .125 .65 |
|
Y2 .047 0 .742 .040 .65 |
|
Th2 .047 0 .742 .048 .65 |
|
Ca2 .047 0 .742 .133 .65 |
|
Na2 .047 0 .742 .078 .65 |
|
O1 .085 .25 .194 .65 |
|
O2 .291 .25 .123 .65 |
|
O3 .3745 .25 .400 .65 |
|
O4 .103 0 .997 .65 |
|
O5 .397 0 .003 .65 |
|
O6 .492 0 .660 .65 |
|
O7 .286 0 .657 .65 |
|
O8 .1385 0 .399 .65 |
|
|
| Download AMC data (View Text File)
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|
| |
|
Phlogopite |
|
Steinfink H |
|
American Mineralogist 47 (1962) 886-889 |
|
Crystal structure of a trioctahedral mica: Phlogopite |
|
5.36 9.29 10.41 90 100.0 90 C2/m |
|
atom x y z occ Biso |
|
K 0 0 0 .90 2.22 |
|
Mn 0 0 0 .10 2.22 |
|
Mg1 0 .5 .5 1.39 |
|
Mg2 0 .8333 .5 1.39 |
|
Si .5766 .1679 .2261 .75 2.42 |
|
Fe .5766 .1679 .2261 .25 2.73 |
|
O1 .8338 .2229 .1692 2.79 |
|
O2 .6273 .1682 .3900 2.79 |
|
O3 .4963 0 .1700 2.79 |
|
OH4 .1354 0 .3955 2.79 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Clinochlore |
|
Brown B E, Bailey S W |
|
American Mineralogist 48 (1963) 42-61 |
|
Chlorite polytypism: II. Crystal structure of a one-layer Cr-chlorite |
|
Note: variety called kammererite |
|
5.338 9.247 14.435 90.0 97.08 90.0 C-1 |
|
atom x y z occ |
|
Mg1 0 0 0 |
|
Mg2 -.001 .333 .002 |
|
Mg3 .003 .166 .504 |
|
Mg4 0 .5 .5 .1 |
|
Al4 0 .5 .5 .2 |
|
Cr4 0 .5 .5 .7 |
|
Si1 .400 .001 .191 .6 |
|
Al1 .400 .001 .191 .4 |
|
Si2 .894 .167 .191 .9 |
|
Al2 .894 .167 .191 .1 |
|
O1 .360 -.004 .075 |
|
O2 .860 .171 .076 |
|
OH1 .381 .333 .074 |
|
O3 .133 .065 .232 |
|
O4 .645 .100 .232 |
|
O5 .931 .328 .234 |
|
OH2 .154 -.002 .432 |
|
OH3 .129 .339 .428 |
|
OH4 .653 .164 .428 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Vermiculite |
|
Haase D J, Weiss E J, Steinfink H |
|
American Mineralogist 48 (1963) 261-270 |
|
The crystal structure of a hexamethylene-diamine-vermiculite complex |
|
5.33 9.18 17.12 90 97.0 90 C2 |
|
atom x y z |
|
Mg1 0 0 0 |
|
Mg2 0 .333 0 |
|
Mg3 0 .667 0 |
|
Si1 .3967 .9920 .1607 |
|
Si2 .3967 .3330 .1607 |
|
Ob .3579 .9920 .0624 |
|
Ob .3579 .3480 .0624 |
|
Ob .3579 .6617 .0624 |
|
O1 .4322 .1775 .1775 |
|
O2 .1482 .4040 .1960 |
|
O3 .1482 .9290 .1960 |
|
N1 .3200 .1600 .3300 |
|
C1 .1500 .1875 .3925 |
|
C2 .1300 .3475 .4035 |
|
C3 -.0400 .3750 .4690 |
|
C4 -.0600 .5350 .4800 |
|
C5 -.2300 .5625 .5455 |
|
C6 .75 .7225 .5565 |
|
N2 -.4200 .75 .6190 |
|
|
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|
| |
|
Greenalite |
|
Shirozu H, Bailey S W |
|
American Mineralogist 50 (1965) 868-885 |
|
Chlorite polytypism: III. Crystal structure of an orthohexagonal iron chlorite |
|
5.390 9.336 14.166 90 90.0 90 C2/m |
|
atom x y z occ Biso B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Fe1 0 0 0 .67 .0074 .0035 .0029 -.0020 -.0008 .0002 |
|
Mg1 0 0 0 .165 .0074 .0035 .0029 -.0020 -.0008 .0002 |
|
Al1 0 0 0 .165 .0074 .0035 .0029 -.0020 -.0008 .0002 |
|
Fe2 0 1/3 0 .67 .0074 .0035 .0029 -.0020 -.0008 .0002 |
|
Mg2 0 1/3 0 .165 .0074 .0035 .0029 -.0020 -.0008 .0002 |
|
Al2 0 1/3 0 .165 .0074 .0035 .0029 -.0020 -.0008 .0002 |
|
Fe3 0 0 1/2 .47 .0082 .0027 .0029 -.0018 -.0010 -.0001 |
|
Mg3 0 0 1/2 .265 .0082 .0027 .0029 -.0018 -.0010 -.0001 |
|
Al3 0 0 1/2 .265 .0082 .0027 .0029 -.0018 -.0010 -.0001 |
|
Fe4 0 1/3 1/2 .47 .0082 .0027 .0029 -.0018 -.0010 -.0001 |
|
Mg4 0 1/3 1/2 .265 .0082 .0027 .0029 -.0018 -.0010 -.0001 |
|
Al4 0 1/3 1/2 .265 .0082 .0027 .0029 -.0018 -.0010 -.0001 |
|
Si .3328 1/3 .1949 .67 1.42 |
|
Al .3328 1/3 .1949 .33 1.42 |
|
O1 .3349 1/3 .0770 1.89 |
|
OH1 .3349 0 .0770 1.89 |
|
O2 .094 .236 .236 2.13 |
|
O3 .310 1/2 .236 1.51 |
|
OH2 .1656 1/6 .4303 2.58 |
|
OH3 .1656 1/2 .4303 2.58 |
|
|
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|
| |
|
Pyrope |
|
Gibbs G V, Smith J V |
|
American Mineralogist 50 (1965) 2023-2039 |
|
Refinement of the crystal structure of synthetic pyrope |
|
refinement D, note that temperature factors reported for Si were labelled |
|
incorrectly in the paper |
|
11.459 11.459 11.459 90 90 90 Ia-3d |
|
atom x y z B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Al 0 0 0 .00060 .00060 .00060 .00004 .00004 .00004 |
|
Mg 1/8 0 1/4 .00102 .00167 .00167 0 0 .00041 |
|
Si 3/8 0 1/4 .00056 .00046 .00046 0 0 0 |
|
O .03284 .05014 .65330 .00099 .00103 .00078 .00013 -.00014 -.00009 |
|
|
| Download AMC data (View Text File)
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|
| |
|
Cummingtonite |
|
Fischer K F |
|
American Mineralogist 51 (1966) 814-818 |
|
A further refinement of the crystal structure of cummingtonite |
|
(Mg,Fe)7(Si4O11)2(OH)2 |
|
9.51 18.19 5.33 90 101.9 90 C2/m |
|
atom x y z occ Biso |
|
Si1 .2874 .0842 .2746 .36 |
|
Si2 .2977 .1688 .7817 .43 |
|
Mg1 0 .0872 1/2 .84 .38 |
|
Fe1 0 .0872 1/2 .16 .38 |
|
Mg2 0 .1773 0 .95 .36 |
|
Fe2 0 .1773 0 .05 .36 |
|
Mg3 0 0 0 .84 .30 |
|
Fe3 0 0 0 .16 .30 |
|
Mg4 0 .2597 1/2 .13 .79 |
|
Fe4 0 .2597 1/2 .87 .79 |
|
O1 .1135 .0874 .2087 .56 |
|
O2 .1232 .1721 .7193 .67 |
|
O3 .1134 0 .7067 .81 |
|
O4 .3798 .2460 .7716 .89 |
|
O5 .3514 .1310 .0659 .89 |
|
O6 .3488 .1185 .5597 1.01 |
|
O7 .3417 0 .2719 .88 |
|
|
| Download AMC data (View Text File)
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|
| |
|
Mizzonite |
| |
Papike J J, Stephenson N C |
|
American Mineralogist 51 (1966) 1014-1027 |
|
The crystal structure of mizzonite, a calcium- and carbonate-rich scapolite |
|
12.169 12.169 7.569 90 90 90 I4/m |
|
atom x y z occ Biso |
|
Ca .1428 .2170 0 .67 1.13 |
|
Na .1428 .2170 0 .19 1.13 |
|
K .1428 .2170 0 .11 1.13 |
|
Mg .1428 .2170 0 .03 1.13 |
|
Si1 .3391 .4084 0 .71 -.08 |
|
Al1 .3391 .4084 0 .29 -.08 |
|
Si2 .3393 .0866 .2069 .48 .03 |
|
Al2 .3393 .0866 .2069 .52 .03 |
|
O1 .4581 .3480 0 .58 |
|
O2 .3120 .1280 0 .87 |
|
O3 .0510 .3489 .2081 .84 |
|
O4 .2332 .1354 .3263 .79 |
|
CO3 0 0 0 .83 1.80 |
|
SO4 0 0 0 .15 1.80 |
|
Cl 0 0 0 .02 1.80 |
|
|
| Download AMC data (View Text File)
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|
| |
|
Cordierite |
|
Gibbs G V |
|
American Mineralogist 51 (1966) 1068-1087 |
|
The polymorphism of cordierite I: The crystal structure of low cordierite |
|
17.083 9.738 9.335 90 90 90 Cccm |
|
atom x y z occ Biso |
|
Al1 1/4 1/4 1/4 .22 |
|
Si2 0 1/2 1/4 .92 .20 |
|
Al2 0 1/2 1/4 .08 .20 |
|
Si3 .1923 .0781 0 .26 |
|
Si4 .1351 -.2372 0 .23 |
|
Al5 .0506 .3084 0 .96 .25 |
|
Si5 .0506 .3084 0 .04 .25 |
|
Mg .3374 0 1/4 .77 .23 |
|
Fe .3374 0 1/4 .23 .23 |
|
O1 .2466 -.1040 .3591 .27 |
|
O2 .0616 -.4167 .3494 .24 |
|
O3 -.1730 -.3091 .3583 .31 |
|
O4 .0434 -.2453 0 .25 |
|
O5 .1224 .1848 0 .65 |
|
O6 .1639 -.0788 0 .54 |
|
Wat 0 0 1/4 .48 7.13 |
|
Li 0 0 1/4 .12 7.13 |
|
Na 0 0 1/4 .10 7.13 |
|
Ca 0 0 1/4 .03 7.13 |
|
K 0 0 1/4 .02 7.13 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Vermiculite |
|
Shirozu H, Bailey S W |
|
American Mineralogist 51 (1966) 1124-1143 |
|
Crystal structure of a two-layer Mg-vermiculite |
|
5.349 9.255 28.89 90 97.12 90 C2/c |
|
atom x y z occ Biso B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Mg1 0 .1638 .25 .96 |
|
Mg2 0 .4997 .25 .82 |
|
Mg3 0 .8332 .25 .86 |
|
Mg4 0 0 0 .41 2.30 |
|
Si1 .1042 .9997 .1545 .715 1.23 |
|
Al1 .1042 .9997 .1545 .285 1.23 |
|
Si2 .1026 .6647 .1547 .715 .83 |
|
Al2 .1026 .6647 .1547 .285 .83 |
|
O1 .1424 .0039 .2132 .83 |
|
O2 .1410 .6683 .2113 1.05 |
|
O3 .3579 .0697 .1338 2.09 |
|
O4 .3529 .5964 .1346 2.01 |
|
O5 .5593 .3316 .1339 1.94 |
|
OH .1420 .3380 .2129 1.21 |
|
Wat1 .3363 .9736 .0397 .62 .0601 .0242 .0006 -.0024 .0036 -.0036 |
|
Wat2 .3515 .3274 .0412 .62 .0768 .0226 .0007 -.0187 .0011 -.0037 |
|
Wat3 .3832 .6520 .0414 .62 .0686 .0276 .0006 -.0181 .0067 -.0034 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Clinopyroxene |
| |
Peacor D R |
|
American Mineralogist 52 (1967) 31-41 |
|
Refinement of the crystal structure of a pyroxene of formula M1M2(Si1.5Al0.5)O6 |
|
9.794 8.906 5.319 90 105.90 90 C2/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 0 .0932 .75 .57 .0018 .0010 .0048 0 -.0008 0 |
|
Fe1 0 .0932 .75 .22 .0018 .0010 .0048 0 -.0008 0 |
|
Al1 0 .0932 .75 .14 .0018 .0010 .0048 0 -.0008 0 |
|
Ti1 0 .0932 .75 .07 .0018 .0010 .0048 0 -.0008 0 |
|
Ca2 0 .6957 .75 .98 .0024 .0012 .0059 0 -.0004 0 |
|
Mn2 0 .6957 .75 .01 .0024 .0012 .0059 0 -.0004 0 |
|
Na2 0 .6957 .75 .01 .0024 .0012 .0059 0 -.0004 0 |
|
Si .2129 .4072 .7728 .75 .0005 .0006 .0031 .0000 -.0001 .0000 |
|
Al .2129 .4072 .7728 .25 .0005 .0006 .0031 .0000 -.0001 .0000 |
|
O1 .3870 .4122 .8623 .0010 .0010 .0046 -.0004 -.0003 .0005 |
|
O2 .1379 .2454 .6811 .0018 .0017 .0081 -.0007 -.0013 .0011 |
|
O3 .1482 .4811 .0083 .0008 .0019 .0074 -.0003 -.0004 .0007 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Sudoite |
|
Eggleton R A, Bailey S W |
|
American Mineralogist 52 (1967) 673-689 |
|
Structural aspects of dioctahedral chlorite |
|
5.237 9.070 14.285 90 97.03 90 C2/m |
|
atom x y z occ |
|
Si .2312 .1667 .1909 .83 |
|
Al .2312 .1667 .1909 .17 |
|
Al2 0 .3333 0 |
|
Mg3 0 .1667 .5 .77 |
|
Al3 0 .1667 .5 .23 |
|
Mg4 0 .5 .5 .77 |
|
Al4 0 .5 .5 .23 |
|
O1 .1900 .1667 .0720 |
|
O2 .1943 0 .2368 |
|
O3 .5066 .2335 .2332 |
|
OH1 .1900 .5 .0720 |
|
OH2 .1421 0 .4243 |
|
OH3 .1421 .3333 .4243 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Chlorite |
| |
Lister J S, Bailey S W |
|
American Mineralogist 52 (1967) 1614-1631 |
|
Chlorite polytypism: IV. Regular two-layer structures |
|
refined structure |
|
5.335 9.240 28.735 90 90 90 C1 |
|
atom x y z |
|
Mg1 0 0 0 |
|
Mg2 .007 .329 .002 |
|
Mg3 .987 .660 .996 |
|
Mg4 .164 .170 .25 |
|
Mg5 .180 .502 .25 |
|
Mg6 .176 .832 .25 |
|
Mg7 .021 .992 .498 |
|
Mg8 .984 .329 .496 |
|
Mg9 .015 .656 .497 |
|
Mg10 .338 .002 .750 |
|
Mg11 .345 .335 .750 |
|
Mg12 .348 .668 .750 |
|
Si1 .336 .338 .152 |
|
Si2 .339 .672 .154 |
|
Si3 .004 .001 .348 |
|
Si4 .006 .671 .344 |
|
Si5 .170 .167 .656 |
|
Si6 .170 .837 .653 |
|
Si7 .992 .005 .844 |
|
Si8 .992 .671 .845 |
|
O1 .098 .760 .132 |
|
O2 .590 .730 .138 |
|
O3 .322 .512 .138 |
|
O4 .333 .333 .214 |
|
O5 .333 .667 .214 |
|
O6 .215 .570 .371 |
|
O7 .739 .620 .358 |
|
O8 .514 .316 .369 |
|
O9 0 0 .286 |
|
O10 0 .667 .286 |
|
O11 .410 .732 .640 |
|
O12 .914 .758 .634 |
|
O13 .678 .508 .640 |
|
O14 .167 .167 .714 |
|
O15 .167 .833 .714 |
|
O16 .278 .621 .859 |
|
O17 .778 .571 .872 |
|
O18 .450 .328 .867 |
|
O19 0 0 .786 |
|
O20 0 .667 .786 |
|
OH1 .386 .002 .967 |
|
OH2 .366 .347 .967 |
|
OH3 .378 .667 .967 |
|
OH4 .172 .155 .034 |
|
OH5 .156 .504 .034 |
|
OH6 .154 .826 .034 |
|
OH7 .333 0 .214 |
|
OH8 0 .333 .286 |
|
OH9 .168 .167 .467 |
|
OH10 .140 .505 .467 |
|
OH11 .166 .843 .467 |
|
OH12 .363 .002 .534 |
|
OH13 .371 .327 .534 |
|
OH14 .384 .648 .534 |
|
OH15 .167 .5 .714 |
|
OH16 0 .333 .786 |
|
|
| Download AMC data (View Text File)
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|
| |
|
Forsterite |
|
Birle J D, Gibbs G V, Moore P B, Smith J V |
|
American Mineralogist 53 (1968) 807-824 |
|
Crystal structures of natural olivines |
|
4.762 10.225 5.994 90 90 90 Pbnm |
|
atom x y z occ Biso |
|
Mg1 0 0 0 .9 .33 |
|
Fe1 0 0 0 .1 .33 |
|
Mg2 .98975 .27743 .25 .9 .36 |
|
Fe2 .98975 .27743 .25 .1 .36 |
|
Si .42693 .09434 .25 .20 |
|
O1 .76580 .09186 .25 .35 |
|
O2 .22012 .44779 .25 .42 |
|
O3 .27810 .16346 .03431 .41 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Forsterite |
|
Birle J D, Gibbs G V, Moore P B, Smith J V |
|
American Mineralogist 53 (1968) 807-824 |
|
Crystal structures of natural olivines |
|
Note: variety hyalosiderite |
|
4.785 10.325 6.038 90 90 90 Pbnm |
|
atom x y z occ Biso |
|
Mg1 0 0 0 .535 .32 |
|
Fe1 0 0 0 .456 .32 |
|
Mn1 0 0 0 .006 .32 |
|
Ca1 0 0 0 .002 .32 |
|
Mg2 .98598 .27880 .25 .535 .37 |
|
Fe2 .98598 .27880 .25 .456 .37 |
|
Mn2 .98598 .27880 .25 .006 .37 |
|
Ca2 .98598 .27880 .25 .002 .37 |
|
Si .42843 .09587 .25 .19 |
|
O1 .76566 .09430 .25 .40 |
|
O2 .21642 .45084 .25 .56 |
|
O3 .28264 .16370 .03435 .50 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Fayalite |
|
Birle J D, Gibbs G V, Moore P B, Smith J V |
|
American Mineralogist 53 (1968) 807-824 |
|
Crystal structures of natural olivines |
|
4.816 10.469 6.099 90 90 90 Pbnm |
|
atom x y z occ Biso |
|
Fe1 0 0 0 .922 .41 |
|
Mg1 0 0 0 .039 .41 |
|
Mn1 0 0 0 .037 .41 |
|
Ca1 0 0 0 .002 .41 |
|
Fe2 .98608 .28004 .25 .922 .36 |
|
Mg2 .98608 .28004 .25 .039 .36 |
|
Mn2 .98608 .28004 .25 .037 .36 |
|
Ca2 .98608 .28004 .25 .002 .36 |
|
Si .43070 .09723 .25 .27 |
|
O1 .76683 .09197 .25 .43 |
|
O2 .21027 .45308 .25 .48 |
|
O3 .28806 .16532 .03626 .52 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Fayalite |
|
Birle J D, Gibbs G V, Moore P B, Smith J V |
|
American Mineralogist 53 (1968) 807-824 |
|
Crystal structures of natural olivines |
|
Note: variety hortonolite |
|
4.787 10.341 6.044 90 90 90 Pbnm |
|
atom x y z occ Biso |
|
Mg1 0 0 0 .49 .36 |
|
Fe1 0 0 0 .49 .36 |
|
Mn1 0 0 0 .01 .36 |
|
Ca1 0 0 0 .01 .36 |
|
Mg2 .98678 .27915 .25 .49 .47 |
|
Fe2 .98678 .27915 .25 .49 .47 |
|
Mn2 .98678 .27915 .25 .01 .47 |
|
Ca2 .98678 .27915 .25 .01 .47 |
|
Si .42870 .09576 .25 .18 |
|
O1 .76844 .09173 .25 .28 |
|
O2 .21419 .44958 .25 .18 |
|
O3 .28401 .16395 .03442 .37 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Omphacite |
|
Clark J R, Papike J J |
|
American Mineralogist 53 (1968) 840-868 |
|
Crystal-chemical characterization of omphacites |
|
9.596 8.771 5.265 90 106.93 90 P2 |
|
atom x y z occ Biso |
|
Si1A .2890 .0972 .9774 .17 |
|
Si2A .2881 .9135 .4820 .17 |
|
Si1C .2137 .5880 .0196 .17 |
|
Si2C .2103 .4027 .5232 .17 |
|
Mg1 0 .9122 0 .81 .2 |
|
Fe1 0 .9122 0 .19 .2 |
|
Al11 0 .1002 .5 .95 .3 |
|
Fe11 0 .1002 .5 .05 .3 |
|
Al1H .5 .4045 0 .82 .3 |
|
Fe1H .5 .4045 0 .18 .3 |
|
Mg11H .5 .5957 .5 .80 .2 |
|
Fe11H .5 .5957 .5 .20 .2 |
|
Na2 0 .3036 0 .64 .8 |
|
Ca2 0 .3036 0 .36 .8 |
|
Na21 0 .7017 .5 .36 .7 |
|
Ca21 0 .7017 .5 .64 .7 |
|
Na2H .5 .8009 0 .03 .8 |
|
Ca2H .5 .8009 0 .97 .8 |
|
Na21H .5 .1996 .5 .64 .8 |
|
Ca21H .5 .1996 .5 .36 .8 |
|
O11A .112 .088 .864 .4 |
|
O12A .110 .922 .405 .4 |
|
O11C .386 .567 .103 .4 |
|
O12C .385 .411 .620 .4 |
|
O21A .364 .263 .066 .4 |
|
O22A .347 .747 .551 .4 |
|
O21C .133 .749 .939 .4 |
|
O22C .135 .244 .446 .4 |
|
O31A .360 .022 .757 .4 |
|
O32A .350 .994 .252 .4 |
|
O31C .154 .515 .255 .4 |
|
O32C .147 .489 .750 .4 |
|
|
| Download AMC data (View Text File)
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|
| |
|
Staurolite |
|
Smith J V |
|
American Mineralogist 53 (1968) 1139-1155 |
|
The crystal structure of staurolite |
|
7.8713 16.6204 5.6560 90 90.0 90 C2/m |
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atom x y z occ Biso |
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Fe .39281 0 .24815 .586 1.01 |
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Al .39281 0 .24815 .293 1.01 |
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Ti .39281 0 .24815 .037 1.01 |
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Si .13414 .16612 .24902 .928 .25 |
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Al .13414 .16612 .24902 .063 .25 |
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Al1A .5 .17511 0 .926 .29 |
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Mg1A .5 .17511 0 .049 .29 |
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Al1B .5 .17477 .5 .929 .31 |
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Mg1B .5 .17477 .5 .049 .31 |
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Al2 .26356 .41042 .25122 .933 .36 |
|
Mg2 .26356 .41042 .25122 .049 .36 |
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Al3A 0 0 0 .278 .43 |
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Fe3A 0 0 0 .137 .43 |
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Al3B 0 0 .5 .189 .41 |
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Fe3B 0 0 .5 .093 .41 |
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Fe1 .5 0 0 .054 .40 |
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Mn1 .5 0 0 .026 .40 |
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Fe2 .5 0 .5 .026 .40 |
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Mn2 .5 0 .5 .012 .40 |
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O1A .23274 0 .96313 .68 |
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O1B .23438 0 .53428 .69 |
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O2A .25569 .16153 .01527 .49 |
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O2B .25519 .16127 .48391 .49 |
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O3 .00143 .08917 .24702 .59 |
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O4 .02156 .24925 .24925 .45 |
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O5 .52741 .10004 .24944 .42 |
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Glaucophane |
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Papike J J, Clark J R |
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American Mineralogist 53 (1968) 1156-1173 |
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The crystal structure and cation distribution of glaucophane |
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9.541 17.740 5.295 90 103.67 90 C2/m |
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atom x y z occ Biso |
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Mg1 0 .0908 .5 .84 .38 |
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Fe1 0 .0908 .5 .16 .38 |
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Al2 0 .1807 0 .91 .26 |
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Fe2 0 .1807 0 .09 .26 |
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Mg3 0 0 0 .71 .24 |
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Fe3 0 0 0 .29 .24 |
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Na4 0 .2772 .5 .98 .80 |
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Ca4 0 .2772 .5 .02 .80 |
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Si1 .2831 .0871 .2931 .31 |
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Si2 .2920 .1730 .8087 .29 |
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O1 .1092 .0927 .2037 .50 |
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O2 .1177 .1714 .7480 .50 |
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OH3 .1126 0 .7088 .65 |
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O4 .3679 .2529 .8058 .61 |
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O5 .3548 .1318 .0893 .64 |
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O6 .3407 .1224 .5814 .68 |
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O7 .3317 0 .3018 .66 |
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Sapphirine |
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Moore P B |
|
American Mineralogist 54 (1969) 31-49 |
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The crystal structure of sapphirine |
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11.266 14.401 9.929 90 125.46 90 P2_1/a |
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atom x y z occ Biso |
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Al1 .0078 .1584 .1375 .27 |
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Al2 -.0089 .1560 .6136 .40 |
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Al3 -.0043 .0567 .3726 .50 .20 |
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Mg3 -.0043 .0567 .3726 .50 .20 |
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Mg4 -.0013 .0567 .8728 .38 |
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Mg5 .0081 .3667 .1425 .31 |
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Mg6 -.0084 .3649 .6079 .26 |
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Al7 0 .2569 .8754 .33 |
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Al8 .2510 .2496 .8755 .33 |
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Al1 .1963 .5559 .2442 .42 |
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Si2 .2018 .5536 .7552 .75 .44 |
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Al2 .2018 .5536 .7552 .25 .44 |
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Al3 .2026 .4502 .5072 .50 .20 |
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Si3 .2026 .4502 .5072 .50 .20 |
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Al4 .1993 .4420 .0051 .75 .19 |
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Si4 .1993 .4420 .0051 .25 .19 |
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Al5 .1878 .7552 .7553 .21 |
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Al6 .1872 .2458 .5041 .20 |
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O1 .1205 .2556 .1174 .26 |
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O2 .1281 .2524 .6315 .54 |
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O3 .1170 .0555 .1244 .39 |
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O4 .1091 .0533 .6176 .54 |
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O5 .1146 .1547 .3658 .49 |
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O6 .1052 .1667 .8467 .58 |
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O7 .1124 -.0540 .3754 .72 |
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O8 .1114 -.0611 .8692 .55 |
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O9 .3726 .2503 .1123 .35 |
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O10 .3771 .2472 .6261 .64 |
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O11 .3596 .0389 .1255 .54 |
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O12 .3696 .0408 .6287 .60 |
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O13 .3898 .3425 .3866 .63 |
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O14 .3943 .3320 .9009 .23 |
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O15 .3620 .1486 .3507 .36 |
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O16 .3736 .1568 .8751 .53 |
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O17 .1415 .4556 .1246 .35 |
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O18 .1482 .4618 .6330 .42 |
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O19 .1332 .3500 .3961 .62 |
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O20 .1244 .3449 .8697 .28 |
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Osumilite |
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Brown G E, Gibbs G V |
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American Mineralogist 54 (1969) 101-116 |
|
Refinement of the crystal structure of osumilite |
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10.155 10.155 14.284 90 90 120 P6/mcc |
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atom x y z occ Biso |
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K 0 0 .25 .71 3.6 |
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Na 0 0 .25 .28 3.6 |
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Ca 0 0 .25 .01 3.6 |
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Mg .3333 .6667 .25 .46 .90 |
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Fe .3333 .6667 .25 .46 .90 |
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Mn .3333 .6667 .25 .08 .90 |
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Si1 .1037 .3513 .1085 .85 1.25 |
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Al1 .1037 .3513 .1085 .15 1.25 |
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Al2 .5 0 .25 .88 1.31 |
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Fe2 .5 0 .25 .12 1.31 |
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O1 .1216 .4046 0 2.5 |
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O2 .2142 .2837 .1316 2.4 |
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O3 .1372 .4913 .1789 1.8 |
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Wat .031 .114 0 .166 9 |
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|
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Norbergite |
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Gibbs G V, Ribbe P H |
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American Mineralogist 54 (1969) 376-390 |
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The crystal structures of the humite minerals: I. Norbergite |
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4.7104 10.2718 8.7476 90 90 90 Pbnm |
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atom x y z occ Biso |
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Mg1 .9890 .6330 .4305 .33 |
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Mg2 .9924 .9077 .25 .38 |
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Si .4195 .7196 .25 .28 |
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O1 .7617 .7204 .25 .38 |
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O2 .2793 .5740 .25 .32 |
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O3 .2690 .7907 .1034 .32 |
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F .7295 .9682 .0834 .9 .74 |
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OH .7295 .9682 .0834 .1 .74 |
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|
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| |
|
Gageite |
|
Moore P B |
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American Mineralogist 54 (1969) 1005-1017 |
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A novel octahedral framework structure: gageite |
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13.79 13.68 3.279 90 90 90 Pnnm |
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atom x y z occ Biso |
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Mg1 0 0 .5 .83 .42 |
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Mn1 0 0 .5 .17 .42 |
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Mg2 .3382 .3847 .5 .59 .81 |
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Mn2 .3382 .3847 .5 .41 .81 |
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Mn3 .4227 .1520 0 1.16 |
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Mn4 .1013 .4493 0 .79 |
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Si1 .2111 .0974 .5 .5 .32 |
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Si2 .0684 .1952 0 .5 .17 |
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O1 .5 0 0 1.52 |
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OH2 .3316 .0940 .5 1.57 |
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OH3 .3411 .2860 0 .75 |
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OH4 .4901 .4029 .5 .5 1.50 |
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OH5 .3505 .4895 0 1.27 |
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OH6 .1879 .3904 .5 .77 |
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OH7 .0176 .3060 0 .5 1.28 |
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O8 .1556 .1799 .323 .5 .29 |
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O9 .1928 .1475 .024 .5 1.30 |
|
|
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Chondrodite |
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Gibbs G V, Ribbe P H, Anderson C P |
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American Mineralogist 55 (1970) 1182-1194 |
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The crystal structures of the humite minerals. II. Chondrodite |
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4.7284 10.2539 7.8404 109.059 90 90 P2_1/b |
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atom x y z occ Biso |
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Mg1 .5 0 .5 .95 .49 |
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Fe1 .5 0 .5 .05 .49 |
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Mg2 .0091 .1731 .3055 .45 |
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Mg3 .4915 .8867 .0791 .43 |
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Si .0768 .1441 .7038 .20 |
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O1 .7787 .0009 .2937 .36 |
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O2 .7280 .2404 .1252 .40 |
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O3 .2255 .1682 .5275 .35 |
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O4 .2649 .8546 .2943 .42 |
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OH .2656 .0582 .1018 .35 .50 |
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F .2656 .0582 .1018 .65 .50 |
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|
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| |
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Pigeonite |
|
Morimoto N, Guven N |
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American Mineralogist 55 (1970) 1195-1209 |
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Refinement of the crystal structure of pigeonite |
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9.706 8.950 5.246 90 108.59 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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Mg1 .2508 .6548 .2328 .72 .0017 .0016 .0078 .0001 .0013 .0001 |
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Fe1 .2508 .6548 .2328 .28 .0017 .0016 .0078 .0001 .0013 .0001 |
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Fe2 .2564 .0183 .2308 .76 .0028 .0045 .0114 .0005 .0007 .0005 |
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Ca2 .2564 .0183 .2308 .18 .0028 .0045 .0114 .0005 .0007 .0005 |
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Mg2 .2564 .0183 .2308 .06 .0028 .0045 .0114 .0005 .0007 .0005 |
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SiA .0427 .3398 .2797 .0017 .0015 .0069 -.0001 .0010 -.0012 |
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SiB .5504 .8367 .2372 .0014 .0016 .0052 -.0004 .0008 .0006 |
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O1A .8659 .3404 .1715 .0011 .0023 .0067 -.0004 .0003 -.0013 |
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O2A .1220 .4970 .3306 .0041 .0013 .0076 -.0002 .0032 -.0008 |
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O3A .1037 .2633 .5779 .0014 .0030 .0121 -.0006 .0008 .0023 |
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O1B .3743 .8342 .1344 .0023 .0016 .0056 .0003 .0017 -.0007 |
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O2B .6290 .9877 .3765 .0022 .0045 .0139 -.0018 .0033 -.0033 |
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O3B .6053 .7087 .4773 .0010 .0038 .0106 -.0005 .0003 .0024 |
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|
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Vermiculite |
|
Kanamaru F, Vand V |
|
American Mineralogist 55 (1970) 1550-1561 |
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The crystal structure of a clay-organic complex of 6-amino hexanoic acid and |
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vermiculite |
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5.33 9.18 17.45 90 97.0 90 C2 |
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atom x y z occ |
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Mg1 0 0 0 .79 |
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Fe1 0 0 0 .16 |
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Al1 0 0 0 .05 |
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Mg2 0 .333 0 .79 |
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Fe2 0 .333 0 .16 |
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Al2 0 .333 0 .05 |
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Mg3 0 .667 0 .79 |
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Fe3 0 .667 0 .16 |
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Al3 0 .667 0 .05 |
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Si1 .393 0 .160 .68 |
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Al1 .393 0 .160 .32 |
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Si2 .393 .333 .160 .68 |
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Al2 .393 .333 .160 .32 |
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O1 .352 0 .061 |
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O2 .352 .333 .061 |
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O3 .352 .667 .061 |
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O4 .136 .464 .189 |
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O5 .136 .929 .189 |
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O6 .412 .167 .218 |
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OH .715 .332 .330 |
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O .465 .298 .432 |
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C0 .600 .366 .392 |
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C1 .480 .505 .422 |
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C2 .595 .633 .383 |
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C3 .475 .763 .413 |
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C4 .590 .900 .375 |
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C5 .470 .038 .405 |
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N .585 .167 .367 |
|
|
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Gedrite |
|
Papike J J, Ross M |
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American Mineralogist 55 (1970) 1945-1972 |
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Gedrites: Crystal structures and intracrystalline cation distributions |
|
sample 001 |
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18.531 17.741 5.249 90 90 90 Pnma |
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atom x y z occ Biso |
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Si1A .2315 -.1631 -.4487 .66 .43 |
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Al1A .2315 -.1631 -.4487 .34 .43 |
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Si1B .0202 -.1645 .2971 .62 .42 |
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Al1B .0202 -.1645 .2971 .38 .42 |
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Si2A .2278 -.0760 .0502 .46 |
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Si2B .0266 -.0802 -.1985 .84 .58 |
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Al2B .0266 -.0802 -.1985 .16 .58 |
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Mg1 .1244 .1611 .3737 .88 .75 |
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Fe1 .1244 .1611 .3737 .12 .75 |
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Al2 .1248 .0731 -.1281 .60 .34 |
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Mg2 .1248 .0731 -.1281 .36 .34 |
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Fe2 .1248 .0731 -.1281 .04 .34 |
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Mg3 .1249 .25 -.1248 .90 .47 |
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Fe3 .1249 .25 -.1248 .10 .47 |
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Mg4 .1189 -.0145 .3636 .55 .63 |
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Fe4 .1189 -.0145 .3636 .42 .63 |
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Ca4 .1189 -.0145 .3636 .02 .63 |
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Na4 .1189 -.0145 .3636 .01 .63 |
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Na .1151 -.2500 .8533 .34 1.47 |
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O1A .1796 .1603 .0312 .40 |
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O1B .0695 .1584 -.2860 .92 |
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O2A .1840 .0737 -.4436 1.05 |
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O2B .0622 .0742 .1875 .50 |
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O3A .1797 .25 -.4571 1.02 |
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O3B .0700 .25 .2087 .75 |
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O4A .1868 .0022 .0425 .62 |
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O4B .0679 -.0046 -.2985 .74 |
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O5A .1968 -.1090 .3206 1.06 |
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O5B .0549 -.1026 .0943 .72 |
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O6A .2022 -.1313 -.1752 .73 |
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O6B .0472 -.1450 -.4097 1.49 |
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O7A .2030 -.2500 .5138 .65 |
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O7B .0454 -.2500 .2153 1.31 |
|
|
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|
| |
|
Sodicgedrite |
| |
Papike J J, Ross M |
|
American Mineralogist 55 (1970) 1945-1972 |
|
Gedrites: Crystal structures and intracrystalline cation distributions |
|
sample 002 |
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18.601 17.839 5.284 90 90 90 Pnma |
|
atom x y z occ Biso |
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Si1A .2323 -.1626 -.4505 .73 .56 |
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Al1A .2323 -.1626 -.4505 .27 .56 |
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Si1B .0199 -.1641 .3018 .56 .50 |
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Al1B .0199 -.1641 .3018 .44 .50 |
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Si2A .2282 -.0759 .0509 .98 .44 |
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Al2A .2282 -.0759 .0509 .02 .44 |
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Si2B .0268 -.0799 -.1947 .71 .59 |
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Al2B .0268 -.0799 -.1947 .29 .59 |
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Mg1 .1242 .1603 .3705 .67 .71 |
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Fe1 .1242 .1603 .3705 .33 .71 |
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Al2 .1247 .0724 -.1290 .68 .30 |
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Mg2 .1247 .0724 -.1290 .23 .30 |
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Fe2 .1247 .0724 -.1290 .09 .30 |
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Mg3 .1243 .25 -.1294 .61 .57 |
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Fe3 .1243 .25 -.1294 .39 .57 |
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Fe4 .1184 -.0153 .3635 .65 .62 |
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Mg4 .1184 -.0153 .3635 .32 .62 |
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Ca4 .1184 -.0153 .3635 .02 .62 |
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Na4 .1184 -.0153 .3635 .01 .62 |
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Na .1171 -.2500 .8480 .52 1.53 |
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O1A .1790 .1581 .0315 .78 |
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O1B .0701 .1568 -.2900 .76 |
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O2A .1850 .0731 -.4409 .80 |
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O2B .0635 .0739 .1808 .85 |
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O3A .1811 .25 -.4662 .77 |
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O3B .0701 .25 .2111 .90 |
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O4A .1863 .0028 .0445 .85 |
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O4B .0685 -.0049 -.2986 .86 |
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O5A .1973 -.1100 .3215 .78 |
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O5B .0545 -.1014 .0989 1.01 |
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O6A .2030 -.1320 -.1763 1.12 |
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O6B .0473 -.1461 -.4036 1.10 |
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O7A .2050 -.2500 .5141 1.18 |
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O7B .0453 -.2500 .2154 .77 |
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|
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|
| |
|
Pyrope |
|
Novak G A, Meyer H O A |
|
American Mineralogist 55 (1970) 2124-2127 |
|
Refinement of the crystal structure of a chrome pyrope garnet: An inclusion in |
|
natural diamond |
|
11.526 11.526 11.526 90 90 90 Ia-3d |
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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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Mgx 0 .25 .125 .875 .00095 .00134 .00134 0 0 .00033 |
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Fex 0 .25 .125 .089 .00095 .00134 .00134 0 0 .00033 |
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Cax 0 .25 .125 .030 .00095 .00134 .00134 0 0 .00033 |
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Mnx 0 .25 .125 .005 .00095 .00134 .00134 0 0 .00033 |
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Aly 0 0 0 .670 .00058 .00058 .00058 -.00003 -.00003 -.00003 |
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Cry 0 0 0 .286 .00058 .00058 .00058 -.00003 -.00003 -.00003 |
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Fey 0 0 0 .044 .00058 .00058 .00058 -.00003 -.00003 -.00003 |
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Si 0 .25 .375 .996 .00068 .00068 .00055 0 0 0 |
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Al 0 .25 .375 .004 .00068 .00068 .00055 0 0 0 |
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O1 .03346 .0507 .65366 .00130 .00142 .00115 0.00006 -.00019 .00002 |
|
|
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|
| |
|
Pyrope |
|
Novak G A, Gibbs G V |
|
American Mineralogist 56 (1971) 791-825 |
|
The crystal chemistry of the silicate garnets |
|
sample Py |
|
11.459 11.459 11.459 90 90 90 Ia-3d |
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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 .375 0 .25 .00039 .00043 .00043 0 0 0 |
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Al 0 0 0 .00075 .00075 .00075 .00001 .00001 .00001 |
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Mg .125 0 .25 .00121 .00170 .00170 0 0 .00039 |
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O .03285 .05015 .65335 .00104 .00103 .00087 .00012 -.00005 -.00005 |
|
|
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|
| |
|
Pyrope |
|
Novak G A, Gibbs G V |
|
American Mineralogist 56 (1971) 791-825 |
|
The crystal chemistry of the silicate garnets |
|
sample Cr-Py |
|
11.526 11.526 11.526 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) |
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Si .375 0 .25 .00068 .00055 .00055 0 0 0 |
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Al 0 0 0 .67 .00059 .00059 .00059 -.00003 -.00003 -.00003 |
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Cr 0 0 0 .33 .00059 .00059 .00059 -.00003 -.00003 -.00003 |
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Mg .125 0 .25 .88 .00096 .00134 .00134 0 0 .00033 |
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Fe .125 0 .25 .12 .00096 .00134 .00134 0 0 .00033 |
|
O .03346 .0507 .65366 .0013 .00142 .00115 .00006 -.00019 .00003 |
|
|
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|
| |
|
Almandine |
|
Novak G A, Gibbs G V |
|
American Mineralogist 56 (1971) 791-825 |
|
The crystal chemistry of the silicate garnets |
|
sample Al |
|
11.531 11.531 11.531 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) |
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Si .375 0 .25 .00040 .00026 .00026 0 0 0 |
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Al 0 0 0 .00052 .00052 .00052 .00009 .00009 .00009 |
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Fe .125 0 .25 .86 .00074 .00102 .00102 0 0 .00005 |
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Mg .125 0 .25 .09 .00074 .00102 .00102 0 0 .00005 |
|
Ca .125 0 .25 .04 .00074 .00102 .00102 0 0 .00005 |
|
O .03427 .0486 .65332 .00071 .00062 .00066 .00009 .00005 .00008 |
|
|
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|
| |
|
Goldmanite |
|
Novak G A, Gibbs G V |
|
American Mineralogist 56 (1971) 791-823 |
|
The crystal chemistry of the silicate garnets |
|
sample Go |
|
12.011 12.011 12.011 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) |
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Si .375 0 .25 .00076 .00071 .00071 0 0 0 |
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V 0 0 0 .60 .00075 .00075 .00075 -.00004 -.00004 -.00004 |
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Al 0 0 0 .24 .00075 .00075 .00075 -.00004 -.00004 -.00004 |
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Fe 0 0 0 .16 .00075 .00075 .00075 -.00004 -.00004 -.00004 |
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Ca .125 0 .25 .97 .00095 .00122 .00122 0 0 .00014 |
|
Mg .125 0 .25 .03 .00095 .00122 .00122 0 0 .00014 |
|
O .0385 .04742 .65387 .00194 .00109 .00142 .00001 -.00029 .00002 |
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Ferrosilite |
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Burnham C W, Ohashi Y, Hafner S S, Virgo D |
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American Mineralogist 56 (1971) 850-876 |
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Cation distribution and atomic thermal vibrations in an iron-rich orthopyroxene |
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18.405 9.0338 5.2390 90 90 90 Pbca |
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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 .27194 .33944 .04905 .00022 .00158 .00366 -.00008 .00007 -.00012 |
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SiB .47343 .33490 .79113 .00026 .00159 .00364 .00008 0 .00014 |
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Fe1 .37566 .65424 .87451 .75 .00043 .00192 .00506 -.00001 -.00010 -.00012 |
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Mg1 .37566 .65424 .87451 .25 .00043 .00192 .00506 -.00001 -.00010 -.00012 |
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Fe2 .37795 .48456 .36682 .96 .00060 .00288 .00646 -.00012 -.00046 .00013 |
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Ca2 .37795 .48456 .36682 .04 .00060 .00288 .00646 -.00012 -.00046 .00013 |
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O1a .18427 .33889 .03899 .00022 .00194 .00567 0 .00010 -.00025 |
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O2a .31130 .49661 .05755 .00047 .00157 .00513 -.00016 -.00010 -.00015 |
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O3a .30229 .23575 -.18414 .00032 .00301 .00455 -.00004 .00004 -.00106 |
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O1b .56154 .33620 .78991 .00024 .00227 .00662 0 -.00001 .00023 |
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O2b .43335 .48202 .69459 .00053 .00203 .00612 .00025 .00041 .00051 |
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O3b .44735 .20274 .58737 .00037 .00259 .00569 -.00014 .00017 -.00113 |
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Pigeonite |
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Clark J R, Ross M, Appleman D E |
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American Mineralogist 56 (1971) 888-908 |
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Crystal chemistry of a lunar pigeonite |
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class b data refinement |
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9.678 8.905 5.227 90 108.71 90 P2_1/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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Mg1 .2506 .6548 .2300 .67 .55 |
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Fe1 .2506 .6548 .2300 .33 .55 |
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Mg2 .2564 .0167 .2246 .41 .51 .0017 .0018 .0038 .0003 .0006 .0004 |
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Fe2 .2564 .0167 .2246 .59 .51 .0017 .0018 .0038 .0003 .0006 .0004 |
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SiA .0434 .3399 .2844 .40 |
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SiB .5520 .8364 .2368 .34 |
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O1A .8684 .3373 .1740 .57 |
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O1B .3755 .8357 .1296 .43 |
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O2A .1231 .4977 .3312 .78 |
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O2B .6314 .9850 .3814 .59 |
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O3A .1048 .2683 .5917 1.12 .0022 .0054 .0095 .0000 .0016 .0033 |
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O3B .6045 .7047 .4707 1.05 .0022 .0044 .0110 .0007 .0022 .0026 |
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Humite |
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Ribbe P H, Gibbs G V |
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American Mineralogist 56 (1971) 1155-1173 |
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Crystal structures of the humite minerals: III. Mg/Fe ordering in humite and its |
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relation to other ferromagnesian silicates |
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4.7408 10.2580 20.8526 90 90 90 Pbnm |
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atom x y z occ Biso |
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Mg1 .0017 .3773 .1767 .943 .50 |
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Fe1 .0017 .3773 .1767 .057 .50 |
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Mg2 .5108 .1540 .25 .943 .50 |
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Fe2 .5108 .1540 .25 .057 .50 |
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Mg3 .0087 .0976 .1092 .943 .50 |
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Fe3 .0087 .0976 .1092 .057 .50 |
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Mg4 .4925 .8665 .0278 .943 .50 |
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Fe4 .4925 .8665 .0278 .057 .50 |
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Si1 .0752 .9691 .25 .27 |
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Si2 .5765 .2819 .1059 .15 |
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O11 .7320 .9679 .25 .57 |
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O12 .2816 .3233 .25 .54 |
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O13 .2198 .0382 .1882 .47 |
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O21 .2368 .2827 .1048 .33 |
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O22 .7805 .9264 .1046 .52 |
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O23 .7225 .2141 .1686 .49 |
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O24 .7261 .2087 .0452 .35 |
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F .2621 .0328 .0357 .5 .59 |
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OH .2621 .0328 .0357 .5 .59 |
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Forsterite |
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Baur W H |
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American Mineralogist 57 (1972) 709-731 |
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Computer-simulated crystal structures of observed and hypothetical Mg2SiO4 |
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polymorphs of low and high density |
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4.79 10.19 5.85 90 90 90 Pbnm |
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atom x y z |
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Si .0945 .4078 .25 |
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Mg1 0 0 0 |
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Mg2 .0056 .2632 .75 |
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O1 .2499 .0907 .75 |
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O2 .2832 .0578 .25 |
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O3 .2312 .3370 .4707 |
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Wadsleyite |
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Baur W H |
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American Mineralogist 57 (1972) 709-731 |
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Computer-simulated crystal structures of observed and hypothetical Mg2SiO4 |
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Polymorphs of low and high density |
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8.16 11.68 5.71 90 90 90 Ibmm |
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atom x y z |
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Si .1303 .1255 .25 |
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Mg1 .2297 0 .75 |
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Mg2 .25 .25 .75 |
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Mg3 0 .3701 0 |
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O1 .0300 0 .25 |
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O2 .4799 0 .75 |
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O3 .0040 .2348 .25 |
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O4 .2557 .3751 .0168 |
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| |
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Ringwoodite |
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Baur W H |
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American Mineralogist 57 (1972) 709-731 |
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Computer-simulated crystal structures of observed and hypothetical Mg2SiO4 |
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polymorphs of low and high density |
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normal |
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8.12 8.12 8.12 90 90 90 *Fd3m |
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.125 .125 .125 |
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atom x y z |
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Si .125 .125 .125 |
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Mg .5 .5 .5 |
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O .2416 .2416 .2416 |
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| |
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Ringwoodite |
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Baur W H |
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American Mineralogist 57 (1972) 709-731 |
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Computer-simulated crystal structures of observed and hypothetical Mg2SiO4 |
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polymorphs of low and high density |
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inverse |
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8.17 8.17 8.17 90 90 90 *Fd3m |
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.125 .125 .125 |
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atom x y z occ |
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Si .5 .5 .5 .5 |
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Mg1 .5 .5 .5 .5 |
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Mg2 .125 .125 .125 |
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O .2630 .2630 .2630 |
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Mg2SiO4 |
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Baur W H |
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American Mineralogist 57 (1972) 709-731 |
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Computer-simulated crystal structures of observed and hypothetical Mg2SiO4 |
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polymorphs of low and high density |
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Model I |
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10.11 5.77 4.70 90 90 90 P2/m |
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atom x y z |
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Si1 .8420 .5 .8752 |
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Si2 .3226 0 .8824 |
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Mg1 .5 .5 0 |
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Mg2 0 0 .5 |
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Mg3 0 .5 .5 |
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Mg4 .5 0 .5 |
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Mg5 .2482 .2527 .4990 |
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O1 .3154 .5 .2105 |
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O2 .1642 .5 .7757 |
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O3 .8305 0 .2334 |
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O4 .3330 0 .2309 |
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O5 .0851 .2601 .2287 |
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O6 .5932 .2281 .2210 |
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Mg2SiO4 |
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Baur W H |
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American Mineralogist 57 (1972) 709-731 |
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Computer-simulated crystal structures of observed and hypothetical Mg2SiO4 |
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polymorphs of low and high density |
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Model II |
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10.05 5.75 4.87 90 90.0 90 C2/m |
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atom x y z |
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Si .3330 0 .8987 |
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Mg1 0 0 0 |
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Mg2 .5 0 .5 |
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Mg3 .25 .25 .5 |
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O1 .8194 0 .2220 |
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O2 .3341 0 .2353 |
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O3 .0908 .2703 .2253 |
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|
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Mg2SiO4 |
| |
Baur W H |
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American Mineralogist 57 (1972) 709-731 |
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Computer-simulated crystal structures of observed and hypothetical Mg2SiO4 |
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polymorphs of low and high density |
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Model III |
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10.03 5.77 4.52 90 90.0 90 C2/m |
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atom x y z |
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Si .3309 0 .8538 |
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Mg1 0 0 .5 |
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Mg2 .5 0 .5 |
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Mg3 .25 .25 .5 |
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O1 .8292 0 .2219 |
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O2 .3337 0 .2163 |
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O3 .0864 .2606 .2196 |
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Mg2SiO4 |
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Baur W H |
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American Mineralogist 57 (1972) 709-731 |
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Computer-simulated crystal structures of observed and hypothetical Mg2SiO4 |
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polymorphs of low and high density |
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Sr2PbO4 structure |
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4.98 8.85 2.75 90 90 90 Pbam |
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atom x y z |
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Si 0 0 0 |
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Mg .0819 .3329 .5 |
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O1 .2164 .0448 .5 |
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O2 .3925 .3087 0 |
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|
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| |
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Mg2SiO4 |
| |
Baur W H |
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American Mineralogist 57 (1972) 709-731 |
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Computer-simulated crystal structures of observed and hypothetical Mg2SiO4 |
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polymorphs of low and high density |
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K2MgF4 structure |
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3.51 3.51 10.45 90 90 90 I4/mmm |
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atom x y z |
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Si 0 0 0 |
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Mg 0 0 .3740 |
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O1 0 .5 0 |
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O2 0 .0 .1647 |
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Merwinite |
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Moore P B, Araki T |
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American Mineralogist 57 (1972) 1355-1374 |
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Atomic arrangement of merwinite, Ca3Mg[SiO4]2, an unusual dense-packed |
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structure of geophysical interest |
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13.254 5.293 9.328 90 91.90 90 P2_1/a |
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atom x y z Biso |
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Ca1 .2563 .1789 .2234 .70 |
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Ca2 .0811 .2271 -.0753 .66 |
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Ca3 .0978 .7333 .4254 .73 |
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Mg .0043 .2566 .2535 .42 |
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Si1 .1326 .2293 .6008 .19 |
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Si2 .1412 .7280 .0931 .18 |
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O1 .0740 .2123 .4450 1.04 |
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O2 .0632 .4193 .6937 .96 |
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O3 .1253 -.0475 .6773 .76 |
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O4 .2414 .3618 .5940 .91 |
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O5 .0768 .7064 -.0591 .87 |
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O6 .2548 .8130 .0683 .82 |
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O7 .1266 .4726 .1853 .74 |
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O8 .0832 -.0424 .1751 .84 |
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|
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| |
|
Hydroxylclinohumite |
| |
Robinson K, Gibbs G V, Ribbe P H |
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American Mineralogist 58 (1973) 43-49 |
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The crystal structures of the humite minerals. IV. Clinohumite and |
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titanclinohumite |
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4.7441 10.2501 13.6635 100.786 90 90 P2_1/b |
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atom x y z occ Biso |
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Mg1c .5 0 .5 .90 .41 |
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Fe1c .5 0 .5 .10 .41 |
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Mg1n .4977 .9463 .2738 .91 .41 |
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Fe1n .4977 .9463 .2738 .09 .41 |
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Mg25 .0101 .1398 .1703 .97 .41 |
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Fe25 .0101 .1398 .1703 .03 .41 |
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Mg26 .5101 .2503 .3888 .88 .42 |
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Fe26 .5101 .2503 .3888 .12 .42 |
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Mg3 .4939 .8780 .0428 .45 |
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Si1 .0741 .0663 .3891 .18 |
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Si2 .0759 .1771 .8354 .21 |
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O11 .7315 .0633 .3871 .37 |
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O12 .2832 .4211 .3877 .58 |
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O13 .2192 .1130 .2936 .42 |
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O14 .2188 .1586 .4853 .52 |
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O21 .2353 .3218 .1610 .54 |
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O22 .7802 .9483 .1619 .30 |
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O23 .7255 .2803 .2625 .34 |
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O24 .7296 .2262 .0699 .29 |
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OH .2629 .0453 .0558 .71 |
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|
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|
| |
|
Hydroxylclinohumite |
| |
Robinson K, Gibbs G V, Ribbe P H |
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American Mineralogist 58 (1973) 43-49 |
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The crystal structures of the humite minerals. IV. Clinohumite and |
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titanoclinohumite |
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4.7451 10.288 13.709 101.00 90 90 P2_1/b |
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atom x y z occ Biso |
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Mg1c .5 0 .5 .86 .50 |
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Fe1c .5 0 .5 .09 .50 |
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Ti1c .5 0 .5 .05 .50 |
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Mg1n .4967 .9461 .2744 .84 .47 |
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Fe1n .4967 .9461 .2744 .10 .47 |
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Ti1n .4967 .9461 .2744 .06 .47 |
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Mg25 .0143 .1403 .1699 .85 .49 |
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Fe25 .0143 .1403 .1699 .10 .49 |
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Ti25 .0143 .1403 .1699 .05 .49 |
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Mg26 .5106 .2508 .3878 .85 .45 |
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Fe26 .5106 .2508 .3878 .10 .45 |
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Ti26 .5106 .2508 .3878 .05 .45 |
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Mg3 .4956 .8837 .0409 .75 .52 |
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Fe3 .4956 .8837 .0409 .20 .52 |
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Ti3 .4956 .8837 .0409 .05 .52 |
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Si1 .0727 .0667 .3900 .26 |
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Si2 .0762 .1764 .8351 .25 |
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O11 .7315 .0650 .3876 .72 |
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O12 .2811 .4207 .3870 .48 |
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O13 .2210 .1130 .2936 .48 |
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O14 .2188 .1594 .4859 .62 |
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O21 .2359 .3230 .1629 .46 |
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O22 .7785 .9680 .1630 .67 |
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O23 .7236 .2793 .2610 .58 |
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O34 .7247 .2294 .0679 .65 |
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OH .2565 .0439 .0540 .64 |
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|
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Fassaite |
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Dowty E, Clark J R |
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American Mineralogist 58 (1973) 230-242 |
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Crystal structure refinement and optical properties of a Ti3+ fassaite from the |
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Allende Meteorite |
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9.80 8.85 5.36 90 105.62 90 C2/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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Al .2882 .0934 .2260 .365 .00126 .00136 .0048 .00003 .0010 -.0002 |
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Si .2882 .0934 .2260 .635 .00126 .00136 .0048 .0000 .0010 -.0002 |
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O1 .1119 .0872 .1352 .0022 .0023 .0047 .0001 .0016 -.0002 |
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O2 .3634 .2569 .3214 .0032 .0025 .0063 .0003 .0016 .0002 |
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O3 .3524 .0198 -.0105 .0016 .0025 .0062 .0003 .0009 -.0007 |
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Mg1 0 .9067 .25 .39 .00160 .0020 .0063 0 .0008 0 |
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Ti1 0 .9067 .25 .48 .00160 .0020 .0063 0 .0008 0 |
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Al1 0 .9067 .25 .13 .00160 .0020 .0063 0 .0008 0 |
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Ca2 0 .3078 .25 .00263 .00204 .0061 0 .0005 0 |
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| |
|
Fluorophlogopite |
| |
McCauley J W, Newnham R E, Gibbs G V |
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American Mineralogist 58 (1973) 249-254 |
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Crystal structure analysis of synthetic fluorophlogopite |
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5.308 9.183 10.139 90 100.07 90 C2/m |
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atom x y z occ B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
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K 0 0 0 .0269 .0075 .0052 0 .0016 0 |
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Mg1 0 .5 .5 .0073 .0011 .0005 .0001 .0001 0 |
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Mg2 0 .8306 .5 .0056 .0021 .0014 0 .0012 0 |
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Al .5751 .1663 .2245 .25 .0070 .0018 .0023 .00001 .0006 .0002 |
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Si .5751 .1663 .2245 .75 .0070 .0018 .0023 .00001 .0006 .0002 |
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O1 .8208 .2347 .1682 .0116 .0076 .0022 -.00036 .00001 -.0010 |
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O2 .5274 0 .1678 .0174 .0039 .0021 0 -.0001 0 |
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O3 .6291 .1661 .3896 .0062 .0018 .0014 .0008 .0009 -.0002 |
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F1 .1327 0 .4017 .0068 .0021 .0032 0 .0010 0 |
|
|
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|
| |
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Forsterite |
|
Brown G E, Prewitt C T |
|
American Mineralogist 58 (1973) 577-587 |
|
High-temperature crystal chemistry of hortonolite |
|
sample #12018 at T = 24 C |
|
Note: variety hortonolite |
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4.771 10.274 6.011 90 90 90 Pbnm |
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atom x y z occ B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
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Si .4270 .0946 .25 .0021 .0008 .0028 .0001 0 0 |
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Mg1 0 0 0 .814 .0027 .0012 .0027 0 -.0004 -.0004 |
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Fe1 0 0 0 .186 .0027 .0012 .0027 0 -.0004 -.0004 |
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Mg2 .9888 .2778 .25 .826 .0044 .0007 .0030 .0001 0 0 |
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Fe2 .9888 .2778 .25 .164 .0044 .0007 .0030 .0001 0 0 |
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Ca2 .9888 .2778 .25 .010 .0044 .0007 .0030 .0001 0 0 |
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O1 .7661 .0918 .25 .0029 .0014 .0038 .0002 0 0 |
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O2 .2194 .4482 .25 .0041 .0010 .0040 0 0 0 |
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O3 .2795 .1634 .0336 .0046 .0014 .0040 .0001 -.0002 .0005 |
|
|
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|
| |
|
Forsterite |
|
Brown G E, Prewitt C T |
|
American Mineralogist 58 (1973) 577-587 |
|
High-temperature crystal chemistry of hortonolite |
|
sample #OG2B at T = 24 C |
|
Note: variety hortonolite |
|
4.775 10.28 6.016 90 90 90 Pbnm |
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atom x y z occ B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
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Si .4275 .0950 .25 .0019 .0008 .0023 .0001 0 0 |
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Mg1 0 0 0 .708 .0025 .0013 .0022 .0001 -.0002 -.00005 |
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Fe1 0 0 0 .292 .0025 .0013 .0022 .0001 -.0002 -.00005 |
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Mg2 .9880 .2782 .25 .712 .0045 .0009 .0026 .0002 0 0 |
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Fe2 .9880 .2782 .25 .288 .0045 .0009 .0026 .0002 0 0 |
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O1 .7666 .0919 .25 .0030 .0016 .0034 .0003 0 0 |
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O2 .2179 .4489 .25 .0049 .0010 .0033 -.0004 0 0 |
|
O3 .2806 .1638 .0340 .0041 .0016 .0031 .0001 -.0001 .00060 |
|
|
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|
| |
|
Forsterite |
|
Brown G E, Prewitt C T |
|
American Mineralogist 58 (1973) 577-587 |
|
High-temperature crystal chemistry of hortonolite |
|
sample #12052 at T = 24 C |
|
Note: variety hortonolite |
|
4.785 10.298 6.028 90 90 90 Pbnm |
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atom x y z occ B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Si .4276 .0952 .25 .0027 .0005 .0029 .0001 0 0 |
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Mg1 0 0 0 .675 .0036 .0009 .0026 0 -.0004 -.0004 |
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Fe1 0 0 0 .325 .0036 .0009 .0026 0 -.0004 -.0004 |
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Mg2 .9877 .2783 .25 .705 .0053 .0003 .0028 .0001 0 0 |
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Fe2 .9877 .2783 .25 .285 .0053 .0003 .0028 .0001 0 0 |
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Ca2 .9877 .2783 .25 .010 .0053 .0003 .0028 .0001 0 0 |
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O1 .7659 .0920 .25 .0036 .0009 .0041 .0001 0 0 |
|
O2 .2181 .4493 .25 .0057 .0005 .0036 .0002 0 0 |
|
O3 .2809 .1637 .0340 .0054 .0011 .0046 .0003 -.0001 .0006 |
|
|
| Download AMC data (View Text File)
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|
| |
|
Forsterite |
|
Brown G E, Prewitt C T |
|
American Mineralogist 58 (1973) 577-587 |
|
High-temperature crystal chemistry of hortonolite |
|
sample #12052 T = 375 C |
|
Note: variety hortonolite |
|
4.795 10.337 6.045 90 90 90 Pbnm |
|
atom x y z occ B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Si .4279 .0952 .25 .0052 .0012 .0050 .0001 0 0 |
|
Mg1 0 0 0 .677 .0084 .0025 .0053 -.0001 -.0010 -.0010 |
|
Fe1 0 0 0 .323 .0084 .0025 .0053 -.0001 -.0010 -.0010 |
|
Mg2 .9886 .2788 .25 .703 .0112 .0013 .0060 .0001 0 0 |
|
Fe2 .9886 .2788 .25 .287 .0112 .0013 .0060 .0001 0 0 |
|
Ca2 .9886 .2788 .25 .010 .0112 .0013 .0060 .0001 0 0 |
|
O1 .7654 .0919 .25 .0048 .0027 .0064 .0006 0 0 |
|
O2 .2177 .4496 .25 .0111 .0012 .0070 -.0003 0 0 |
|
O3 .2816 .1636 .0348 .0102 .0024 .0064 .0002 -.0005 .0011 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Forsterite |
|
Brown G E, Prewitt C T |
|
American Mineralogist 58 (1973) 577-587 |
|
High-temperature crystal chemistry of hortonolite |
|
sample #12052 at T = 710 C |
|
Note: variety hortonolite |
|
4.805 10.366 6.068 90 90 90 Pbnm |
|
atom x y z occ B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Si .4274 .0950 .25 .0069 .0024 .0081 .0001 0 0 |
|
Mg1 0 0 0 .670 .0111 .0045 .0093 -.0002 -.0015 -.0017 |
|
Fe1 0 0 0 .330 .0111 .0045 .0093 -.0002 -.0015 -.0017 |
|
Mg2 .9892 .2792 .25 .710 .0146 .0027 .0103 .0001 0 0 |
|
Fe2 .9892 .2792 .25 .280 .0146 .0027 .0103 .0001 0 0 |
|
Ca2 .9892 .2792 .25 .010 .0146 .0027 .0103 .0001 0 0 |
|
O1 .7650 .0925 .25 .0074 .0036 .0124 .0009 0 0 |
|
O2 .2169 .4507 .25 .0119 .0032 .0101 -.0001 0 0 |
|
O3 .2829 .1636 .0357 .0131 .0044 .0108 .0005 -.0002 .0017 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Forsterite |
|
Smyth J R, Hazen R M |
|
American Mineralogist 58 (1973) 588-593 |
|
The crystal structures of forsterite and hortonolite at several temperatures |
|
up to 900 C |
|
T = 25 C |
|
4.756 10.207 5.980 90 90 90 Pbnm |
|
atom x y z Biso |
|
Mg1 0 0 0 .26 |
|
Mg2 .9915 .2774 1/4 .22 |
|
Si .4262 .0940 1/4 .08 |
|
O1 .7657 .0913 1/4 .27 |
|
O2 .2215 .4474 1/4 .24 |
|
O3 .2777 .1628 .0331 .27 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Forsterite |
|
Smyth J R, Hazen R M |
|
American Mineralogist 58 (1973) 588-593 |
|
The crystal structures of forsterite and hortonolite at several temperatures |
|
up to 900 C |
|
T = 300 C |
|
4.763 10.240 5.999 90 90 90 Pbnm |
|
atom x y z Biso |
|
Mg1 0 0 0 .60 |
|
Mg2 .9915 .2780 1/4 .57 |
|
Si .4257 .0939 1/4 .25 |
|
O1 .7657 .0910 1/4 .63 |
|
O2 .2177 .4492 1/4 .52 |
|
O3 .2806 .1619 .0347 .59 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Forsterite |
|
Smyth J R, Hazen R M |
|
American Mineralogist 58 (1973) 588-593 |
|
The crystal structures of forsterite and hortonolite at several temperatures |
|
up to 900 C |
|
T = 600 C |
|
4.778 10.290 6.017 90 90 90 Pbnm |
|
atom x y z Biso |
|
Mg1 0 0 0 1.17 |
|
Mg2 .9919 .2785 1/4 1.14 |
|
Si .4257 .0941 1/4 .61 |
|
O1 .7637 .0906 1/4 1.10 |
|
O2 .2178 .4497 1/4 .95 |
|
O3 .2822 .1619 .0352 1.10 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Forsterite |
|
Smyth J R, Hazen R M |
|
American Mineralogist 58 (1973) 588-593 |
|
The crystal structures of forsterite and hortonolite at several temperatures |
|
up to 900 C |
|
T = 900 C |
|
4.795 10.355 6.060 90 90 90 Pbnm |
|
atom x y z Biso |
|
Mg1 0 0 0 1.77 |
|
Mg2 .9924 .2795 1/4 1.69 |
|
Si .4263 .0943 1/4 .96 |
|
O1 .7631 .0914 1/4 1.59 |
|
O2 .2178 .4497 1/4 1.40 |
|
O3 .2843 .1629 .0359 1.72 |
|
|
| Download AMC data (View Text File)
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Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Forsterite |
|
Smyth J R, Hazen R M |
|
American Mineralogist 58 (1973) 588-593 |
|
The crystal structures of forsterite and hortonolite at several temperatures |
|
up to 900 C |
|
Note: variety hortonolite |
|
T = 25 C |
|
4.798 10.387 6.055 90 90 90 Pbnm |
|
atom x y z occ Biso |
|
Fe1 0 0 0 .562 .44 |
|
Mg1 0 0 0 .361 .44 |
|
Mn1 0 0 0 .077 .44 |
|
Fe2 .9867 .2792 1/4 .538 .33 |
|
Mg2 .9867 .2792 1/4 .389 .33 |
|
Mn2 .9867 .2792 1/4 .073 .33 |
|
Si .4287 .0957 1/4 .33 |
|
O1 .7661 .0918 1/4 .49 |
|
O2 .2127 .4514 1/4 .50 |
|
O3 .2844 .1633 .0357 .55 |
|
|
| Download AMC data (View Text File)
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Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Forsterite |
|
Smyth J R, Hazen R M |
|
American Mineralogist 58 (1973) 588-593 |
|
The crystal structures of forsterite and hortonolite at several temperatures |
|
up to 900 C |
|
Note: variety hortonolite |
|
T = 300 C |
|
4.822 10.456 6.101 90 90 90 Pbnm |
|
atom x y z occ Biso |
|
Fe1 0 0 0 .582 1.52 |
|
Mg1 0 0 0 .339 1.52 |
|
Mn1 0 0 0 .079 1.52 |
|
Fe2 .9878 .2802 1/4 .518 1.23 |
|
Mg2 .9878 .2802 1/4 .411 1.23 |
|
Mn2 .9878 .2802 1/4 .071 1.23 |
|
Si .4289 .0958 1/4 .96 |
|
O1 .7632 .0926 1/4 1.29 |
|
O2 .2123 .4514 1/4 1.37 |
|
O3 .2853 .1631 .037 1.48 |
|
|
| Download AMC data (View Text File)
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Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Forsterite |
|
Smyth J R, Hazen R M |
|
American Mineralogist 58 (1973) 588-593 |
|
The crystal structures of forsterite and hortonolite at several temperatures |
|
up to 900 C |
|
Note: variety hortonolite |
|
T = 600 C |
|
4.838 10.492 6.136 90 90 90 Pbnm |
|
atom x y z occ Biso |
|
Fe1 0 0 0 .583 2.37 |
|
Mg1 0 0 0 .338 2.37 |
|
Mn1 0 0 0 .079 2.37 |
|
Fe2 .994 .2799 1/4 .517 1.69 |
|
Mg2 .994 .2799 1/4 .412 1.69 |
|
Mn2 .994 .2799 1/4 .071 1.69 |
|
Si .445 .0959 1/4 1.06 |
|
O1 .814 .0882 1/4 2.64 |
|
O2 .210 .4503 1/4 .89 |
|
O3 .280 .1615 .0447 1.84 |
|
|
| Download AMC data (View Text File)
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Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Forsterite |
|
Smyth J R, Hazen R M |
|
American Mineralogist 58 (1973) 588-593 |
|
The crystal structures of forsterite and hortonolite at several temperatures |
|
up to 900 C |
|
Note: variety hortonolite |
|
T = 900 C |
|
4.899 10.419 6.080 90 90 90 Pbnm |
|
atom x y z occ Biso |
|
Fe1 0 0 0 .564 1.02 |
|
Mg1 0 0 0 .359 1.02 |
|
Mn1 0 0 0 .077 1.02 |
|
Fe2 .9876 .2797 1/4 .536 .81 |
|
Mg2 .9876 .2797 1/4 .391 .81 |
|
Mn2 .9876 .2797 1/4 .073 .81 |
|
Si .4284 .0957 1/4 .69 |
|
O1 .7649 .0921 1/4 .98 |
|
O2 .2135 .4524 1/4 .91 |
|
O3 .2847 .1631 .0375 1.04 |
|
|
| Download AMC data (View Text File)
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Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Diopside |
|
Cameron M, Sueno S, Prewitt C T, Papike J J |
|
American Mineralogist 58 (1973) 594-618 |
|
High-temperature crystal chemistry of acmite, diopside, hedenbergite, jadeite, |
|
spodumene, and ureyite |
|
T = 24 C |
|
pyroxene |
|
9.745 8.899 5.251 90 105.63 90 C2/c |
|
atom x y z B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Si .2862 .0933 .2293 .00055 .00071 .00256 -.00003 .00025 -.00010 |
|
Mg1 0 .9082 1/4 .00075 .00075 .00246 0 .00009 0 |
|
Ca2 0 .3015 1/4 .00180 .00115 .00424 0 -.00033 0 |
|
O1 .1156 .0873 .1422 .00061 .00125 .00355 .00006 .00011 .00017 |
|
O2 .3611 .25 .3180 .00151 .00095 .00497 -.00055 .00029 -.00009 |
|
O3 .3505 .0176 .9953 .00092 .00153 .00341 .00000 .00052 -.00069 |
|
|
| Download AMC data (View Text File)
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Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Diopside |
|
Cameron M, Sueno S, Prewitt C T, Papike J J |
|
American Mineralogist 58 (1973) 594-618 |
|
High-temperature crystal chemistry of acmite, diopside, hedenbergite, jadeite, |
|
spodumene, and ureyite |
|
T = 400 C |
|
pyroxene |
|
9.776 8.979 5.267 90 105.94 90 C2/c |
|
atom x y z B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Si .2862 .0929 .2294 .00194 .00219 .00911 -.00014 .00066 -.00022 |
|
Mg1 0 .9072 1/4 .00285 .00270 .00880 0 .00065 0 |
|
Ca2 0 .3008 1/4 .00491 .00291 .01229 0 -.00053 0 |
|
O1 .1160 .0868 .1424 .00209 .00355 .01161 .00003 .00069 .00042 |
|
O2 .3611 .2486 .3163 .00465 .00302 .01386 -.00117 .00136 -.00085 |
|
O3 .3501 .0165 .9961 .00285 .00411 .01314 -.00008 .00184 -.00180 |
|
|
| Download AMC data (View Text File)
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Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Diopside |
|
Cameron M, Sueno S, Prewitt C T, Papike J J |
|
American Mineralogist 58 (1973) 594-618 |
|
High-temperature crystal chemistry of acmite, diopside, hedenbergite, jadeite, |
|
spodumene, and ureyite |
|
T = 700 C |
|
pyroxene |
|
9.799 9.029 5.274 90 106 90 C2/c |
|
atom x y z B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Si .2861 .0925 .2294 .00256 .00349 .01313 -.00032 .00173 -.00032 |
|
Mg1 0 .9069 1/4 .00367 .00454 .01361 0 .00167 0 |
|
Ca2 0 .3005 1/4 .00726 .00468 .01834 0 -.00034 0 |
|
O1 .1164 .0864 .1423 .00286 .00559 .01701 -.00003 .00212 .00008 |
|
O2 .3604 .2477 .3149 .00632 .00452 .02049 -.00183 .00257 -.00089 |
|
O3 .3495 .0157 .9971 .00402 .00641 .01674 -.00016 .00319 -.00291 |
|
|
| Download AMC data (View Text File)
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Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Diopside |
|
Cameron M, Sueno S, Prewitt C T, Papike J J |
|
American Mineralogist 58 (1973) 594-618 |
|
High-temperature crystal chemistry of acmite, diopside, hedenbergite, jadeite, |
|
spodumene, and ureyite |
|
T = 850 C |
|
pyroxene |
|
9.806 9.05 5.28 90 106 90 C2/c |
|
atom x y z B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Si .2861 .0925 .2293 .00313 .00393 .01076 -.00030 .00150 -.00054 |
|
Mg1 0 .9066 1/4 .00472 .00521 .01249 0 .00182 0 |
|
Ca2 0 .3003 1/4 .00868 .00521 .01765 0 -.00054 0 |
|
O1 .1161 .0863 .1418 .00325 .00643 .01609 -.00001 .00167 .00043 |
|
O2 .3607 .2468 .3144 .00782 .00512 .02066 -.00225 .00257 -.00080 |
|
O3 .3492 .0151 .9976 .00467 .00745 .01495 .00004 .00274 -.00351 |
|
|
| Download AMC data (View Text File)
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Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Diopside |
|
Cameron M, Sueno S, Prewitt C T, Papike J J |
|
American Mineralogist 58 (1973) 594-618 |
|
High-temperature crystal chemistry of acmite, diopside, hedenbergite, jadeite, |
|
spodumene, and ureyite |
|
T = 1000 C |
|
pyroxene |
|
9.822 9.081 5.285 90 105.98 90 C2/c |
|
atom x y z B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Si .2859 .0924 .2292 .00337 .00464 .01349 -.00030 .00184 -.00039 |
|
Mg1 0 .9063 1/4 .00551 .00613 .01529 0 .00190 0 |
|
Ca2 0 .3001 1/4 .01028 .00628 .02088 0 -.00104 0 |
|
O1 .1164 .0864 .1423 .00387 .00740 .01888 -.00007 .00176 .00020 |
|
O2 .3607 .2464 .3143 .00858 .00613 .02521 -.00241 .00278 -.00172 |
|
O3 .3487 .0146 -.0024 .00527 .00837 .01751 .00029 .00325 -.00376 |
|
|
| Download AMC data (View Text File)
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Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Ferrosilite |
|
Smyth J R |
|
American Mineralogist 58 (1973) 636-648 |
|
An orthopyroxene structure up to 850 C |
|
T = 20 C |
|
18.337 8.971 5.232 90 90 90 Pbca |
|
atom x y z occ B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Sia .27182 .33967 .05188 .00033 .00153 .00520 -.00007 .00028 -.00038 |
|
Sib .47391 .33560 .79182 .00029 .00167 .00450 .00005 -.00002 .00025 |
|
Mg1 .37546 .65459 .87652 .574 .00041 .00164 .00477 .00000 -.00011 .00002 |
|
Fe1 .37546 .65459 .87652 .425 .00041 .00164 .00477 .00000 -.00011 .00002 |
|
Fe2 .37779 .48398 .39643 .906 .00041 .00223 .00529 -.00010 -.00052 .00011 |
|
Mg2 .37779 .48398 .39643 .062 .00041 .00223 .00529 -.00010 -.00052 .00011 |
|
Ca2 .37779 .48398 .39643 .032 .00041 .00223 .00529 -.00010 -.00052 .00011 |
|
O1a .18380 .33760 .0441 .00024 .00166 .00648 -.00001 -.00010 -.00011 |
|
O2a .31130 .49910 .0570 .00062 .00165 .00763 -.00022 -.00020 .00030 |
|
O3a .30230 .23470 -.1790 .00033 .00312 .00572 -.00029 .00012 -.00219 |
|
O1b .56230 .33610 .7910 .00025 .00238 .00475 -.00001 -.00021 .00037 |
|
O2b .43400 .48420 .6965 .00037 .00239 .00701 .00001 .00038 .00059 |
|
O3b .44750 .20340 .5880 .00030 .00338 .00368 .00031 -.00024 -.00104 |
|
|
| Download AMC data (View Text File)
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Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Ferrosilite |
|
Smyth J R |
|
American Mineralogist 58 (1973) 636-648 |
|
An orthopyroxene structure up to 850 C |
|
T = 175 C |
|
note temperature factors for O1b appear incorrect |
|
18.364 8.988 5.238 90 90 90 Pbca |
|
atom x y z occ B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Mg1 .3754 .6543 .8783 .596 .000583 .002701 .006714 -.000084 -.000135 -.000074 |
|
Fe1 .3754 .6543 .8783 .403 .000583 .002701 .006714 -.000084 -.000135 -.000074 |
|
Fe2 .3777 .4844 .3715 .929 .000782 .003912 .008992 -.000065 -.000789 .000043 |
|
Mg2 .3777 .4844 .3715 .039 .000782 .003912 .008992 -.000065 -.000789 .000043 |
|
Ca2 .3777 .4844 .3715 .032 .000782 .003912 .008992 -.000065 -.000789 .000043 |
|
Sia .2719 .3399 .0531 .000574 .002443 .008864 .000000 .000000 .000000 |
|
Sib .4740 .3356 .7917 .000669 .002702 .007043 -.000013 .000015 .000060 |
|
O1a .1834 .3374 .0454 .000724 .002893 .005861 -.000069 -.000110 -.000679 |
|
O2a .3114 .4980 .0616 .000777 .004073 .006437 -.000204 -.000125 -.001810 |
|
O3a .3025 .2353 -.1807 .000704 .005738 .011852 -.000807 .000111 .001840 |
|
O1b .5623 .3363 .7879 .000347 .003320 .006454 -.000225 -.000055 -.000378 |
|
O2b .4341 .4847 .6994 .000622 .004195 .006941 .000042 .000881 -.000909 |
|
O3b .4477 .2043 .5858 .000469 .004462 .012470 -.000278 -.000202 -.002190 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Ferrosilite |
|
Smyth J R |
|
American Mineralogist 58 (1973) 636-648 |
|
An orthopyroxene structure up to 850 C |
|
T = 280 C |
|
18.371 9 5.242 90 90 90 Pbca |
|
atom x y z occ B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Sia .2720 .3394 .0542 .00057 .00338 .00980 .00001 .00016 -.00020 |
|
Sib .4741 .3358 .7907 .00074 .00334 .00874 .00008 .00008 .00029 |
|
Mg1 .3753 .6540 .8799 .594 .00064 .00376 .00813 -.00008 -.00038 .00017 |
|
Fe1 .3753 .6540 .8799 .406 .00064 .00376 .00813 -.00008 -.00038 .00017 |
|
Fe2 .3776 .4848 .3738 .925 .00092 .00499 .01151 -.00017 -.00113 .00019 |
|
Mg2 .3776 .4848 .3738 .042 .00092 .00499 .01151 -.00017 -.00113 .00019 |
|
Ca2 .3776 .4848 .3738 .032 .00092 .00499 .01151 -.00017 -.00113 .00019 |
|
O1a .1832 .3376 .0476 .00072 .00360 .00794 -.00039 -.00053 -.00055 |
|
O2a .3116 .4967 .0634 .00095 .00488 .00938 .00028 .00033 -.00282 |
|
O3a .3024 .2367 -.1805 .00071 .00615 .01464 -.00084 -.00045 .00240 |
|
O1b .5624 .3366 .7867 .00089 .00374 .00902 -.00015 -.00063 -.00038 |
|
O2b .4342 .4845 .6997 .00080 .00392 .00720 .00004 .00121 -.00224 |
|
O3b .4477 .2059 .5831 .00055 .00545 .01367 -.00001 -.00062 -.00149 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Ferrosilite |
|
Smyth J R |
|
American Mineralogist 58 (1973) 636-648 |
|
An orthopyroxene structure up to 850 C |
|
T = 500 C |
|
18.429 9.028 5.26 90 90 90 Pbca |
|
atom x y z occ B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Sia .2719 .3392 .0572 .00074 .00458 .01369 -.00007 .00025 -.00033 |
|
Sib .4745 .3362 .7874 .00100 .00418 .01132 .00005 .00012 .00013 |
|
Mg1 .3752 .6532 .8841 .576 .00095 .00539 .01186 -.00012 -.00038 -.00022 |
|
Fe1 .3752 .6532 .8841 .423 .00095 .00539 .01186 -.00012 -.00038 -.00022 |
|
Fe2 .3772 .4850 .3777 .909 .00148 .00680 .01561 -.00021 -.00163 .00032 |
|
Mg2 .3772 .4850 .3777 .059 .00148 .00680 .01561 -.00021 -.00163 .00032 |
|
Ca2 .3772 .4850 .3777 .032 .00148 .00680 .01561 -.00021 -.00163 .00032 |
|
O1a .1841 .3377 .0522 .00085 .00521 .00883 .00010 -.00020 -.00048 |
|
O2a .3120 .4952 .0684 .00149 .00484 .01783 .00086 -.00002 -.00357 |
|
O3a .3019 .2374 -.1778 .00094 .01010 .01835 -.00142 -.00009 .00258 |
|
O1b .5627 .3384 .7859 .00133 .00551 .00957 -.00010 -.00081 -.00031 |
|
O2b .4345 .4831 .7031 .00134 .00515 .01200 -.00017 .00099 -.00159 |
|
O3b .4481 .2112 .5757 .00068 .00886 .01946 -.00027 -.00055 -.00373 |
|
|
| Download AMC data (View Text File)
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|
| |
|
Ferrosilite |
|
Smyth J R |
|
American Mineralogist 58 (1973) 636-648 |
|
An orthopyroxene structure up to 850 C |
|
T = 700 C |
|
18.483 9.053 5.28 90 90 90 Pbca |
|
atom x y z occ B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Sia .2723 .3389 .0604 .00107 .00544 .01490 -.00018 .00013 -.00064 |
|
Sib .4749 .3365 .7833 .00119 .00726 .01101 -.00080 -.00077 -.00047 |
|
Mg1 .3746 .6520 .8879 .512 .00145 .00655 .01393 -.00011 -.00048 -.00026 |
|
Fe1 .3746 .6520 .8879 .488 .00145 .00655 .01393 -.00011 -.00048 -.00026 |
|
Fe2 .3769 .4860 .3832 .844 .00212 .00900 .02084 -.00036 -.00201 .00092 |
|
Mg2 .3769 .4860 .3832 .124 .00212 .00900 .02084 -.00036 -.00201 .00092 |
|
Ca2 .3769 .4860 .3832 .032 .00212 .00900 .02084 -.00036 -.00201 .00092 |
|
O1a .1841 .3377 .0578 .00230 .00342 .01129 .00264 .00114 -.00065 |
|
O2a .3124 .4945 .0730 .00215 .00688 .01747 .00088 .00121 -.00257 |
|
O3a .3007 .2380 -.1765 .00122 .01228 .02477 -.00061 -.00063 .00560 |
|
O1b .5617 .3400 .7810 .00175 .00659 .01157 .00014 .00000 -.00094 |
|
O2b .4345 .4843 .7045 .00182 .00739 .01837 .00059 .00160 .00026 |
|
O3b .4494 .2152 .5672 .00113 .01159 .02200 -.00038 -.00004 -.00287 |
|
|
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View JMOL 3-D Structure
|
| |
|
Ferrosilite |
|
Smyth J R |
|
American Mineralogist 58 (1973) 636-648 |
|
An orthopyroxene structure up to 850 C |
|
T = 850 C |
|
18.546 9.081 5.298 90 90 90 Pbca |
|
atom x y z occ Biso B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Mg1 .3746 .6514 .8919 .493 .00044 .00921 .01838 -.00031 -.00084 .00058 |
|
Fe1 .3746 .6514 .8919 .507 .00044 .00921 .01838 -.00031 -.00084 .00058 |
|
Fe2 .3767 .4856 .3905 .143 .00166 .01238 .02322 -.00024 -.00251 .00166 |
|
Mg2 .3767 .4856 .3905 .825 .00166 .01238 .02322 -.00024 -.00251 .00166 |
|
Ca2 .3767 .4856 .3905 .032 .00166 .01238 .02322 -.00024 -.00251 .00166 |
|
Sia .2720 .3389 .0644 .00095 .00846 .01348 .00010 -.00060 -.00024 |
|
Sib .4750 .3372 .7784 .00076 .00830 .01581 .00065 -.00001 .00083 |
|
O1a .1841 .3374 .0550 4.17 |
|
O2a .3126 .4950 .0773 3.13 |
|
O3a .2987 .2394 -.1724 3.11 |
|
O1b .5621 .3410 .7746 .00301 .01551 .02317 .00145 -.00388 .00171 |
|
O2b .4348 .4844 .7133 3.08 |
|
O3b .4504 .2228 .5529 3.49 |
|
|
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|
| |
|
Tremolite |
|
Sueno S, Cameron M, Papike J J, Prewitt C T |
|
American Mineralogist 58 (1973) 649-664 |
|
The high temperature crystal chemistry of tremolite |
|
T = 400 C |
|
9.86 18.118 5.285 90 104.57 90 C2/m |
|
atom x y z B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Si1 .2798 .0839 .2955 .00223 .00049 .00875 -.00009 .00140 -.00007 |
|
Si2 .2882 .1707 .8032 .00215 .00055 .00818 -.00022 .00158 -.00013 |
|
Mg1 0 .0877 1/2 .00312 .00066 .01060 0 .00220 0 |
|
Mg2 0 .1770 0 .00301 .00064 .00967 0 .00240 0 |
|
Mg3 0 0 0 .00307 .00060 .01012 0 .00173 0 |
|
Ca4 0 .2776 1/2 .00521 .00088 .01925 0 .00676 0 |
|
O1 .1117 .0862 .2171 .00250 .00072 .01208 -.00003 .00189 -.00013 |
|
O2 .1190 .1712 .7235 .00236 .00087 .01166 -.00005 .00153 -.00018 |
|
OH3 .1104 0 .7157 .00385 .00087 .01257 0 .00240 0 |
|
O4 .3658 .2470 .7951 .00471 .00077 .01608 -.00076 .00372 -.00034 |
|
O5 .3451 .1326 .0950 .00334 .00117 .01015 -.00007 .00181 .00107 |
|
O6 .3429 .1192 .5844 .00366 .00112 .01043 .00008 .00204 -.00096 |
|
O7 .3354 0 .2946 .00370 .00053 .02130 0 .00345 0 |
|
|
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|
| |
|
Tremolite |
|
Sueno S, Cameron M, Papike J J, Prewitt C T |
|
American Mineralogist 58 (1973) 649-664 |
|
The high temperature crystal chemistry of tremolite |
|
T = 700 C |
|
9.898 18.19 5.296 90 104.46 90 C2/m |
|
atom x y z B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Si1 .2791 .0837 .2945 .00313 .00056 .01387 -.00016 .00316 -.00002 |
|
Si2 .2880 .1702 .8027 .00317 .00069 .01338 -.00029 .00342 -.00014 |
|
Mg1 0 .0878 1/2 .00465 .00089 .01437 0 .00440 0 |
|
Mg2 0 .1776 0 .00449 .00083 .01568 0 .00443 0 |
|
Mg3 0 0 0 .00508 .00083 .01154 0 .00374 0 |
|
Ca4 0 .2778 1/2 .00796 .00112 .03078 0 .01133 0 |
|
O1 .1118 .0863 .2175 .00391 .00101 .01720 -.00006 .00334 -.00014 |
|
O2 .1198 .1713 .7235 .00401 .00113 .01644 .00008 .00353 -.00020 |
|
OH3 .1106 0 .7179 .00652 .00101 .01856 0 .00585 0 |
|
O4 .3662 .2461 .7958 .00690 .00094 .02501 -.00096 .00649 -.00080 |
|
O5 .3441 .1316 .0936 .00518 .00155 .01778 -.00007 .00433 .00167 |
|
O6 .3420 .1194 .5820 .00470 .00157 .01608 .00018 .00252 -.00147 |
|
O7 .3349 0 .2957 .00595 .00045 .03711 0 .00519 0 |
|
|
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View JMOL 3-D Structure
|
| |
|
Tremolite |
|
Cameron M, Gibbs G V |
|
American Mineralogist 58 (1973) 879-888 |
|
The crystal structure and bonding of fluor-tremolite: A comparison with hydroxyl |
|
tremolite |
|
9.787 18.004 5.263 90 104.44 90 C2/m |
|
atom x y z B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Si1 .2829 .0834 .2960 .00087 .00026 .00257 -.00006 .00071 .00010 |
|
Si2 .2900 .1707 .8041 .00085 .00037 .00206 -.00005 -.00007 .00011 |
|
Mg1 0 .0885 .5 .00094 .00042 .00309 0 -.00018 0 |
|
Mg2 0 .1760 0 .00197 .00040 .00408 0 .00101 0 |
|
Mg3 0 0 0 .00105 .00024 .00489 0 .00019 0 |
|
Ca4 0 .2771 .5 .00249 .00066 .00680 0 .00262 0 |
|
O1 .1126 .0847 .2179 .00118 .00038 .00501 .00009 .00009 .00001 |
|
O2 .1187 .1702 .7239 .00210 .00049 .00382 -.00001 .00095 -.00018 |
|
F3 .1020 0 .7124 .00122 .00071 .00580 0 .00088 0 |
|
O4 .3644 .2484 .7907 .00167 .00042 .00570 -.00022 .00048 -.00028 |
|
O5 .3471 .1351 .1001 .00194 .00040 .00570 .00012 .00040 .00072 |
|
O6 .3444 .1197 .5857 .00098 .00074 .00420 .00024 .00003 -.00004 |
|
O7 .3408 0 .2922 .00226 .00070 .00884 0 .00234 0 |
|
|
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|
| |
|
Fluorophlogopite |
| |
Hazen R M, Burnham C W |
|
American Mineralogist 58 (1973) 889-900 |
|
The crystal structures of one-layer phlogopite and annite |
|
5.3078 9.1901 10.1547 90 100.08 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) |
|
Al .5752 .1668 .2254 .262 .0041 .0011 .0022 -.0001 .0004 -.0001 |
|
Si .5752 .1668 .2254 .738 .0041 .0011 .0022 -.0001 .0004 -.0001 |
|
Mg1 0 .5 .5 .0037 .0009 .0028 0 .0008 0 |
|
Mg2 0 .8315 .5 .0037 .0009 .0029 0 .0007 0 |
|
K 0 0 0 .770 .0205 .0066 .0071 0 .0013 0 |
|
Na 0 0 0 .160 .0205 .0066 .0071 0 .0013 0 |
|
Ba 0 0 0 .050 .0205 .0066 .0071 0 .0013 0 |
|
O1 .8248 .2307 .1677 .0104 .0038 .0038 -.0019 .0013 -.0002 |
|
O2 .5180 0 .1675 .0149 .0026 .0028 0 -.0001 0 |
|
O3 .6297 .1664 .3902 .0047 .0011 .0026 .0000 .0008 -.0002 |
|
OH .1330 0 .4008 .350 .0061 .0017 .0029 0 .0008 0 |
|
F .1330 0 .4008 .650 .0061 .0017 .0029 0 .0008 0 |
|
|
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|
| |
|
Annite |
|
Hazen R M, Burnham C W |
|
American Mineralogist 58 (1973) 889-900 |
|
The crystal structures of one-layer phlogopite and annite |
|
5.3860 9.3241 10.2683 90 100.63 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) |
|
Al .5703 .1665 .2246 .298 .0075 .0024 .0036 -.0001 .0016 -.0001 |
|
Si .5703 .1665 .2246 .702 .0075 .0024 .0036 -.0001 .0016 -.0001 |
|
Fe1 0 .5 .5 .81 .0070 .0018 .0040 0 .0022 0 |
|
Ti1 0 .5 .5 .07 .0070 .0018 .0040 0 .0022 0 |
|
Mg1 0 .5 .5 .04 .0070 .0018 .0040 0 .0022 0 |
|
Mn1 0 .5 .5 .01 .0070 .0018 .0040 0 .0022 0 |
|
Al1 0 .5 .5 .03 .0070 .0018 .0040 0 .0022 0 |
|
Fe2 0 .8332 .5 .81 .0061 .0028 .0039 0 .0014 0 |
|
Ti2 0 .8332 .5 .07 .0061 .0028 .0039 0 .0014 0 |
|
Mg2 0 .8332 .5 .04 .0061 .0028 .0039 0 .0014 0 |
|
Mn2 0 .8332 .5 .01 .0061 .0028 .0039 0 .0014 0 |
|
Al2 0 .8332 .5 .03 .0061 .0028 .0039 0 .0014 0 |
|
K 0 0 0 .88 .0277 .0100 .0116 0 .0014 0 |
|
Na 0 0 0 .07 .0277 .0100 .0166 0 .0014 0 |
|
Ca 0 0 0 .03 .0277 .0100 .0166 0 .0014 0 |
|
O1 .8031 .2457 .1670 .0140 .0070 .0050 -.0028 .0025 -.0001 |
|
O2 .5427 0 .1684 .0213 .0040 .0055 0 .0022 0 |
|
O3 .6291 .1674 .3894 .0109 .0035 .0040 -.0004 .0017 -.0001 |
|
O4 .1239 0 .3931 .175 .0138 .0037 .0040 0 .0017 0 |
|
OH .1239 0 .3931 .690 .0138 .0037 .0040 0 .0017 0 |
|
F .1239 0 .3931 .110 .0138 .0037 .0040 0 .0017 0 |
|
Cl .1239 0 .3931 .025 .0138 .0037 .0040 0 .0017 0 |
|
|
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|
| |
|
Howieite |
|
Wenk H R |
|
American Mineralogist 59 (1974) 86-97 |
|
Howieite, a new type of chain silicate |
|
10.170 9.774 9.589 91.22 70.76 108.09 P-1 |
|
atom x y z occ B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Si11 -.27392 .08663 .01664 .96 .00117 .00183 .00128 .00055 -.00023 .00009 |
|
Ti11 -.27392 .08663 .01664 .04 .00117 .00183 .00128 .00055 -.00023 .00009 |
|
Si12 -.27312 .07690 .32831 .00131 .00219 .00126 .00045 -.00044 -.00040 |
|
Si21 .00065 .22071 .41972 .00134 .00185 .00127 .00083 -.00036 -.00015 |
|
Si22 -.00205 .21802 -.26243 .00136 .00192 .00110 .00072 -.00046 -.00019 |
|
Si31 .27037 .33955 -.16660 .00095 .00222 .00141 .00075 -.00039 -.00025 |
|
Si32 .27346 .34722 .14394 .00136 .00251 .00122 .00122 -.00022 -.00019 |
|
Fe11 -.45599 .29345 .23699 .00155 .00302 .00191 .00087 -.00072 -.00005 |
|
Fe12 -.46434 .26095 -.42833 .00101 .00175 .00129 .00048 -.00026 -.00011 |
|
Fe13 -.46138 .27582 -.09654 .00160 .00307 .00155 .00106 -.00038 -.00018 |
|
Fe21 -.15485 .42838 .30607 .00121 .00233 .00138 .00050 -.00022 .00003 |
|
Mn22 -.15716 .42405 -.36488 .695 .00127 .00252 .00154 .00068 -.00032 -.00026 |
|
Mg22 -.15716 .42405 -.36488 .225 .00127 .00252 .00154 .00068 -.00032 -.00026 |
|
Al22 -.15716 .42405 -.36488 .080 .00127 .00252 .00154 .00068 -.00032 -.00026 |
|
Mn23 -.14897 .43047 -.03362 .795 .00087 .00193 .00132 .00038 -.00035 -.00006 |
|
Al23 -.14897 .43047 -.03362 .230 .00087 .00193 .00132 .00038 -.00035 -.00006 |
|
Na 0 0 0 .00749 .01429 .00756 .00859 .00039 .00306 |
|
O11 .4140 .0524 -.0256 .0018 .0034 .0050 .0004 -.0013 -.0001 |
|
O12 .3627 .0755 .3153 .0065 .0041 .0067 .0012 -.0022 .0005 |
|
O13 .3960 .0723 -.4100 .0022 .0017 .0029 .0000 .0002 .0000 |
|
O21 -.3179 .2321 .0248 .0023 .0018 .0026 .0007 -.0007 .0007 |
|
O22 -.3285 .2176 .3597 .0019 .0018 .0026 .0008 -.0002 .0003 |
|
O23 -.3408 .2244 -.3133 .0018 .0030 .0027 .0010 -.0006 -.0001 |
|
O31 -.0361 .3832 .0989 .0013 .0027 .0026 .0007 -.0005 .0002 |
|
O32 -.0277 .3742 .4293 .0019 .0025 .0025 .0011 -.0009 -.0004 |
|
O33 -.0300 .3714 -.2481 .0019 .0021 .0018 .0010 -.0004 .0000 |
|
O41 .2651 -.4892 .1604 .0023 .0029 .0018 .0017 -.0007 -.0001 |
|
O42 .2857 -.4587 .4857 .0022 .0038 .0026 .0014 -.0009 -.0002 |
|
O43 .2676 -.4960 -.1790 .0024 .0028 .0026 .0014 -.0003 -.0005 |
|
O51 -.4313 -.3249 .2404 .0013 .0035 .0028 .0010 -.0006 -.0005 |
|
O52 -.4484 -.3462 -.4530 .0058 .0057 .0031 .0036 -.0025 -.0010 |
|
O53 -.4364 -.3414 -.1071 .0014 .0034 .0026 .0011 -.0001 .0004 |
|
O61 -.1288 .0996 .3781 .0025 .0030 .0040 .0010 -.0024 -.0005 |
|
O62 -.1342 .0952 -.1351 .0019 .0032 .0021 .0008 .0000 .0002 |
|
O71 .1601 .2391 .2938 .0025 .0035 .0020 .0015 -.0005 -.0001 |
|
O72 .1506 .2300 -.2338 .0024 .0033 .0033 .0013 -.0016 -.0014 |
|
O8 -.2084 .0703 .1478 .0018 .0038 .0020 .0014 -.0009 -.0006 |
|
O9 .0047 .1631 -.4239 .0029 .0031 .0010 .0016 -.0005 -.0002 |
|
O10 .2094 .2782 .0107 .0024 .0037 .0015 .0015 -.0003 -.0002 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Clinohypersthene |
| |
Smyth J R |
|
American Mineralogist 59 (1974) 1069-1082 |
|
The high temperature crystal chemistry of clinohypersthene |
|
T = 20 C |
|
9.691 8.993 5.231 90 108.61 90 P2_1/c |
|
atom x y z occ Biso B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Fe1 .2506 .6539 .2263 .503 .34 .000611 .000814 .002942 .00014 .00073 .00032 |
|
Mg1 .2506 .6539 .2263 .497 .34 .000611 .000814 .002942 .00014 .00073 .00032 |
|
Fe2 .2569 .0154 .2230 .834 .54 .001480 .001823 .004830 .00023 .00039 .00009 |
|
Mg2 .2569 .0154 .2230 .134 .54 .001480 .001823 .004830 .00023 .00039 .00009 |
|
Ca2 .2569 .0154 .2230 .032 .54 .001480 .001823 .004830 .00023 .00039 .00009 |
|
SiA .0439 .3396 .2894 .25 .000388 .000965 .003298 .00002 .00046 -.00008 |
|
SiB .5524 .8355 .2377 .23 .000368 .000298 .003197 .00013 .00016 -.00067 |
|
O1A .8679 .3378 .1812 .39 .000426 .001616 .004940 -.00033 .00022 .00024 |
|
O2A .1235 .4976 .3354 .46 .001039 .001359 .007143 -.00081 .00154 -.00014 |
|
O3A .1039 .2703 .5929 .49 .001195 .002201 .004401 -.00040 .00124 .00071 |
|
O1B .3762 .8363 .1332 .48 .001145 .001155 .006332 -.00012 .00039 .00059 |
|
O2B .6313 .9838 .3822 .59 .002388 .001681 .005076 -.00013 .00178 -.00055 |
|
O3B .6054 .7007 .4724 .39 .002834 .001608 .004999 .00205 .00296 .00180 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Clinohypersthene |
| |
Smyth J R |
|
American Mineralogist 59 (1974) 1069-1082 |
|
The high temperature crystal chemistry of clinohypersthene |
|
T = 200 C |
|
9.709 9.008 5.234 90 108.80 90 P2_1/c |
|
atom x y z occ Biso B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Mg1 .2502 .6535 .2278 .520 .75 .002006 .003429 .006215 .00019 .00241 .00082 |
|
Fe1 .2502 .6535 .2278 .480 .75 .002006 .003429 .006215 .00019 .00241 .00082 |
|
Fe2 .2566 .0151 .2251 .852 1.04 .003386 .003805 .008207 .00042 .00208 .00031 |
|
Mg2 .2566 .0151 .2251 .116 1.04 .003386 .003805 .008207 .00042 .00208 .00031 |
|
Ca2 .2566 .0151 .2251 .032 1.04 .003386 .003805 .008207 .00042 .00208 .00031 |
|
SiA .0440 .3395 .2882 .71 .001946 .002672 .006277 -.00061 .00132 -.00040 |
|
SiB .5519 .8358 .2393 .69 .002194 .002156 .007339 -.00135 .00210 -.00102 |
|
O1A .8690 .3391 .1757 1.2 .003399 .003992 .009445 .00011 .00116 .00189 |
|
O2A .1257 .4939 .3416 .9 .001906 .003139 .011057 -.00007 .00280 -.00039 |
|
O3A .1035 .2660 .5874 1.0 .001731 .004085 .011697 -.00089 .00182 -.00216 |
|
O1B .3752 .8370 .1345 1.0 .003528 .003806 .004481 -.00078 .00139 -.00074 |
|
O2B .6323 .9809 .3829 1.4 .004292 .005206 .013643 -.00191 .00588 -.00053 |
|
O3B .6045 .7047 .4758 .6 .001608 .002791 .002636 -.00093 .00019 -.00083 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Clinohypersthene |
| |
Smyth J R |
|
American Mineralogist 59 (1974) 1069-1082 |
|
The high temperature crystal chemistry of clinohypersthene |
|
T = 400 C |
|
9.720 9.027 5.248 90 100.88 90 P2_1/c |
|
atom x y z occ Biso B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Mg1 .2501 .6529 .2297 .522 1.07 .003641 .003024 .011965 .00151 .00333 .00167 |
|
Fe1 .2501 .6529 .2297 .478 1.07 .003641 .003024 .011965 .00151 .00333 .00167 |
|
Fe2 .2553 .0146 .2263 .854 1.46 .004866 .004352 .012260 .00056 .00164 -.00026 |
|
Mg2 .2553 .0146 .2263 .114 1.46 .004866 .004352 .012260 .00056 .00164 -.00026 |
|
Ca2 .2553 .0146 .2263 .032 1.46 .004866 .004352 .012260 .00056 .00164 -.00026 |
|
SiA .0442 .3391 .2845 .89 .002379 .003626 .007909 .00011 .00214 .00030 |
|
SiB .5512 .8364 .2432 .96 .003873 .002699 .008521 -.00100 .00291 -.00060 |
|
O1A .8691 .3388 .1748 1.1 .004618 .003003 .007735 .00141 .00168 .00179 |
|
O2A .1248 .4926 .3429 1.3 .004958 .001893 .017008 .00033 .00419 -.00304 |
|
O3A .1019 .2636 .5811 1.2 .003322 .003034 .016686 -.00006 .00363 -.00227 |
|
O1B .3753 .8378 .1345 1.0 .003698 .003650 .006743 -.00248 .00186 -.00086 |
|
O2B .6327 .9827 .3812 1.8 .004777 .007851 .012150 -.00107 .00269 .00413 |
|
O3B .6023 .7081 .4828 .8 .007482 .002667 .012787 .00099 .00769 .00020 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Clinohypersthene |
| |
Smyth J R |
|
American Mineralogist 59 (1974) 1069-1082 |
|
The high temperature crystal chemistry of clinohypersthene |
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T = 600 C |
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9.762 9.046 5.268 90 109.16 90 P2_1/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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Mg1 .2499 .6520 .2333 .507 1.83 .005684 .005000 .017576 -.00308 .00192 .00079 |
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Fe1 .2499 .6520 .2333 .493 1.83 .005684 .005000 .017576 -.00308 .00192 .00079 |
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Fe2 .2534 .0141 .2296 .839 2.16 .007707 .005459 .018326 -.00147 .00220 -.00022 |
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Mg2 .2534 .0141 .2296 .129 2.16 .007707 .005459 .018326 -.00147 .00220 -.00022 |
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Ca2 .2534 .0141 .2296 .032 2.16 .007707 .005459 .018326 -.00147 .00220 -.00022 |
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SiA .0435 .3405 .2833 1.05 .003055 .002076 .013328 -.00146 .00141 .00054 |
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SiB .5503 .8359 .2444 1.66 .004562 .007588 .011230 .00153 .00384 -.00353 |
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O1A .8681 .3431 .1656 1.3 .005626 .003258 .014104 -.00205 .00548 .00191 |
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O2A .1271 .4918 .3394 1.9 .004325 .004267 .028929 .00061 .00332 -.00874 |
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O3A .0997 .2623 .5801 2.0 .003049 .010054 .019043 -.00221 .00322 -.00576 |
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O1B .3783 .8325 .1361 1.9 .003417 .005797 .024729 .00121 .00237 -.00144 |
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O2B .6290 .9825 .3799 1.9 .008121 .002736 .029036 -.00187 .01060 -.00015 |
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O3B .6020 .7116 .4937 2.3 .006365 .010800 .020932 .00404 .00880 .00072 |
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Clinohypersthene |
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Smyth J R |
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American Mineralogist 59 (1974) 1069-1082 |
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The high temperature crystal chemistry of clinohypersthene |
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T = 700 C |
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9.794 9.057 5.279 90 109.35 90 P2_1/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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Mg1 .2466 .6522 .2319 .524 1.53 .005064 .004030 .015973 -.00176 .00244 .00161 |
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Fe1 .2466 .6522 .2319 .476 1.53 .005064 .004030 .015973 -.00176 .00244 .00161 |
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Fe2 .2539 .0142 .2326 .857 2.36 .007348 .007523 .019611 .00349 .00211 .00610 |
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Mg2 .2539 .0142 .2326 .112 2.36 .007348 .007523 .019611 .00349 .00211 .00610 |
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Ca2 .2539 .0142 .2326 .032 2.36 .007348 .007523 .019611 .00349 .00211 .00610 |
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SiA .0431 .3479 .2783 1.26 |
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SiB .5514 .8280 .2520 1.44 .007596 .008209 .025025 -.00480 .01058 -.00856 |
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O1A .8624 .3326 .1567 1.5 |
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O2A .1241 .4916 .3429 1.6 |
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O3A .1035 .2631 .5666 1.9 .006323 .002895 .027413 -.00042 .01023 .00111 |
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O1B .3828 .8406 .1457 2.3 |
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O2B .6325 .9841 .3795 2.0 |
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O3B .6001 .7129 .5048 2.2 .002523 .009647 .023550 .00197 .00223 -.00819 |
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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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|
Clinohypersthene |
| |
Smyth J R |
|
American Mineralogist 59 (1974) 1069-1082 |
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The high temperature crystal chemistry of clinohypersthene |
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T = 760 C |
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9.851 9.045 5.326 90 110.05 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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Mg1 0 .9006 .25 .521 1.92 .006007 .006100 .015020 .00000 .00185 .00000 |
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Fe1 0 .9006 .25 .479 1.92 .006007 .006100 .015020 .00000 .00185 .00000 |
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Fe2 0 .2628 .25 .853 2.80 .009516 .008437 .020258 .00000 .00264 .00000 |
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Mg2 0 .2628 .25 .115 2.80 .009516 .008437 .020258 .00000 .00264 .00000 |
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Ca2 0 .2628 .25 .032 2.80 .009516 .008437 .020258 .00000 .00264 .00000 |
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Si .2965 .0888 .2690 1.67 .005575 .004683 .017513 -.00057 .00453 -.00068 |
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O1 .1234 .0899 .1544 2.0 .006396 .006616 .014443 -.00082 .00260 .00018 |
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O2 .3788 .2407 .3630 2.6 .010469 .003972 .035168 -.00212 .01100 -.00404 |
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O3 .3510 .0092 .0483 3.8 .005681 .021741 .024268 .00121 .00469 -.00552 |
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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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