|
Scapolite |
| |
Levien L, Papike J J |
 |
American Mineralogist 61 (1976) 864-877 |
|
Scapolite crystal chemistry: Aluminum-silicon distributions, carbonate group |
|
disorder, and thermal expansion |
|
before heating |
|
_database_code_amcsd 0000527 |
|
12.069 12.069 7.581 90 90 90 *P4_2/n |
|
.25 .25 .25 |
|
atom x y z occ B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Na .6136 .5361 .7641 .625 .00328 .00283 .0105 .00167 -.00020 .00000 |
|
Ca .6136 .5361 .7641 .375 .00328 .00283 .0105 .00167 -.00020 .00000 |
|
Si1 .5892 .6592 .2469 .00077 .00079 .0035 -.00005 -.00012 -.00012 |
|
Al2 .9097 .1659 .0492 .00095 .00119 .0030 .00008 .00024 .00011 |
|
Si3 .6626 .0854 .9619 .00091 .00112 .0027 .00001 -.00013 .00000 |
|
C .2600 .2300 .2400 .125 .0080 .0080 .0160 .0000 .0000 -.0001 |
|
Cl .75 .75 .75 .5 .0066 .0066 .0170 0 0 0 |
|
O1 .7084 .6016 .2523 .0010 .0023 .0071 .0002 .0002 .0001 |
|
O2 .9430 .1268 .2626 .0027 .0019 .0032 .0009 .0005 -.0003 |
|
O3 .6000 .1906 .0447 .0025 .0016 .0069 .0007 .0002 -.0007 |
|
O4 .7949 .0964 .9681 .0010 .0029 .0069 -.0004 -.0005 -.0000 |
|
O5 .5202 .6179 .0774 .0024 .0018 .0079 .0002 -.0028 -.0009 |
|
O6 .6216 .9783 .0775 .0015 .0018 .0071 -.0001 -.0007 .0013 |
|
O7 .27 .12 .25 .125 .0080 .0080 .0160 0 0 -.0001 |
|
O8 .36 .28 .24 .125 .0080 .0080 .0160 .0000 .0000 -.0001 |
|
O9 .17 .28 .24 .125 .0080 .0080 .0160 .0000 .0000 -.0001 |
|
|
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|
| |
|
Scapolite |
| |
Levien L, Papike J J |
|
American Mineralogist 61 (1976) 864-877 |
|
Scapolite crystal chemistry: Aluminum-silicon distributions, carbonate group |
|
disorder, and thermal expansion |
|
after heating |
|
_database_code_amcsd 0000528 |
|
12.082 12.082 7.576 90 90 90 *P4_2/n |
|
.25 .25 .25 |
|
atom x y z occ B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Na .6127 .5358 .7634 .625 .00321 .00303 .0121 .00164 -.0003 .0001 |
|
Ca .6127 .5358 .7634 .375 .00321 .00303 .0121 .00164 -.0003 .0001 |
|
Si1 .5891 .6595 .2472 .00087 .00091 .00400 -.00005 -.00005 .00001 |
|
Al2 .9097 .1662 .0487 .00101 .00119 .00340 -.00002 .00034 .00021 |
|
Si3 .6629 .0857 .9613 .00101 .00131 .00300 -.00005 -.00013 -.00018 |
|
C .2600 .2300 .2400 .125 .008 .008 .016 .0000 .0000 -.0001 |
|
Cl .75 .75 .75 .5 .0095 .0095 .0170 0 0 0 |
|
O1 .7080 .6011 .2525 .0013 .0020 .0083 .0004 -.0008 -.0002 |
|
O2 .9424 .1277 .2617 .0030 .0021 .0038 .0010 .0005 -.0003 |
|
O3 .6005 .1915 .0439 .0027 .0018 .0072 .0006 -.0001 -.0007 |
|
O4 .7953 .0974 .9685 .0013 .0033 .0070 -.0007 -.0004 .0002 |
|
O5 .5198 .6184 .0767 .0027 .0020 .0085 .0001 -.0019 -.0014 |
|
O6 .6216 .9788 .0766 .0020 .0021 .0084 -.0004 -.0002 .0024 |
|
O7 .2700 .1200 .25 .125 .0080 .0080 .0160 0 0 -.0001 |
|
O8 .3600 .2800 .2400 .125 .0080 .0080 .0160 .0000 .0000 -.0001 |
|
O9 .1700 .2800 .2400 .125 .0080 .0080 .0160 .0000 .0000 -.0001 |
|
|
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|
| |
|
Quartz |
 |
Levien L, Prewitt C T, Weidner D J |
|
American Mineralogist 65 (1980) 920-930 |
|
Structure and elastic properties of quartz at pressure |
|
P = 1 atm |
|
_database_code_amcsd 0000789 |
|
4.916 4.916 5.4054 90 90 120 *P3_221 |
|
0 0 .666666667 |
|
atom x y z B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Si .4697 0 0 .0093 .0078 .0049 .0039 -.00001 -.00002 |
|
O .4135 .2669 .1191 .0190 .0144 .0083 .0106 -.00250 -.0035 |
|
|
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|
| |
|
Quartz |
|
Levien L, Prewitt C T, Weidner D J |
|
American Mineralogist 65 (1980) 920-930 |
|
Structure and elastic properties of quartz at pressure |
|
P = 20.7 kbar |
|
_database_code_amcsd 0000790 |
|
4.8362 4.8362 5.3439 90 90 120 *P3_221 |
|
0 0 .666666667 |
|
atom x y z B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Si .4630 0 0 .0070 .0057 .0035 .0029 .0002 .0004 |
|
O .4111 .2795 .1095 .0148 .0108 .0076 .0075 -.0034 -.0029 |
|
|
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|
| |
|
Quartz |
|
Levien L, Prewitt C T, Weidner D J |
|
American Mineralogist 65 (1980) 920-930 |
|
Structure and elastic properties of quartz at pressure |
|
P = 37.6 kbar |
|
_database_code_amcsd 0000791 |
|
4.7736 4.7736 5.301 90 90 120 *P3_221 |
|
0 0 .666666667 |
|
atom x y z B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Si .4581 0 0 0.0079 0.0068 0.0035 0.0034 -0.0005 -0.0010 |
|
O .4079 .2867 .1039 0.0155 0.0123 0.0069 0.0075 -0.0040 -0.0032 |
|
|
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|
| |
|
Quartz |
|
Levien L, Prewitt C T, Weidner D J |
|
American Mineralogist 65 (1980) 920-930 |
|
Structure and elastic properties of quartz at pressure |
|
P = 48.6 kbar |
|
_database_code_amcsd 0000792 |
|
4.739 4.739 5.279 90 90 120 *P3_221 |
|
0 0 .666666667 |
|
atom x y z B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Si .4551 0 0 0.0087 0.0070 0.0039 0.0035 -0.0003 -0.0006 |
|
O .4061 .2912 .1012 0.0150 0.0128 0.0065 0.0078 -0.0042 -0.0031 |
|
|
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|
| |
|
Quartz |
|
Levien L, Prewitt C T, Weidner D J |
|
American Mineralogist 65 (1980) 920-930 |
|
Structure and elastic properties of quartz at pressure |
|
P = 55.8 kbar |
|
_database_code_amcsd 0000793 |
|
4.722 4.722 5.267 90 90 120 *P3_221 |
|
0 0 .666666667 |
|
atom x y z B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Si .4537 0 0 0.0082 0.0074 0.0036 0.0037 -0.0002 -0.0004 |
|
O .4047 .2926 .0998 0.0153 0.0117 0.0062 0.0079 -0.0032 -0.0030 |
|
|
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|
| |
|
Quartz |
|
Levien L, Prewitt C T, Weidner D J |
|
American Mineralogist 65 (1980) 920-930 |
|
Structure and elastic properties of quartz at pressure |
|
P = 61.4 kbar |
|
_database_code_amcsd 0000794 |
|
4.702 4.702 5.256 90 90 120 *P3_221 |
|
0 0 .666666667 |
|
atom x y z B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Si .4526 0 0 0.0084 0.0069 0.0039 0.0035 -0.0002 -0.0004 |
|
O .4034 .2952 .0987 0.0148 0.0121 0.0064 0.0080 -0.0027 -0.0026 |
|
|
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|
| |
|
Diopside |
|
Levien L, Prewitt C T |
|
American Mineralogist 66 (1981) 315-323 |
|
High-pressure structural study of diopside |
|
P = 1 atm |
|
pyroxene |
|
_database_code_amcsd 0000811 |
|
9.7456 8.9198 5.2516 90 105.86 90 C2/c |
|
atom x y z B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Si .28627 .09330 .22936 .00097 .00119 .0031 -.00005 .00040 -.00007 |
|
Mg1 0 .90814 .25 .00113 .00113 .0030 0 .00023 0 |
|
Ca2 0 .30144 .25 .00224 .00164 .0047 0 -.00015 0 |
|
O1 .11550 .08728 .14220 .00114 .00192 .0047 .00008 .00041 .00017 |
|
O2 .36136 .25013 .31830 .00221 .00172 .0059 -.00039 .00080 -.00030 |
|
O3 .35083 .01759 .99530 .00147 .00215 .0048 -.00003 .00080 -.00084 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Diopside |
|
Levien L, Prewitt C T |
|
American Mineralogist 66 (1981) 315-323 |
|
High-pressure structural study of diopside |
|
P = 23.6 kbar |
|
pyroxene |
|
_database_code_amcsd 0000812 |
|
9.6809 8.847 5.2169 90 105.57 90 C2/c |
|
atom x y z B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Si .28637 .0941 .2285 .00104 .0016 .0038 -.00004 .0006 -.0003 |
|
Mg1 0 .9092 .25 .00140 .0008 .0036 0 .0001 0 |
|
Ca2 0 .3026 .25 .00236 .0008 .0053 0 -.0001 0 |
|
O1 .1152 .0864 .1420 .00140 .0001 .0060 0 .0001 .0002 |
|
O2 .3609 .2515 .3192 .00230 .0027 .0046 -.00030 .0007 -.0003 |
|
O3 .3517 .0185 .9921 .00160 .0025 .0040 -.00020 .0006 -.0009 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Diopside |
|
Levien L, Prewitt C T |
|
American Mineralogist 66 (1981) 315-323 |
|
High-pressure structural study of diopside |
|
P = 35.2 kbar |
|
pyroxene |
|
_database_code_amcsd 0000813 |
|
9.656 8.813 5.2026 90 105.49 90 C2/c |
|
atom x y z B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Si .28643 .09420 .2282 .0008 .0013 .0029 -.00011 .0004 -.00009 |
|
Mg1 0 .90900 .25 .0009 .0012 .0028 0 .0004 0 |
|
Ca2 0 .30333 .25 .0020 .0016 .0044 0 .0001 0 |
|
O1 .1153 .0879 .1422 .0014 .0016 .0041 0 .0004 0 |
|
O2 .3608 .2529 .3196 .0015 .0016 .0058 -.00050 .0006 -.00040 |
|
O3 .3525 .0202 .9907 .0016 .0020 .0041 0 .0011 -.00090 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Diopside |
|
Levien L, Prewitt C T |
|
American Mineralogist 66 (1981) 315-323 |
|
High-pressure structural study of diopside |
|
P = 45.5 kbar |
|
pyroxene |
|
_database_code_amcsd 0000814 |
|
9.630 8.785 5.1895 90 105.37 90 C2/c |
|
atom x y z B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Si .2863 .09449 .2279 .0008 .0011 .0026 -.00014 .0004 -.0001 |
|
Mg1 0 .90940 .25 .0009 .0011 .0024 0 .0003 0 |
|
Ca2 0 .30378 .25 .0020 .0013 .0039 0 0 0 |
|
O1 .1150 .0879 .1421 .0010 .0016 .0044 .00010 .0006 0 |
|
O2 .3611 .2534 .3201 .0014 .0019 .0057 -.00060 .0012 -.0004 |
|
O3 .3530 .0207 .9901 .0010 .0021 .0038 -.00030 .0008 -.0009 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Diopside |
|
Levien L, Prewitt C T |
|
American Mineralogist 66 (1981) 315-323 |
|
High-pressure structural study of diopside |
|
P = 53.0 kbar |
|
pyroxene |
|
_database_code_amcsd 0000815 |
|
9.612 8.765 5.1793 90 105.32 90 C2/c |
|
atom x y z B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Si .2864 .0946 .2279 .0008 .0013 .0031 -.00011 .0004 -.0003 |
|
Mg1 0 .9097 .25 .0011 .0014 .0028 0 .0003 0 |
|
Ca2 0 .3040 .25 .0021 .0016 .0041 0 0 0 |
|
O1 .1147 .0880 .1414 .0014 .0018 .0046 .00010 .0008 -.0005 |
|
O2 .3608 .2542 .3212 .0015 .0019 .0050 -.00030 .0004 -.0003 |
|
O3 .3527 .0213 .9889 .0016 .0020 .0039 -.00010 .0006 -.0005 |
|
|
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View JMOL 3-D Structure
|
| |
|
Coesite |
|
Levien L, Prewitt C T |
|
American Mineralogist 66 (1981) 324-333 |
|
High-pressure crystal structure and compressibility of coesite |
|
P = 1 atm isotropic refinement |
|
_database_code_amcsd 0000816 |
|
7.1356 12.3692 7.1736 90 120.34 90 C2/c |
|
atom x y z Biso |
|
Si1 .14033 .10833 .07227 0.41 |
|
Si2 .50682 .15799 .54077 0.40 |
|
O1 0 0 0 0.71 |
|
O2 .5 .1163 .75 0.68 |
|
O3 .2660 .1234 .9401 0.79 |
|
O4 .3114 .1038 .3282 0.81 |
|
O5 .0172 .2117 .4782 0.75 |
|
|
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View JMOL 3-D Structure
|
| |
|
Coesite |
|
Levien L, Prewitt C T |
|
American Mineralogist 66 (1981) 324-333 |
|
High-pressure crystal structure and compressibility of coesite |
|
P = 1 atm anisotropic refinement |
|
_database_code_amcsd 0000817 |
|
7.1356 12.3692 7.1736 90 120.34 90 C2/c |
|
atom x y z B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Si1 .14035 .10833 .07230 .00300 .00065 .0028 -.00028 .00152 -.00019 |
|
Si2 .50674 .15796 .54072 .00329 .00074 .0024 -.00011 .00160 -.00008 |
|
O1 0 0 0 .0050 .00064 .0056 -.00060 .00220 -.00030 |
|
O2 .5 .11634 .75 .0066 .00121 .0035 0 .00340 0 |
|
O3 .2661 .12324 .9401 .0050 .00160 .0055 -.00048 .00370 -.00024 |
|
O4 .3114 .10378 .3280 .0060 .00152 .0031 -.00063 .00110 -.00046 |
|
O5 .0175 .21177 .4784 .0053 .00077 .0068 -.00001 .00330 .00015 |
|
|
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View JMOL 3-D Structure
|
| |
|
Coesite |
|
Levien L, Prewitt C T |
|
American Mineralogist 66 (1981) 324-333 |
|
High-pressure crystal structure and compressibility of coesite |
|
P = 21.8 kbar |
|
_database_code_amcsd 0000818 |
|
7.0692 12.306 7.1462 90 120.53 90 C2/c |
|
atom x y z Biso |
|
Si1 .1385 .1089 .0714 0.42 |
|
Si2 .5078 .1578 .5426 0.41 |
|
O1 0 0 0 0.90 |
|
O2 .5 .1124 .75 0.64 |
|
O3 .2605 .1259 .9346 0.66 |
|
O4 .3144 .1020 .3266 0.76 |
|
O5 .0217 .2123 .4745 0.82 |
|
|
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|
| |
|
Coesite |
|
Levien L, Prewitt C T |
|
American Mineralogist 66 (1981) 324-333 |
|
High-pressure crystal structure and compressibility of coesite |
|
P = 31.5 kbar |
|
_database_code_amcsd 0000819 |
|
7.0407 12.279 7.1342 90 120.610 90 C2/c |
|
atom x y z Biso |
|
Si1 .1378 .1093 .0711 0.44 |
|
Si2 .5081 .1576 .5434 0.43 |
|
O1 0 0 0 0.91 |
|
O2 .5 .1107 .75 0.69 |
|
O3 .2576 .1272 .9320 0.67 |
|
O4 .3157 .1020 .3263 0.76 |
|
O5 .0234 .2126 .4728 0.82 |
|
|
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|
| |
|
Coesite |
|
Levien L, Prewitt C T |
|
American Mineralogist 66 (1981) 324-333 |
|
High-pressure crystal structure and compressibility of coesite |
|
P = 38.7 kbar |
|
_database_code_amcsd 0000820 |
|
7.0213 12.260 7.1252 90 120.66 90 C2/c |
|
atom x y z Biso |
|
Si1 .1374 .1095 .0707 0.40 |
|
Si2 .5085 .1572 .5439 0.38 |
|
O1 0 0 0 0.90 |
|
O2 .5 .1095 .75 0.55 |
|
O3 .2558 .1279 .9302 0.62 |
|
O4 .3167 .1006 .3257 0.73 |
|
O5 .0246 .2135 .4724 0.79 |
|
|
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|
| |
|
Coesite |
|
Levien L, Prewitt C T |
|
American Mineralogist 66 (1981) 324-333 |
|
High-pressure crystal structure and compressibility of coesite |
|
P = 46.0 kbar |
|
_database_code_amcsd 0000821 |
|
7.0042 12.246 7.1177 90 120.7 90 C2/c |
|
atom x y z Biso |
|
Si1 .1370 .1098 .0704 0.38 |
|
Si2 .5085 .1576 .5441 0.35 |
|
O1 0 0 0 1.03 |
|
O2 .5 .1091 .75 0.64 |
|
O3 .2543 .1291 .9284 0.57 |
|
O4 .3179 .1006 .3251 0.74 |
|
O5 .0264 .2129 .4719 0.80 |
|
|
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|
| |
|
Coesite |
|
Levien L, Prewitt C T |
|
American Mineralogist 66 (1981) 324-333 |
|
High-pressure crystal structure and compressibility of coesite |
|
P = 51.9 kbar |
|
_database_code_amcsd 0000822 |
|
6.9897 12.233 7.1112 90 120.74 90 C2/c |
|
atom x y z Biso |
|
Si1 .1369 .1101 .0704 0.41 |
|
Si2 .5087 .1574 .5446 0.38 |
|
O1 0 0 0 0.94 |
|
O2 .5 .1085 .75 0.55 |
|
O3 .2540 .1298 .9282 0.62 |
|
O4 .3187 .1005 .3251 0.74 |
|
O5 .0275 .2126 .4714 0.80 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
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