|
Gillespite |
 |
Miletich R, Allan D R, Angel R J |
 |
American Mineralogist 82 (1997) 697-707 |
|
The synthetic Cr2+ silicates BaCrSi4O10 and SrCrSi4O10: The missing links in |
|
the gillespite-type ABSi4O10 series |
|
BaCrSi4O10 |
|
7.5314 7.5314 16.0518 90 90 90 *P4/ncc |
|
.25 -.25 0 |
|
atom x y z B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Ba .25 .75 0 .00651 .00651 .00117 0 0 0 |
|
Cr .25 .25 .09181 .00419 .00419 .00170 0 0 0 |
|
Si .51961 .93512 .15441 .00491 .00493 .00112 .00032 .00007 -.00008 |
|
O1 .47275 .97275 .25 .01530 .01530 .00126 -.00202 .00140 -.00140 |
|
O2 .72301 .99639 .13722 .00444 .00951 .00203 -.00074 -.00007 .00067 |
|
O3 .39096 .02503 .08973 .00701 .00544 .00255 .00122 -.00151 -.00066 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Gillespite |
|
Miletich R, Allan D R, Angel R J |
|
American Mineralogist 82 (1997) 697-707 |
|
The synthetic Cr2+ silicates BaCrSi4O10 and SrCrSi4O10: The missing links in |
|
the gillespite-type ABSi4O10 series |
|
SrCrSi4O10 |
|
7.4562 7.4562 15.5414 90 90 90 *P4/ncc |
|
.25 -.25 0 |
|
atom x y z B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Sr .25 .75 0 .00518 .00518 .00128 0 0 0 |
|
Cr .25 .25 .08564 .00368 .00368 .00164 0 0 0 |
|
Si .50962 .92707 .15094 .00360 .00428 .00124 .00001 .00010 -.00002 |
|
O1 .46361 .96361 .25 .01102 .01102 .00173 -.00131 .00117 -.00117 |
|
O2 .71284 .99735 .13192 .00434 .00842 .00186 -.00094 -.00026 .00062 |
|
O3 .37015 .01058 .08572 .00460 .00385 .00252 .00130 -.00114 .00051 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Gillespite |
|
Miletich R, Allan D R, Angel R J |
|
American Mineralogist 82 (1997) 697-707 |
|
The synthetic Cr2+ silicates BaCrSi4O10 and SrCrSi4O10: The missing links in |
|
the gillespite-type ABSi4O10 series |
|
CaCrSi4O10 |
|
7.3772 7.3772 15.1231 90 90 90 *P4/ncc |
|
.25 -.25 0 |
|
atom x y z B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Ca .25 .75 0 .00517 .00517 .00246 0 0 0 |
|
Cr .25 .25 .07914 .00392 .00392 .00276 0 0 0 |
|
Si .50303 .92233 .14768 .00430 .00423 .00248 -.00005 -.00001 -.00018 |
|
O1 .45734 .95734 .25 .01147 .01147 .00248 -.00089 .00078 -.00078 |
|
O2 .70527 .99877 .12658 .00387 .00863 .00364 -.00095 .00016 -.00058 |
|
O3 .35742 .00147 .08218 .00494 .00482 .00336 .00059 -.00012 .00050 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
KHCO3 |
| |
Allan D R, Marshall W G, Pulham C R |
|
American Mineralogist 92 (2007) 1018-1025 |
|
The high-pressure crystal structure of |
|
potassium hydrogen carbonate (KHCO3) |
|
Sample: P = 5.5 GPa |
|
6.1443 5.2974 4.2133 95.109 100.743 108.934 P-1 |
|
atom x y z |
|
K .2992 .1343 .29058 |
|
H .0659 .6921 .5524 |
|
C .2300 .5737 .9057 |
|
O1 .2073 .7774 .7471 |
|
O2 .1054 .3326 .7682 |
|
O3 .3693 .6405 .1718 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
KHCO3 |
| |
Allan D R, Marshall W G, Pulham C R |
|
American Mineralogist 92 (2007) 1018-1025 |
|
The high-pressure crystal structure of |
|
potassium hydrogen carbonate (KHCO3) |
|
Note: Kalicinite-type structure |
|
Sample: P = 0.00 GPa |
|
15.195 5.6298 3.7088 90 104.534 90 P2_1/a |
|
atom x y z |
|
K .1681 .030 .302 |
|
D .0149 .694 .550 |
|
C .1225 .520 .860 |
|
O1 .1945 .539 .100 |
|
O2 .0785 .722 .729 |
|
O3 .0835 .323 .728 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
KHCO3 |
| |
Allan D R, Marshall W G, Pulham C R |
|
American Mineralogist 92 (2007) 1018-1025 |
|
The high-pressure crystal structure of |
|
potassium hydrogen carbonate (KHCO3) |
|
Note: Kalicinite-type structure |
|
Sample: P = 0.30 GPa |
|
15.097 5.6144 3.6932 90 104.110 90 P2_1/a |
|
atom x y z |
|
K .1661 .024 .304 |
|
D .0139 .696 .546 |
|
C .1207 .525 .862 |
|
O1 .1960 .537 .106 |
|
O2 .0768 .726 .728 |
|
O3 .0850 .321 .728 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
KHCO3 |
| |
Allan D R, Marshall W G, Pulham C R |
|
American Mineralogist 92 (2007) 1018-1025 |
|
The high-pressure crystal structure of |
|
potassium hydrogen carbonate (KHCO3) |
|
Note: Kalicinite-type structure |
|
Sample: P = 0.74 GPa |
|
14.945 5.588 3.6691 90 103.538 90 P2_1/a |
|
atom x y z |
|
K .1673 .021 .300 |
|
D .0101 .694 .555 |
|
C .1218 .530 .870 |
|
O1 .1953 .543 .111 |
|
O2 .0743 .718 .722 |
|
O3 .0842 .323 .732 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
KHCO3 |
| |
Allan D R, Marshall W G, Pulham C R |
|
American Mineralogist 92 (2007) 1018-1025 |
|
The high-pressure crystal structure of |
|
potassium hydrogen carbonate (KHCO3) |
|
Note: Kalicinite-type structure |
|
Sample: P = 1.17 GPa |
|
14.803 5.5641 3.6509 90 103.021 90 P2_1/a |
|
atom x y z |
|
K .1656 .024 .308 |
|
D .0110 .700 .548 |
|
C .1194 .536 .872 |
|
O1 .1952 .540 .110 |
|
O2 .0747 .723 .725 |
|
O3 .0841 .330 .726 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
KHCO3 |
| |
Allan D R, Marshall W G, Pulham C R |
|
American Mineralogist 92 (2007) 1018-1025 |
|
The high-pressure crystal structure of |
|
potassium hydrogen carbonate (KHCO3) |
|
Note: Kalicinite-type structure |
|
Sample: P = 1.67 GPa |
|
14.663 5.5384 3.6323 90 102.527 90 P2_1/a |
|
atom x y z |
|
K .1664 .027 .309 |
|
D .0132 .701 .545 |
|
C .1181 .534 .865 |
|
O1 .1941 .547 .113 |
|
O2 .0726 .725 .725 |
|
O3 .0855 .328 .739 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
KHCO3 |
| |
Allan D R, Marshall W G, Pulham C R |
|
American Mineralogist 92 (2007) 1018-1025 |
|
The high-pressure crystal structure of |
|
potassium hydrogen carbonate (KHCO3) |
|
Note: Kalicinite-type structure |
|
Sample: P = 2.10 GPa |
|
14.545 5.5216 3.6211 90 102.132 90 P2_1/a |
|
atom x y z |
|
K .1665 .031 .303 |
|
D .0109 .696 .552 |
|
C .1183 .532 .873 |
|
O1 .1926 .549 .110 |
|
O2 .0741 .730 .736 |
|
O3 .0821 .326 .750 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
KHCO3 |
| |
Allan D R, Marshall W G, Pulham C R |
|
American Mineralogist 92 (2007) 1018-1025 |
|
The high-pressure crystal structure of |
|
potassium hydrogen carbonate (KHCO3) |
|
Note: Kalicinite-type structure |
|
Sample: P = 2.50 GPa |
|
14.419 5.5011 3.6093 90 101.731 90 P2_1/a |
|
atom x y z |
|
K .1617 .033 .298 |
|
D .0120 .699 .541 |
|
C .1183 .536 .878 |
|
O1 .1954 .554 .118 |
|
O2 .0719 .737 .746 |
|
O3 .0813 .327 .742 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
KHCO3 |
| |
Allan D R, Marshall W G, Pulham C R |
|
American Mineralogist 92 (2007) 1018-1025 |
|
The high-pressure crystal structure of |
|
potassium hydrogen carbonate (KHCO3) |
|
Note: Kalicinite-type structure |
|
Sample: P = 2.84 GPa |
|
14.330 5.4868 3.6024 90 101.457 90 P2_1/a |
|
atom x y z |
|
K .1638 .031 .300 |
|
D .0132 .7010 .543 |
|
C .1170 .5357 .881 |
|
O1 .1940 .5516 .115 |
|
O2 .0724 .7360 .740 |
|
O3 .0813 .3287 .750 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
KHCO3 |
| |
Allan D R, Marshall W G, Pulham C R |
|
American Mineralogist 92 (2007) 1018-1025 |
|
The high-pressure crystal structure of |
|
potassium hydrogen carbonate (KHCO3) |
|
Sample: P = 3.45 GPa |
|
6.3043 5.3587 4.2501 95.132 101.113 109.326 P-1 |
|
atom x y z |
|
K .302 .1326 .293 |
|
D .0836 .7055 .541 |
|
C .2329 .5738 .9117 |
|
O1 .2084 .7717 .7470 |
|
O2 .1110 .3341 .771 |
|
O3 .3731 .6425 .179 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
KHCO3 |
| |
Allan D R, Marshall W G, Pulham C R |
|
American Mineralogist 92 (2007) 1018-1025 |
|
The high-pressure crystal structure of |
|
potassium hydrogen carbonate (KHCO3) |
|
Sample: P = 4.10 GPa |
|
6.2435 5.3363 4.2448 95.216 100.935 109.167 P-1 |
|
atom x y z |
|
K .301 .130 .290 |
|
D .088 .703 .539 |
|
C .2317 .5735 .9133 |
|
O1 .207 .774 .750 |
|
O2 .1102 .3314 .773 |
|
O3 .3742 .641 .181 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
KHCO3 |
| |
Allan D R, Marshall W G, Pulham C R |
|
American Mineralogist 92 (2007) 1018-1025 |
|
The high-pressure crystal structure of |
|
potassium hydrogen carbonate (KHCO3) |
|
Sample: P = 4.77 GPa |
|
6.1858 5.3147 4.2330 95.253 100.793 109.016 P-1 |
|
atom x y z |
|
K .3044 .135 .300 |
|
D .0821 .7063 .537 |
|
C .2316 .5740 .9098 |
|
O1 .2082 .7732 .7452 |
|
O2 .1094 .3343 .7733 |
|
O3 .3723 .6392 .179 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
KHCO3 |
| |
Allan D R, Marshall W G, Pulham C R |
|
American Mineralogist 92 (2007) 1018-1025 |
|
The high-pressure crystal structure of |
|
potassium hydrogen carbonate (KHCO3) |
|
Sample: P = 5.38 GPa |
|
6.1393 5.2958 4.2228 95.297 100.665 108.892 P-1 |
|
atom x y z |
|
K .300 .130 .288 |
|
D .0887 .7071 .541 |
|
C .2272 .572 .911 |
|
O1 .2063 .773 .747 |
|
O2 .1097 .333 .776 |
|
O3 .3757 .643 .179 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
KHCO3 |
| |
Allan D R, Marshall W G, Pulham C R |
|
American Mineralogist 92 (2007) 1018-1025 |
|
The high-pressure crystal structure of |
|
potassium hydrogen carbonate (KHCO3) |
|
Sample: P = 6.02 GPa |
|
6.0938 5.2765 4.2139 95.306 100.539 108.786 P-1 |
|
atom x y z |
|
K .305 .134 .296 |
|
D .0855 .7056 .539 |
|
C .2322 .5739 .9090 |
|
O1 .2111 .7779 .748 |
|
O2 .1110 .3325 .776 |
|
O3 .3743 .6403 .179 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
KHCO3 |
| |
Allan D R, Marshall W G, Pulham C R |
|
American Mineralogist 92 (2007) 1018-1025 |
|
The high-pressure crystal structure of |
|
potassium hydrogen carbonate (KHCO3) |
|
Sample: P = 6.57 GPa |
|
6.0564 5.2610 4.2047 95.293 100.438 108.689 P-1 |
|
atom x y z |
|
K .299 .129 .296 |
|
D .084 .707 .532 |
|
C .2309 .573 .908 |
|
O1 .2100 .775 .747 |
|
O2 .110 .332 .776 |
|
O3 .376 .640 .178 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
KHCO3 |
| |
Allan D R, Marshall W G, Pulham C R |
|
American Mineralogist 92 (2007) 1018-1025 |
|
The high-pressure crystal structure of |
|
potassium hydrogen carbonate (KHCO3) |
|
Sample: P = 7.18 GPa |
|
6.0237 5.2476 4.1958 95.292 100.348 108.578 P-1 |
|
atom x y z |
|
K .306 .137 .295 |
|
D .0849 .705 .538 |
|
C .2317 .575 .911 |
|
O1 .208 .780 .742 |
|
O2 .111 .330 .778 |
|
O3 .376 .638 .176 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
KHCO3 |
| |
Allan D R, Marshall W G, Pulham C R |
|
American Mineralogist 92 (2007) 1018-1025 |
|
The high-pressure crystal structure of |
|
potassium hydrogen carbonate (KHCO3) |
|
Sample: P = 7.61 GPa |
|
5.9935 5.2346 4.1889 95.298 100.273 108.498 P-1 |
|
atom x y z |
|
K .301 .132 .294 |
|
D .086 .709 .533 |
|
C .2332 .570 .909 |
|
O1 .204 .774 .747 |
|
O2 .113 .330 .768 |
|
O3 .376 .635 .180 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
KHCO3 |
| |
Allan D R, Marshall W G, Pulham C R |
|
American Mineralogist 92 (2007) 1018-1025 |
|
The high-pressure crystal structure of |
|
potassium hydrogen carbonate (KHCO3) |
|
Sample: P = 8.30 GPa |
|
5.9577 5.2189 4.1792 95.306 100.155 108.412 P-1 |
|
atom x y z |
|
K .299 .133 .289 |
|
D .0860 .7070 .533 |
|
C .2315 .5733 .9120 |
|
O1 .2040 .775 .749 |
|
O2 .1093 .3300 .773 |
|
O3 .3738 .6385 .175 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Microcline |
|
Allan D R, Angel R J |
| |
European Journal of Mineralogy 9 (1997) 263-275 |
|
A high-pressure structural study of microcline (KAlSi3O8) to 7 GPa |
|
P = 0.0 GPa |
|
8.5733 12.9375 7.2075 90.530 115.972 87.968 C-1 |
|
atom x y z occ Biso |
|
KM .2841 -.0071 .1367 .986 1.97 |
|
NaM .2841 -.0071 .1367 .014 1.97 |
|
AlT1o .0102 .1881 .2180 .944 1.30 |
|
SiT1o .0102 .1881 .2180 .056 1.30 |
|
AlT1m .0088 .8182 .2315 .068 1.30 |
|
SiT1m .0088 .8182 .2315 .932 1.30 |
|
AlT2o .7105 .1206 .3405 .009 1.30 |
|
SiT2o .7105 .1206 .3405 .991 1.30 |
|
AlT2m .7069 .8864 .3497 .009 1.34 |
|
SiT2m .7069 .8864 .3497 .991 1.34 |
|
Oa1 .0017 .1406 -.0157 1.73 |
|
Oa2 .6396 .0050 .2859 1.51 |
|
Obo .8211 .1499 .2205 1.96 |
|
Obm .8324 .8558 .2380 2.08 |
|
Oco .0347 .3214 .2530 1.78 |
|
Ocm .0384 .6912 .2684 1.65 |
|
Odo .1884 .1253 .4045 1.59 |
|
Odm .1768 .8700 .4102 1.67 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Microcline |
|
Allan D R, Angel R J |
| |
European Journal of Mineralogy 9 (1997) 263-275 |
|
A high-pressure structural study of microcline (KAlSi3O8) to 7 GPa |
|
P = 1.4 GPa |
|
8.4812 12.930 7.1784 90.436 116.163 87.97 C-1 |
|
atom x y z occ Biso |
|
KM .2792 -.0049 .1372 .986 2.19 |
|
NaM .2792 -.0049 .1372 .014 2.19 |
|
AlT1o .0060 .1886 .2176 .944 1.38 |
|
SiT1o .0060 .1886 .2176 .056 1.38 |
|
AlT1m .0062 .8202 .2306 .068 1.32 |
|
SiT1m .0062 .8202 .2306 .932 1.32 |
|
AlT2o .7061 .1205 .3395 .009 1.31 |
|
SiT2o .7061 .1205 .3395 .991 1.31 |
|
AlT2m .7021 .8861 .3479 .009 1.43 |
|
SiT2m .7021 .8861 .3479 .991 1.43 |
|
Oa1 .0023 .1410 -.0144 1.82 |
|
Oa2 .6294 .0086 .2862 1.71 |
|
Obo .8165 .1475 .2175 1.62 |
|
Obm .8260 .8611 .2333 2.48 |
|
Oco .0298 .3194 .2537 1.63 |
|
Ocm .0327 .6918 .2703 1.78 |
|
Odo .1900 .1229 .4066 1.77 |
|
Odm .1749 .8734 .4127 1.91 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Microcline |
|
Allan D R, Angel R J |
| |
European Journal of Mineralogy 9 (1997) 263-275 |
|
A high-pressure structural study of microcline (KAlSi3O8) to 7 GPa |
|
P = 2.9 GPa |
|
8.3722 12.899 7.1328 90.38 116.290 87.93 C-1 |
|
atom x y z occ Biso |
|
KM .2752 -.0063 .1366 .986 2.15 |
|
NaM .2752 -.0063 .1366 .014 2.15 |
|
AlT1o .0024 .1890 .2171 .944 1.32 |
|
SiT1o .0024 .1890 .2171 .056 1.32 |
|
AlT1m .0037 .8183 .2286 .068 1.40 |
|
SiT1m .0037 .8183 .2286 .932 1.40 |
|
AlT2o .7018 .1199 .3394 .009 1.27 |
|
SiT2o .7018 .1199 .3394 .991 1.27 |
|
AlT2m .6972 .8868 .3476 .009 1.38 |
|
SiT2m .6972 .8868 .3476 .991 1.38 |
|
Oa1 -.0012 .1437 -.0145 1.63 |
|
Oa2 .6230 .0081 .2865 1.71 |
|
Obo .8066 .1479 .2114 1.85 |
|
Obm .8201 .8611 .2270 2.45 |
|
Oco .0240 .3189 .2548 2.14 |
|
Ocm .0289 .6932 .2731 1.68 |
|
Odo .1856 .1234 .4065 2.00 |
|
Odm .1758 .8742 .4122 1.83 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Microcline |
|
Allan D R, Angel R J |
| |
European Journal of Mineralogy 9 (1997) 263-275 |
|
A high-pressure structural study of microcline (KAlSi3O8) to 7 GPa |
|
P = 4.4 GPa |
|
8.276 12.878 7.0936 90.38 116.372 87.89 C-1 |
|
atom x y z occ Biso |
|
KM .2698 -.0058 .1387 .986 1.91 |
|
NaM .2698 -.0058 .1387 .014 1.91 |
|
AlT1o -.0014 .1884 .2166 .944 1.31 |
|
SiT1o -.0014 .1884 .2166 .056 1.31 |
|
AlT1m -.0011 .8207 .2297 .068 1.44 |
|
SiT1m -.0011 .8207 .2297 .932 1.44 |
|
AlT2o .6969 .1208 .3376 .009 1.42 |
|
SiT2o .6969 .1208 .3376 .991 1.42 |
|
AlT2m .6931 .8865 .3475 .009 1.48 |
|
SiT2m .6931 .8865 .3475 .991 1.48 |
|
Oa1 .0002 .1454 -.0141 1.99 |
|
Oa2 .6164 .0087 .2887 2.03 |
|
Obo .8014 .1445 .2038 1.81 |
|
Obm .8124 .8590 .2180 2.15 |
|
Oco .0182 .3182 .2592 2.20 |
|
Ocm .0227 .6919 .2768 1.91 |
|
Odo .1807 .1242 .4063 1.86 |
|
Odm .1695 .8760 .4119 2.04 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Microcline |
|
Allan D R, Angel R J |
| |
European Journal of Mineralogy 9 (1997) 263-275 |
|
A high-pressure structural study of microcline (KAlSi3O8) to 7 GPa |
|
P = 6.2 GPa |
|
8.1578 12.8558 7.0406 90.49 116.616 87.86 C-1 |
|
atom x y z occ Biso |
|
KM .2652 -.0056 .1412 .986 2.18 |
|
NaM .2652 -.0056 .1412 .014 2.18 |
|
AlT1o -.0065 .1907 .2149 .944 1.32 |
|
SiT1o -.0065 .1907 .2149 .056 1.32 |
|
AlT1m -.0063 .8196 .2295 .068 1.49 |
|
SiT1m -.0063 .8196 .2295 .932 1.49 |
|
AlT2o .6955 .1177 .3369 .009 1.57 |
|
SiT2o .6955 .1177 .3369 .991 1.57 |
|
AlT2m .6890 .8853 .3459 .009 1.54 |
|
SiT2m .6890 .8853 .3459 .991 1.54 |
|
Oa1 .0051 .1470 -.0111 1.76 |
|
Oa2 .6072 .0173 .2928 2.20 |
|
Obo .7916 .1474 .1924 1.91 |
|
Obm .7979 .8639 .2063 1.75 |
|
Oco .0111 .3195 .2661 2.12 |
|
Ocm .0147 .6992 .2820 2.19 |
|
Odo .1731 .1252 .4064 1.83 |
|
Odm .1630 .8775 .4134 2.17 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Microcline |
|
Allan D R, Angel R J |
| |
European Journal of Mineralogy 9 (1997) 263-275 |
|
A high-pressure structural study of microcline (KAlSi3O8) to 7 GPa |
|
P = 7.1 GPa |
|
8.0764 12.8471 6.9991 90.548 116.830 87.903 C-1 |
|
atom x y z occ Biso |
|
KM .2586 -.0035 .1437 .986 1.85 |
|
NaM .2586 -.0035 .1437 .014 1.85 |
|
AlT1o -.0129 .1911 .2134 .944 1.26 |
|
SiT1o -.0129 .1911 .2134 .056 1.26 |
|
AlT1m -.0117 .8185 .2292 .068 1.48 |
|
SiT1m -.0117 .8185 .2292 .932 1.48 |
|
AlT2o .6912 .1199 .3357 .009 1.36 |
|
SiT2o .6912 .1199 .3357 .991 1.36 |
|
AlT2m .6856 .8866 .3476 .009 1.36 |
|
SiT2m .6856 .8866 .3476 .991 1.36 |
|
Oa1 .0004 .1529 -.0145 1.60 |
|
Oa2 .6064 .0057 .2901 2.36 |
|
Obo .7819 .1491 .1827 1.78 |
|
Obm .7887 .8612 .1980 1.74 |
|
Oco .0064 .3181 .2731 2.04 |
|
Ocm .0196 .6864 .2875 2.08 |
|
Odo .1707 .1222 .4074 2.00 |
|
Odm .1574 .8786 .4154 1.81 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Braunite |
|
Miletich R, Allan D R, Angel R J |
| |
Physics and Chemistry of Minerals 25 (1998) 183-192 |
|
Structural control of polyhedral compression in synthetic braunite, |
|
Mn2+Mn3+6O8SiO4 |
|
Sample in air: P = 0.0001 GPa |
|
9.4264 9.4264 18.6962 90 90 90 *I4_1/acd |
|
0 -.25 .125 |
|
atom x y z Biso B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Mn1 0 1/4 1/8 1.09 .00316 .00316 .00074 -.00115 0 0 |
|
Mn2 0 0 0 .79 .00213 .00220 .00059 -.00030 -.00011 .00005 |
|
Mn3 1/4 .21663 0 .79 .00211 .00206 .00063 0 .00008 0 |
|
Mn4 .23282 .48282 1/8 .77 .00207 .00207 .00059 -.00011 .00003 .00003 |
|
Si 0 1/4 3/8 .70 .00170 .00170 .00063 0 0 0 |
|
O1 .15074 .85526 .94565 .99 .00264 .00249 .00081 -.00018 -.00005 .00020 |
|
O2 .14441 .07326 .05673 .97 .00261 .00283 .00070 -.00021 -.00012 .00005 |
|
O3 .07780 .13403 .92521 1.03 .00244 .00320 .00077 .00027 -.00003 .00018 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Braunite |
|
Miletich R, Allan D R, Angel R J |
| |
Physics and Chemistry of Minerals 25 (1998) 183-192 |
|
Structural control of polyhedral compression in synthetic braunite, |
|
Mn2+Mn3+6O8SiO4 |
|
Sample in Diamond Anvil Cell without pressure medium: P = 0.0001 GPa |
|
9.4266 9.4266 18.6952 90 90 90 *I4_1/acd |
|
0 -.25 .125 |
|
atom x y z Biso B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Mn1 0 1/4 1/8 1.16 .00354 .00354 .00069 -.00145 0 0 |
|
Mn2 0 0 0 .84 .00219 .00253 .00060 -.00024 -.00006 .00005 |
|
Mn3 1/4 .21626 0 .83 .00229 .00252 .00057 0 .00015 0 |
|
Mn4 .23261 .48261 1/8 .80 .00227 .00227 .00056 -.00027 .00004 .00004 |
|
Si 0 1/4 3/8 .83 .00212 .00212 .00070 0 0 0 |
|
O1 .14972 .85504 .94605 1.08 |
|
O2 .14524 .07341 .05680 1.02 |
|
O3 .07798 .13404 .92544 1.00 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Braunite |
|
Miletich R, Allan D R, Angel R J |
| |
Physics and Chemistry of Minerals 25 (1998) 183-192 |
|
Structural control of polyhedral compression in synthetic braunite, |
|
Mn2+Mn3+6O8SiO4 |
|
Sample: P = 1.38 GPa |
|
9.4007 9.4007 18.6574 90 90 90 *I4_1/acd |
|
0 -.25 .125 |
|
atom x y z Biso B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Mn1 0 1/4 1/8 1.16 .00370 .00370 .00079 -.00098 0 0 |
|
Mn2 0 0 0 .87 .00263 .00234 .00062 -.00038 -.00007 -.00002 |
|
Mn3 1/4 .21611 0 .81 .00214 .00244 .00057 0 .00001 0 |
|
Mn4 .23242 .48242 1/8 .81 .00234 .00234 .00056 -.00015 .00005 .00005 |
|
Si 0 1/4 3/8 .82 .00225 .00225 .00062 0 0 0 |
|
O1 .14963 .85538 .94580 1.06 |
|
O2 .14506 .07319 .05720 .96 |
|
O3 .07862 .13392 .92569 .94 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Braunite |
|
Miletich R, Allan D R, Angel R J |
| |
Physics and Chemistry of Minerals 25 (1998) 183-192 |
|
Structural control of polyhedral compression in synthetic braunite, |
|
Mn2+Mn3+6O8SiO4 |
|
Sample: P = 2.66 GPa |
|
9.3786 9.3786 18.6234 90 90 90 *I4_1/acd |
|
0 -.25 .125 |
|
atom x y z Biso B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Mn1 0 1/4 1/8 1.18 .00352 .00352 .00077 -.00101 0 0 |
|
Mn2 0 0 0 .90 .00241 .00255 .00069 -.00043 .00009 .00004 |
|
Mn3 1/4 .21589 0 .87 .00237 .00228 .00071 0 .00012 0 |
|
Mn4 .23263 .48263 1/8 .84 .00226 .00226 .00066 -.00016 .00016 .00016 |
|
Si 0 1/4 3/8 .94 .00251 .00251 .00077 0 0 0 |
|
O1 .14971 .85484 .94579 .92 |
|
O2 .14422 .07201 .05673 1.04 |
|
O3 .07885 .13328 .92554 1.10 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Braunite |
|
Miletich R, Allan D R, Angel R J |
| |
Physics and Chemistry of Minerals 25 (1998) 183-192 |
|
Structural control of polyhedral compression in synthetic braunite, |
|
Mn2+Mn3+6O8SiO4 |
|
Sample: P = 4.51 GPa |
|
9.3480 9.3480 18.5739 90 90 90 *I4_1/acd |
|
0 -.25 .125 |
|
atom x y z Biso B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Mn1 0 1/4 1/8 1.24 .00366 .00366 .00083 -.00032 0 0 |
|
Mn2 0 0 0 .86 .00272 .00221 .00061 -.00083 .00012 .00001 |
|
Mn3 1/4 .21626 0 .77 .00132 .00241 .00072 0 .00000 0 |
|
Mn4 .23269 .48269 1/8 .92 .00275 .00275 .00061 .00008 .00026 .00026 |
|
Si 0 1/4 3/8 1.06 .00313 .00313 .00072 0 0 0 |
|
O1 .14947 .85480 .94564 .76 |
|
O2 .14438 .07212 .05728 1.16 |
|
O3 .07936 .13283 .92549 .93 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Braunite |
|
Miletich R, Allan D R, Angel R J |
| |
Physics and Chemistry of Minerals 25 (1998) 183-192 |
|
Structural control of polyhedral compression in synthetic braunite, |
|
Mn2+Mn3+6O8SiO4 |
|
Sample: P = 5.63 GPa |
|
9.3309 9.3309 18.5455 90 90 90 *I4_1/acd |
|
0 -.25 .125 |
|
atom x y z Biso B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Mn1 0 1/4 1/8 1.20 .00322 .00322 .00094 -.00051 0 0 |
|
Mn2 0 0 0 .88 .00218 .00248 .00073 -.00065 -.00013 .00006 |
|
Mn3 1/4 .21645 0 .77 .00220 .00179 .00068 0 .00028 0 |
|
Mn4 .23277 .48277 1/8 .90 .00249 .00249 .00071 -.00003 .00004 .00004 |
|
Si 0 1/4 3/8 .94 .00240 .00240 .00083 0 0 0 |
|
O1 .15033 .85425 .94610 .95 |
|
O2 .14437 .07238 .05742 .93 |
|
O3 .08029 .13196 .92564 .98 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Braunite |
|
Miletich R, Allan D R, Angel R J |
| |
Physics and Chemistry of Minerals 25 (1998) 183-192 |
|
Structural control of polyhedral compression in synthetic braunite, |
|
Mn2+Mn3+6O8SiO4 |
|
Sample: P = 7.69 GPa |
|
9.2998 9.2998 18.4957 90 90 90 *I4_1/acd |
|
0 -.25 .125 |
|
atom x y z Biso B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Mn1 0 1/4 1/8 1.14 .00354 .00354 .00072 -.00073 0 0 |
|
Mn2 0 0 0 .85 .00214 .00298 .00056 -.00043 -.00004 .00010 |
|
Mn3 1/4 .21651 0 .81 .00226 .00230 .00063 0 .00025 0 |
|
Mn4 .23225 .48225 1/8 .89 .00278 .00278 .00055 .00008 .00007 .00007 |
|
Si 0 1/4 3/8 .77 .00232 .00232 .00052 0 0 0 |
|
O1 .14978 .85459 .94608 .91 |
|
O2 .14455 .07296 .05744 .98 |
|
O3 .08100 .13172 .92504 1.21 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
KTiOPO4: |
| |
Allan D R, Nelmes R J |
| |
Journal of Physics: Condensed Matter 8 (1996) 2337-2363 |
|
The structural pressure dependence of potassium titanyl phosphate (KTP) to 8 GPa |
|
Sample: P = 6.3 GPa |
|
12.490 6.324 10.069 90 90 90 Pna2_1 |
|
atom x y z |
|
K1 .3964 .7779 .6309 |
|
K2 .1138 .7013 .8671 |
|
Ti1 .3712 .4886 -.0004 |
|
Ti2 .2799 .2567 .7231 |
|
P1 .5285 .3217 .7603 |
|
P2 .1796 .4811 .4771 |
|
O1 .5158 .4186 .8981 |
|
O2 .5409 .5045 .6597 |
|
O3 .4328 .1849 .7130 |
|
O4 .6280 .1840 .7565 |
|
O5 .0986 .2967 .4687 |
|
O6 .1225 .6753 .5272 |
|
O7 .2302 .5125 .3354 |
|
O8 .2766 .4348 .5649 |
|
OT1 .1883 .9720 .3247 |
|
OT2 .2492 .0376 .5782 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
KTiOPO4: |
| |
Allan D R, Nelmes R J |
| |
Journal of Physics: Condensed Matter 8 (1996) 2337-2363 |
|
The structural pressure dependence of potassium titanyl phosphate (KTP) to 8 GPa |
|
Sample: P = 8.2 GPa |
|
12.387 6.311 9.966 90 90 90 Pna2_1 |
|
atom x y z |
|
K1 .3969 .7766 .6321 |
|
K2 .1144 .6999 .8650 |
|
Ti1 .3716 .4890 -.0004 |
|
Ti2 .2839 .2553 .7221 |
|
P1 .5324 .3199 .7638 |
|
P2 .1793 .4791 .4778 |
|
O1 .5208 .4144 .9038 |
|
O2 .5438 .5038 .6627 |
|
O3 .4375 .1795 .7165 |
|
O4 .6335 .1833 .7583 |
|
O5 .0973 .2967 .4726 |
|
O6 .1233 .6773 .5292 |
|
O7 .2272 .5085 .3315 |
|
O8 .2782 .4363 .5652 |
|
OT1 .1831 .9726 .3237 |
|
OT2 .2509 .0370 .5740 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
Multiple datasets can be concatenated into a single downloadable file by
selecting the datasets and then hitting the "Download Selected Data" button.
