|
Brewsterite-Sr |
 |
Akizuki M, Kudoh Y, Kuribayashi T |
 |
American Mineralogist 81 (1996) 1501-1506 |
|
Crystal structures of the {011}, {610}, and {010} growth sectors in brewsterite |
|
Sample: {011} sector |
|
_database_code_amcsd 0001843 |
|
6.786 17.517 7.742 89.85 94.07 90.12 P-1 |
|
atom x y z occ Biso |
|
SiTa .3166 .0791 .8224 .65 .99 |
|
AlTa .3166 .0791 .8224 .35 .99 |
|
SiTa' .3163 .4208 .8227 .60 1.05 |
|
AlTa' .3163 .4208 .8227 .40 1.05 |
|
SiTb .4117 .0582 .2095 .80 1.01 |
|
AlTb .4117 .0582 .2095 .20 1.01 |
|
SiTb' .4102 .4417 .2109 .80 .99 |
|
AlTb' .4102 .4417 .2109 .20 .99 |
|
SiTc .5547 .1582 .5225 .60 .91 |
|
AlTc .5547 .1582 .5225 .40 .91 |
|
SiTc' .5541 .3417 .5344 .60 .91 |
|
AlTc' .5541 .3417 .5344 .40 .91 |
|
SiTd .9045 .0520 .6416 .90 .99 |
|
AlTd .9045 .0520 .6416 .10 .99 |
|
SiTd' .9043 .4480 .6412 .94 |
|
O1 .3542 .1052 .0279 1.4 |
|
O1' .3518 .3950 .0308 1.4 |
|
O2 .4289 .1255 .3537 2.0 |
|
O2' .4259 .3745 .3550 2.0 |
|
O3 .7811 .1219 .5454 1.7 |
|
O3' .7807 .3786 .5466 1.5 |
|
O4 .4414 .1385 .7080 1.9 |
|
O4' .4419 .3609 .7092 2.0 |
|
O5 .0774 .0898 .7711 2.1 |
|
O5' .0758 .4104 .7691 2.0 |
|
O6 .2348 .9985 .2444 2.6 |
|
O6' .2346 .5014 .2485 2.5 |
|
O7 .3807 .9888 .7987 1.3 |
|
O7' .3822 .5115 .7986 1.4 |
|
O8 0 0 .5 2.9 |
|
O8' 0 .5 .5 2.8 |
|
O9 .5688 .2501 .5044 2.6 |
|
Sr .24861 .25009 .17502 .50 1.74 |
|
Ba .24861 .25009 .17502 .45 1.74 |
|
K .24861 .25009 .17502 .01 1.74 |
|
Wat10 .0569 .2503 .4667 3.7 |
|
Wat11 .9340 .1465 .1446 4.8 |
|
Wat11' .9302 .3535 .1458 4.8 |
|
Wat12 .5996 .2504 .0289 4.1 |
|
Wat13 .081 .2499 .8619 4.0 |
|
|
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|
| |
|
Brewsterite-Ba |
|
Akizuki M, Kudoh Y, Kuribayashi T |
|
American Mineralogist 81 (1996) 1501-1506 |
|
Crystal structures of the {011}, {610}, and {010} growth sectors in brewsterite |
|
Sample: {610} sector |
|
_database_code_amcsd 0001844 |
|
6.779 17.530 7.750 89.98 94.49 90.13 P-1 |
|
atom x y z occ Biso |
|
SiTa .3218 .0806 .8229 .75 .95 |
|
AlTa .3218 .0806 .8229 .25 .95 |
|
SiTa' .3205 .4185 .8223 .70 .95 |
|
AlTa' .3205 .4185 .8223 .30 .95 |
|
SiTb .4060 .0568 .2115 .65 1.09 |
|
AlTb .4060 .0568 .2115 .35 1.09 |
|
SiTb' .4055 .4432 .2105 .55 1.09 |
|
AlTb' .4055 .4432 .2105 .45 1.09 |
|
SiTc .5560 .1583 .5340 .50 1.01 |
|
AlTc .5560 .1583 .5340 .50 1.01 |
|
SiTc' .5542 .3421 .5333 .70 .90 |
|
AlTc' .5542 .3421 .5333 .30 .90 |
|
SiTd .9085 .0528 .6407 .94 |
|
SiTd' .9077 .4472 .6411 .90 |
|
Sr .24969 .25010 .17711 .40 1.60 |
|
BaM .24969 .25010 .17711 .55 1.60 |
|
KM .24969 .25010 .17711 .01 1.60 |
|
O1 .3506 .1045 .0288 1.5 |
|
O1' .3494 .3936 .0285 1.4 |
|
O2 .4234 .1243 .3592 2.0 |
|
O2' .4218 .3761 .3619 1.9 |
|
O3 .7855 .1216 .5463 1.8 |
|
O3' .7806 .3797 .5449 1.5 |
|
O4 .4497 .1406 .7160 1.8 |
|
O4' .4501 .3589 .7120 1.8 |
|
O5 .0848 .0900 .7637 2.0 |
|
O5' .0834 .4076 .7606 1.9 |
|
O6 .2250 .9967 .2412 2.6 |
|
O6' .2213 .5030 .2389 2.5 |
|
O7 .3854 .9912 .7948 1.6 |
|
O7' .3847 .5081 .7961 1.5 |
|
O8 0 0 .5 3.0 |
|
O8' 0 .5 .5 2.8 |
|
O9 .5715 .2512 .4991 2.4 |
|
Wat10 .0580 .2507 .4700 3.6 |
|
Wat11 .9285 .1461 .1506 4.9 |
|
Wat11' .9252 .3543 .1493 4.9 |
|
Wat12 .6031 .2490 .0238 4.9 |
|
Wat13 .0639 .2494 .8631 4.9 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Brewsterite-Sr |
|
Akizuki M, Kudoh Y, Kuribayashi T |
|
American Mineralogist 81 (1996) 1501-1506 |
|
Crystal structures of the {011}, {610}, and {010} growth sectors in brewsterite |
|
Sample: {010} sector |
|
_database_code_amcsd 0001845 |
|
6.785 17.546 7.740 89.98 94.25 90.06 P-1 |
|
atom x y z occ Biso |
|
SiTa .3192 .0797 .8229 .65 1.38 |
|
AlTa .3192 .0797 .8229 .35 1.38 |
|
SiTa' .3187 .4201 .8230 .60 1.39 |
|
AlTa' .3187 .4201 .8230 .40 1.39 |
|
SiTb .4093 .0573 .2110 .80 1.41 |
|
AlTb .4093 .0573 .2110 .20 1.41 |
|
SiTb' .4091 .4425 .2107 .80 1.40 |
|
AlTb' .4091 .4425 .2107 .20 1.40 |
|
SiTc .5550 .1583 .5335 .50 1.37 |
|
AlTc .5550 .1583 .5335 .50 1.37 |
|
SiTc' .5539 .3421 .5333 .60 1.32 |
|
AlTc' .5539 .3421 .5333 .40 1.32 |
|
SiTd .9065 .0527 .6415 .95 1.39 |
|
AlTd .9065 .0527 .6415 .05 1.39 |
|
SiTd' .9060 .4474 .6417 .95 1.37 |
|
AlTd' .9060 .4474 .6417 .05 1.37 |
|
Sr .2495 .24969 .17696 .67 1.26 |
|
Ba .2495 .24969 .17696 .24 1.26 |
|
K .2495 .24969 .17696 .01 1.26 |
|
O1 .3532 .1051 .0310 1.9 |
|
O1' .3533 .3945 .0315 1.9 |
|
O2 .4240 .1249 .3562 2.7 |
|
O2' .4246 .3753 .3576 2.6 |
|
O3 .7851 .1226 .5479 2.3 |
|
O3' .7820 .3780 .5465 2.2 |
|
O4 .4457 .1400 .7130 2.5 |
|
O4' .4450 .3604 .7114 2.5 |
|
O5 .0814 .0898 .7689 2.5 |
|
O5' .0798 .4098 .7677 2.4 |
|
O6 .2313 .9977 .2417 3.1 |
|
O6' .2309 .5020 .2423 3.0 |
|
O7 .3829 .9899 .7967 1.9 |
|
O7' .3827 .5105 .7964 2.0 |
|
O8 0 0 .5 3.8 |
|
O8' 0 .5 .5 3.5 |
|
O9 .568 .2503 .5011 2.9 |
|
Wat10 .056 .2497 .4676 4.1 |
|
Wat11 .931 .1470 .147 5.6 |
|
Wat11' .930 .3527 .148 5.6 |
|
Wat12 .603 .2493 .029 5.2 |
|
Wat13 .076 .2495 .8628 4.8 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
KHCO3 |
| |
Komatsu K, Kagi H, Nagai T, Kuribayashi T, Parise J B, Kudoh Y |
| |
American Mineralogist 92 (2007) 1270-1275 |
|
Single-crystal X-ray diffraction study of high-pressure phases of KHCO3 |
|
Locality: synthetic |
|
Sample: phase IV, P = 4.6 GPa |
|
Note: high-pressure polymorph of kalcinite |
|
_database_code_amcsd 0004414 |
|
10.024 6.912 4.1868 115.92 90 90 P2_1/b |
|
atom x y z Uiso |
|
K .32167 .5869 .4345 .0168 |
|
C .0456 .705 .8191 .017 |
|
O1 .0806 .8352 .6998 .0218 |
|
O2 .9244 .6632 .8584 .0210 |
|
O3 .1397 .6120 .9320 .0191 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Topaz |
|
Komatsu K, Kagi H, Marshall W G, Kuribayashi T, Parise J B, Kudoh Y |
| |
American Mineralogist 93 (2008) 217-227 |
|
Pressure dependence of the hydrogen-bond geometry in topaz-OD from neutron |
|
powder diffraction |
|
Locality: synthetic |
|
Sample: P = 0.0001 GPa |
|
_database_code_amcsd 0004516 |
|
4.7279 8.9269 8.4214 90 90 90 Pbnm |
|
atom x y z occ Uiso |
|
Al .9062 .13273 .0797 .0053 |
|
Si .4020 .94072 .25 .00155 |
|
O1 .7098 .02717 .25 .00350 |
|
O2 .4446 .75694 .25 .00350 |
|
O3 .21408 .99286 .09325 .00350 |
|
O4 .58996 .25057 .06533 .00359 |
|
D1 .4403 .1937 .1222 .432 .0744 |
|
D2 .556 .2978 .1720 .296 .0653 |
|
H1 .4403 .1937 .1222 .141 .0744 |
|
H2 .556 .2978 .1720 .131 .0653 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Topaz |
|
Komatsu K, Kagi H, Marshall W G, Kuribayashi T, Parise J B, Kudoh Y |
| |
American Mineralogist 93 (2008) 217-227 |
|
Pressure dependence of the hydrogen-bond geometry in topaz-OD from neutron |
|
powder diffraction |
|
Locality: synthetic |
|
Sample: 7 tons, P = 0.0001 GPa |
|
_database_code_amcsd 0004517 |
|
4.7316 8.9328 8.4286 90 90 90 Pbnm |
|
atom x y z occ Uiso |
|
Al .9060 .1310 .0813 .0016 |
|
Si .4034 .9432 .25 .0028 |
|
O1 .7154 .0264 .25 .0049 |
|
O2 .4450 .7572 .25 .0049 |
|
O3 .2148 .9950 .0931 .0049 |
|
O4 .5932 .2529 .0640 .0049 |
|
D1 .445 .1889 .1161 .59 .081 |
|
D2 .545 .2954 .1714 .41 .045 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Topaz |
|
Komatsu K, Kagi H, Marshall W G, Kuribayashi T, Parise J B, Kudoh Y |
| |
American Mineralogist 93 (2008) 217-227 |
|
Pressure dependence of the hydrogen-bond geometry in topaz-OD from neutron |
|
powder diffraction |
|
Locality: synthetic |
|
Sample: 15 tons, P = 0.7 GPa |
|
_database_code_amcsd 0004518 |
|
4.7248 8.9250 8.4100 90 90 90 Pbnm |
|
atom x y z occ Uiso |
|
Al .904 .1347 .0830 .0111 |
|
Si .4006 .9401 .25 .0111 |
|
O1 .7102 .0288 .25 .0046 |
|
O2 .4440 .7580 .25 .0046 |
|
O3 .2128 .9927 .0918 .0046 |
|
O4 .5948 .2506 .0637 .0046 |
|
D1 .457 .1870 .1211 .59 .060 |
|
D2 .520 .283 .1687 .41 .047 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Topaz |
|
Komatsu K, Kagi H, Marshall W G, Kuribayashi T, Parise J B, Kudoh Y |
| |
American Mineralogist 93 (2008) 217-227 |
|
Pressure dependence of the hydrogen-bond geometry in topaz-OD from neutron |
|
powder diffraction |
|
Locality: synthetic |
|
Sample: 25 tons, P = 1.9 GPa |
|
_database_code_amcsd 0004519 |
|
4.7129 8.9046 8.3802 90 90 90 Pbnm |
|
atom x y z occ Uiso |
|
Al .902 .1340 .0843 .0076 |
|
Si .4035 .9417 .25 .0076 |
|
O1 .7136 .0288 .25 .0060 |
|
O2 .443 .7580 .25 .0060 |
|
O3 .2150 .9927 .0920 .0060 |
|
O4 .5930 .2533 .0662 .0060 |
|
D1 .457 .1879 .1209 .59 .061 |
|
D2 .526 .285 .1718 .41 .041 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Topaz |
|
Komatsu K, Kagi H, Marshall W G, Kuribayashi T, Parise J B, Kudoh Y |
| |
American Mineralogist 93 (2008) 217-227 |
|
Pressure dependence of the hydrogen-bond geometry in topaz-OD from neutron |
|
powder diffraction |
|
Locality: synthetic |
|
Sample: 38 tons, P = 3.6 GPa |
|
_database_code_amcsd 0004520 |
|
4.6978 8.8786 8.3390 90 90 90 Pbnm |
|
atom x y z occ Uiso |
|
Al .904 .1341 .090 .0078 |
|
Si .3978 .9412 .25 .0078 |
|
O1 .7107 .0279 .25 .0062 |
|
O2 .442 .7573 .25 .0062 |
|
O3 .2151 .9930 .0896 .0062 |
|
O4 .5945 .2540 .0676 .0062 |
|
D1 .464 .1846 .1215 .59 .053 |
|
D2 .526 .278 .1756 .41 .042 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Topaz |
|
Komatsu K, Kagi H, Marshall W G, Kuribayashi T, Parise J B, Kudoh Y |
| |
American Mineralogist 93 (2008) 217-227 |
|
Pressure dependence of the hydrogen-bond geometry in topaz-OD from neutron |
|
powder diffraction |
|
Locality: synthetic |
|
Sample: 46 tons, P = 4.7 GPa |
|
_database_code_amcsd 0004521 |
|
4.6888 8.8624 8.3147 90 90 90 Pbnm |
|
atom x y z occ Uiso |
|
Al .904 .1338 .090 .0105 |
|
Si .402 .9418 .25 .0105 |
|
O1 .712 .0282 .25 .0067 |
|
O2 .445 .7584 .25 .0067 |
|
O3 .2175 .9946 .0907 .0067 |
|
O4 .5922 .2546 .0705 .0067 |
|
D1 .462 .1822 .119 .59 .064 |
|
D2 .516 .274 .1772 .41 .048 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Topaz |
|
Komatsu K, Kagi H, Marshall W G, Kuribayashi T, Parise J B, Kudoh Y |
| |
American Mineralogist 93 (2008) 217-227 |
|
Pressure dependence of the hydrogen-bond geometry in topaz-OD from neutron |
|
powder diffraction |
|
Locality: synthetic |
|
Sample: 58 tons, P = 6.2 GPa |
|
_database_code_amcsd 0004522 |
|
4.6755 8.8410 8.2823 90 90 90 Pbnm |
|
atom x y z occ Uiso |
|
Al .901 .1325 .090 .0090 |
|
Si .405 .9397 .25 .0090 |
|
O1 .718 .0251 .25 .0095 |
|
O2 .443 .7549 .25 .0095 |
|
O3 .2140 .9932 .0933 .0095 |
|
O4 .593 .2543 .0708 .0095 |
|
D1 .467 .180 .124 .59 .066 |
|
D2 .510 .272 .178 .41 .046 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Topaz |
|
Komatsu K, Kagi H, Marshall W G, Kuribayashi T, Parise J B, Kudoh Y |
| |
American Mineralogist 93 (2008) 217-227 |
|
Pressure dependence of the hydrogen-bond geometry in topaz-OD from neutron |
|
powder diffraction |
|
Locality: synthetic |
|
Sample: 70 tons, P = 7.5 GPa |
|
_database_code_amcsd 0004523 |
|
4.6658 8.8210 8.2573 90 90 90 Pbnm |
|
atom x y z occ Uiso |
|
Al .906 .1316 .088 .0133 |
|
Si .404 .9415 .25 .0133 |
|
O1 .718 .0268 .25 .0101 |
|
O2 .443 .7570 .25 .0101 |
|
O3 .2193 .9967 .0913 .0101 |
|
O4 .5934 .2538 .0710 .0101 |
|
D1 .456 .1808 .117 .59 .078 |
|
D2 .519 .274 .1800 .41 .037 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Ringwoodite |
|
Kudoh Y, Kuribayashi T, Mizobata H, Ohtami E |
| |
Physics and Chemistry of Minerals 27 (2000) 474-479 |
|
Structure and cation disorder of hydrous ringwoodite, |
|
gamma-Mg1.89Si0.98H0.30O4 |
|
_database_code_amcsd 0008430 |
|
8.0693 8.0693 8.0693 90 90 90 *Fd3m |
|
.125 .125 .125 |
|
atom x y z occ Biso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
MgM 1/2 1/2 1/2 .92 .56 .0071 .0071 .0071 -.0009 -.0009 -.0009 |
|
SiM 1/2 1/2 1/2 .025 .56 .0071 .0071 .0071 -.0009 -.0009 -.0009 |
|
MgT 1/8 1/8 1/8 .05 .45 .0057 .0057 .0057 0 0 0 |
|
SiT 1/8 1/8 1/8 .93 .45 .0057 .0057 .0057 0 0 0 |
|
O .2439 .2439 .2439 .925 .69 .0087 .0087 .0087 -.0003 -.0003 -.0003 |
|
OH .2439 .2439 .2439 .075 .69 .0087 .0087 .0087 -.0003 -.0003 -.0003 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
delta-AlOOH |
| |
Kudoh Y, Kuribayashi T, Suzuki A, Ohtani E, Kamada T |
| |
Physics and Chemistry of Minerals 31 (2004) 360-364 |
|
Space group and hydrogen sites of delta-AlOOH and implications |
|
for a hypothetical high-pressure form of Mg(OH)2 |
|
_database_code_amcsd 0008865 |
|
4.6975 4.2060 2.8327 90 90 90 Pnn2 |
|
atom x y z occ Biso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
Al 0 .5 0 .84 .45 .0053 .0072 .0044 .0007 0 0 |
|
Si 0 .5 0 .09 .45 .0053 .0072 .0044 .0007 0 0 |
|
Mg 0 .5 0 .07 .45 .0053 .0072 .0044 .0007 0 0 |
|
O .3500 .7472 .0103 .46 .0066 .0036 .0071 .0008 .0050 .0005 |
|
H1 .558 .511 .962 .30 2.04 |
|
H2 .015 .749 .495 .20 .10 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
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