|
Goethite |
 |
Nagai T, Kagi H, Yamanaka T |
 |
American Mineralogist 88 (2003) 1423-1427 |
|
Variation of hydrogen bonded O...O distances in goethite at high pressure |
|
Sample at P = 0 GPa |
|
_database_code_amcsd 0003165 |
|
4.6250 9.9900 3.0370 90 90 90 Pbnm |
|
atom x y z |
|
Fe -.045 .145 .25 |
|
O1 .288 -.199 .25 |
|
O2 -.198 -.053 .25 |
|
|
| Download AMC data (View Text File)
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|
| |
|
Goethite |
|
Nagai T, Kagi H, Yamanaka T |
|
American Mineralogist 88 (2003) 1423-1427 |
|
Variation of hydrogen bonded O...O distances in goethite at high pressure |
|
Sample at P = 0.5 GPa |
|
_database_code_amcsd 0003166 |
|
4.6152 9.9870 3.0316 90 90 90 Pbnm |
|
atom x y z |
|
Fe -.0485 .1466 .25 |
|
O1 .288 -.1968 .25 |
|
O2 -.198 -.0541 .25 |
|
|
| Download AMC data (View Text File)
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|
| |
|
Goethite |
|
Nagai T, Kagi H, Yamanaka T |
|
American Mineralogist 88 (2003) 1423-1427 |
|
Variation of hydrogen bonded O...O distances in goethite at high pressure |
|
Sample at P = 2.8 GPa |
|
_database_code_amcsd 0003167 |
|
4.5692 9.9428 3.0163 90 90 90 Pbnm |
|
atom x y z |
|
Fe -.0491 .1460 .25 |
|
O1 .288 -.1964 .25 |
|
O2 -.200 -.0538 .25 |
|
|
| Download AMC data (View Text File)
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|
| |
|
Goethite |
|
Nagai T, Kagi H, Yamanaka T |
|
American Mineralogist 88 (2003) 1423-1427 |
|
Variation of hydrogen bonded O...O distances in goethite at high pressure |
|
Sample at P = 6.3 GPa |
|
_database_code_amcsd 0003168 |
|
4.5086 9.8759 2.9910 90 90 90 Pbnm |
|
atom x y z |
|
Fe -.0472 .1454 .25 |
|
O1 .295 -.1960 .25 |
|
O2 -.203 -.0538 .25 |
|
|
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|
| |
|
Goethite |
|
Nagai T, Kagi H, Yamanaka T |
|
American Mineralogist 88 (2003) 1423-1427 |
|
Variation of hydrogen bonded O...O distances in goethite at high pressure |
|
Sample at P = 9.0 GPa |
|
_database_code_amcsd 0003169 |
|
4.4683 9.8334 2.9739 90 90 90 Pbnm |
|
atom x y z |
|
Fe -.0457 .1444 .25 |
|
O1 .306 -.1961 .25 |
|
O2 -.207 -.0520 .25 |
|
|
| Download AMC data (View Text File)
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|
| |
|
Kalicinite |
|
Kagi H, Nagai T, Loveday J S, Wada C, Parise J B |
|
American Mineralogist 88 (2003) 1446-1451 |
|
Pressure-induced phase transformation of kalicinite (KHCO3) at 2.8 GPa |
|
and local structural changes around hydrogen atoms |
|
Sample: at P = 0 GPa |
|
_database_code_amcsd 0003172 |
|
15.192 5.6290 3.7067 90 104.538 90 P2_1/a |
|
atom x y z |
|
K1 .1650 .031 .300 |
|
C1 .120 .521 -.143 |
|
D1 .017 .695 -.444 |
|
O1 .1944 .535 .090 |
|
O2 .0794 .720 -.269 |
|
O3 .0849 .327 -.273 |
|
|
| Download AMC data (View Text File)
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|
| |
|
Kalicinite |
|
Kagi H, Nagai T, Loveday J S, Wada C, Parise J B |
|
American Mineralogist 88 (2003) 1446-1451 |
|
Pressure-induced phase transformation of kalicinite (KHCO3) at 2.8 GPa |
|
and local structural changes around hydrogen atoms |
|
Sample: at P = 0.2 GPa |
|
_database_code_amcsd 0003173 |
|
15.103 5.6152 3.6963 90 104.19 90 P2_1/a |
|
atom x y z |
|
K1 .172 .021 .281 |
|
C1 .125 .521 -.133 |
|
D1 .014 .681 -.451 |
|
O1 .193 .531 .115 |
|
O2 .082 .715 -.274 |
|
O3 .090 .321 -.288 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Kalicinite |
|
Kagi H, Nagai T, Loveday J S, Wada C, Parise J B |
|
American Mineralogist 88 (2003) 1446-1451 |
|
Pressure-induced phase transformation of kalicinite (KHCO3) at 2.8 GPa |
|
and local structural changes around hydrogen atoms |
|
Sample: at P = 1.8 GPa |
|
_database_code_amcsd 0003174 |
|
14.746 5.555 3.6452 90 102.87 90 P2_1/a |
|
atom x y z |
|
K1 .163 -.017 .296 |
|
C1 .121 .478 -.125 |
|
D1 .016 .691 -.412 |
|
O1 .189 .523 .120 |
|
O2 .080 .684 -.253 |
|
O3 .085 .270 -.301 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Kalicinite |
|
Kagi H, Nagai T, Loveday J S, Wada C, Parise J B |
|
American Mineralogist 88 (2003) 1446-1451 |
|
Pressure-induced phase transformation of kalicinite (KHCO3) at 2.8 GPa |
|
and local structural changes around hydrogen atoms |
|
Sample: at P = 2.3 GPa |
|
_database_code_amcsd 0003175 |
|
14.481 5.510 3.616 90 101.94 90 P2_1/a |
|
atom x y z |
|
K1 .164 .014 .285 |
|
C1 .120 .539 -.108 |
|
D1 .011 .699 -.432 |
|
O1 .196 .534 .127 |
|
O2 .080 .722 -.294 |
|
O3 .083 .321 -.254 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Kalicinite |
|
Kagi H, Nagai T, Loveday J S, Wada C, Parise J B |
|
American Mineralogist 88 (2003) 1446-1451 |
|
Pressure-induced phase transformation of kalicinite (KHCO3) at 2.8 GPa |
|
and local structural changes around hydrogen atoms |
|
Sample: at P = 2.5 GPa |
|
_database_code_amcsd 0003176 |
|
14.379 5.494 3.609 90 101.64 90 P2_1/a |
|
atom x y z |
|
K1 .162 .021 .298 |
|
C1 .121 .541 -.104 |
|
D1 .014 .707 -.425 |
|
O1 .195 .532 .123 |
|
O2 .079 .728 -.301 |
|
O3 .083 .329 -.239 |
|
|
| Download AMC data (View Text File)
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|
| |
|
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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|
| |
|
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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|
| |
|
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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|
| |
|
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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|
| |
|
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
|
| |
|
Phase-A |
| |
Kagi H, Parise J B, Cho H, Rossman G R, Loveday J S |
| |
Physics and Chemistry of Minerals 27 (2000) 225-233 |
|
Hydrogen bonding interactions in phase A [Mg7Si2O8(OH)6] |
|
at ambient and high pressure |
|
Sample: P = 0 GPa |
|
_database_code_amcsd 0008404 |
|
7.8563 7.8563 9.5642 90 90 120 P6_3 |
|
atom x y z Biso |
|
Mg1 .3722 .4547 .3857 .78 |
|
Mg2 .2252 .2438 .1127 .78 |
|
Mg3 1/3 2/3 .1029 .78 |
|
Si1 2/3 1/3 .1741 .67 |
|
Si2 0 0 .4018 .67 |
|
O1 .2001 .0274 -.024 .74 |
|
O2 .4766 .0988 .4844 .74 |
|
O3 .4538 .2947 .2320 .74 |
|
O4 .1704 .4367 .2398 .74 |
|
O5 2/3 1/3 0 .74 |
|
O6 0 0 .2323 .74 |
|
HD1 .455 .161 .405 2.6 |
|
HD2 .038 .361 .240 2.6 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Phase-A |
| |
Kagi H, Parise J B, Cho H, Rossman G R, Loveday J S |
| |
Physics and Chemistry of Minerals 27 (2000) 225-233 |
|
Hydrogen bonding interactions in phase A [Mg7Si2O8(OH)6] |
|
at ambient and high pressure |
|
Sample: P = 3.2 GPa |
|
_database_code_amcsd 0008405 |
|
7.7972 7.7972 9.5071 90 90 120 P6_3 |
|
atom x y z Biso |
|
Mg1 .3722 .4547 .3857 .28 |
|
Mg2 .2252 .2438 .1127 .28 |
|
Mg3 1/3 2/3 .1029 .28 |
|
Si1 2/3 1/3 .1741 .17 |
|
Si2 0 0 .4018 .17 |
|
O1 .2001 .0274 -.024 .25 |
|
O2 .4766 .0988 .4844 .25 |
|
O3 .4538 .2947 .2320 .25 |
|
O4 .1704 .4367 .2398 .25 |
|
O5 2/3 1/3 0 .25 |
|
O6 0 0 .2323 .25 |
|
HD1 .454 .165 .400 1.48 |
|
HD2 .032 .363 .233 1.48 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
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