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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 |
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15.192 5.6290 3.7067 90 104.538 90 P2_1/a |
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atom x y z |
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K1 .1650 .031 .300 |
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C1 .120 .521 -.143 |
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D1 .017 .695 -.444 |
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O1 .1944 .535 .090 |
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O2 .0794 .720 -.269 |
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O3 .0849 .327 -.273 |
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| 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 = 0.2 GPa |
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_database_code_amcsd 0003173 |
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15.103 5.6152 3.6963 90 104.19 90 P2_1/a |
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atom x y z |
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K1 .172 .021 .281 |
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C1 .125 .521 -.133 |
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D1 .014 .681 -.451 |
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O1 .193 .531 .115 |
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O2 .082 .715 -.274 |
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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 |
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14.746 5.555 3.6452 90 102.87 90 P2_1/a |
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atom x y z |
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K1 .163 -.017 .296 |
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C1 .121 .478 -.125 |
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D1 .016 .691 -.412 |
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O1 .189 .523 .120 |
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O2 .080 .684 -.253 |
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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 |
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14.481 5.510 3.616 90 101.94 90 P2_1/a |
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atom x y z |
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K1 .164 .014 .285 |
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C1 .120 .539 -.108 |
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D1 .011 .699 -.432 |
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O1 .196 .534 .127 |
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O2 .080 .722 -.294 |
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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 |
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14.379 5.494 3.609 90 101.64 90 P2_1/a |
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atom x y z |
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K1 .162 .021 .298 |
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C1 .121 .541 -.104 |
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D1 .014 .707 -.425 |
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O1 .195 .532 .123 |
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O2 .079 .728 -.301 |
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O3 .083 .329 -.239 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Pyrochroite |
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Parise J B, Theroux B, Li R, Loveday J S, Marshall W G, Klotz S |
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Physics and Chemistry of Minerals 25 (1998) 130-137 |
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Pressure dependence of hydrogen bonding in metal deuteroxides: |
|
a neutron powder diffraction study of Mn(OD)2 and beta-Co(OD)2. |
|
Sample: P = 0.0 GPa |
|
_database_code_amcsd 0008112 |
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3.318 3.318 4.717 90 90 120 P-3m1 |
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atom x y z occ Uiso |
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Mn 0 0 0 .005 |
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O 1/3 2/3 .223 .013 |
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D .367 -.367 .419 1/3 .018 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Pyrochroite |
|
Parise J B, Theroux B, Li R, Loveday J S, Marshall W G, Klotz S |
| |
Physics and Chemistry of Minerals 25 (1998) 130-137 |
|
Pressure dependence of hydrogen bonding in metal deuteroxides: |
|
a neutron powder diffraction study of Mn(OD)2 and beta-Co(OD)2. |
|
Sample: P = 0.7 GPa |
|
_database_code_amcsd 0008113 |
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3.305 3.305 4.675 90 90 120 P-3m1 |
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atom x y z occ Uiso |
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Mn 0 0 0 .005 |
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O 1/3 2/3 .229 .015 |
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D .369 -.369 .426 1/3 .019 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Pyrochroite |
|
Parise J B, Theroux B, Li R, Loveday J S, Marshall W G, Klotz S |
| |
Physics and Chemistry of Minerals 25 (1998) 130-137 |
|
Pressure dependence of hydrogen bonding in metal deuteroxides: |
|
a neutron powder diffraction study of Mn(OD)2 and beta-Co(OD)2. |
|
Sample: P = 2.4 GPa |
|
_database_code_amcsd 0008114 |
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3.281 3.281 4.579 90 90 120 P-3m1 |
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atom x y z occ Uiso |
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Mn 0 0 0 .009 |
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O 1/3 2/3 .234 .015 |
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D .376 -.376 .439 1/3 .022 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Pyrochroite |
|
Parise J B, Theroux B, Li R, Loveday J S, Marshall W G, Klotz S |
| |
Physics and Chemistry of Minerals 25 (1998) 130-137 |
|
Pressure dependence of hydrogen bonding in metal deuteroxides: |
|
a neutron powder diffraction study of Mn(OD)2 and beta-Co(OD)2. |
|
Sample: P = 4.6 GPa |
|
_database_code_amcsd 0008115 |
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3.250 3.250 4.497 90 90 120 P-3m1 |
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atom x y z occ Uiso |
|
Mn 0 0 0 .003 |
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O 1/3 2/3 .242 .008 |
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D .376 -.376 .446 1/3 .016 |
|
|
| Download AMC data (View Text File)
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Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Pyrochroite |
|
Parise J B, Theroux B, Li R, Loveday J S, Marshall W G, Klotz S |
| |
Physics and Chemistry of Minerals 25 (1998) 130-137 |
|
Pressure dependence of hydrogen bonding in metal deuteroxides: |
|
a neutron powder diffraction study of Mn(OD)2 and beta-Co(OD)2. |
|
Sample: P = 7.8 GPa |
|
_database_code_amcsd 0008116 |
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3.208 3.208 4.416 90 90 120 P-3m1 |
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atom x y z occ Uiso |
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Mn 0 0 0 .008 |
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O 1/3 2/3 .246 .006 |
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D .383 -.383 .461 1/3 .016 |
|
|
| Download AMC data (View Text File)
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Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Co(OD)2 |
| |
Parise J B, Theroux B, Li R, Loveday J S, Marshall W G, Klotz S |
| |
Physics and Chemistry of Minerals 25 (1998) 130-137 |
|
Pressure dependence of hydrogen bonding in metal deuteroxides: |
|
a neutron powder diffraction study of Mn(OD)2 and beta-Co(OD)2. |
|
Sample: P = 0.0 GPa |
|
_database_code_amcsd 0008117 |
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3.1834 3.1834 4.6445 90 90 120 P-3m1 |
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atom x y z occ Uiso |
|
Co 0 0 0 .001 |
|
O 1/3 2/3 .225 .0083 |
|
D .371 -.371 .427 1/3 .0016 |
|
|
| Download AMC data (View Text File)
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Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Co(OD)2 |
| |
Parise J B, Theroux B, Li R, Loveday J S, Marshall W G, Klotz S |
| |
Physics and Chemistry of Minerals 25 (1998) 130-137 |
|
Pressure dependence of hydrogen bonding in metal deuteroxides: |
|
a neutron powder diffraction study of Mn(OD)2 and beta-Co(OD)2. |
|
Sample: P = 0.5 GPa |
|
_database_code_amcsd 0008118 |
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3.167 3.167 4.600 90 90 120 P-3m1 |
|
atom x y z occ Uiso |
|
Co 0 0 0 .003 |
|
O 1/3 2/3 .227 .006 |
|
D .365 -.365 .431 1/3 .0016 |
|
|
| Download AMC data (View Text File)
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Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Co(OD)2 |
| |
Parise J B, Theroux B, Li R, Loveday J S, Marshall W G, Klotz S |
| |
Physics and Chemistry of Minerals 25 (1998) 130-137 |
|
Pressure dependence of hydrogen bonding in metal deuteroxides: |
|
a neutron powder diffraction study of Mn(OD)2 and beta-Co(OD)2. |
|
Sample: P = 3.3 GPa |
|
_database_code_amcsd 0008119 |
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3.139 3.139 4.483 90 90 120 P-3m1 |
|
atom x y z occ Uiso |
|
Co 0 0 0 .008 |
|
O 1/3 2/3 .234 .009 |
|
D .374 -.374 .446 1/3 .0019 |
|
|
| Download AMC data (View Text File)
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Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Co(OD)2 |
| |
Parise J B, Theroux B, Li R, Loveday J S, Marshall W G, Klotz S |
| |
Physics and Chemistry of Minerals 25 (1998) 130-137 |
|
Pressure dependence of hydrogen bonding in metal deuteroxides: |
|
a neutron powder diffraction study of Mn(OD)2 and beta-Co(OD)2. |
|
Sample: P = 5.6 GPa |
|
_database_code_amcsd 0008120 |
|
3.109 3.109 4.414 90 90 120 P-3m1 |
|
atom x y z occ Uiso |
|
Co 0 0 0 .0013 |
|
O 1/3 2/3 .238 .008 |
|
D .374 -.374 .448 1/3 .0028 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Co(OD)2 |
| |
Parise J B, Theroux B, Li R, Loveday J S, Marshall W G, Klotz S |
| |
Physics and Chemistry of Minerals 25 (1998) 130-137 |
|
Pressure dependence of hydrogen bonding in metal deuteroxides: |
|
a neutron powder diffraction study of Mn(OD)2 and beta-Co(OD)2. |
|
Sample: P = 7.5 GPa |
|
_database_code_amcsd 0008121 |
|
3.084 3.084 4.363 90 90 120 P-3m1 |
|
atom x y z occ Uiso |
|
Co 0 0 0 .001 |
|
O 1/3 2/3 .242 .008 |
|
D .386 -.386 .455 1/3 .0023 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Co(OD)2 |
| |
Parise J B, Theroux B, Li R, Loveday J S, Marshall W G, Klotz S |
| |
Physics and Chemistry of Minerals 25 (1998) 130-137 |
|
Pressure dependence of hydrogen bonding in metal deuteroxides: |
|
a neutron powder diffraction study of Mn(OD)2 and beta-Co(OD)2. |
|
Sample: P = 9.5 GPa |
|
_database_code_amcsd 0008122 |
|
3.059 3.059 4.283 90 90 120 P-3m1 |
|
atom x y z occ Uiso |
|
Co 0 0 0 .011 |
|
O 1/3 2/3 .247 .002 |
|
D .386 -.386 .457 1/3 .0017 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
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)
Download CIF data (View Text File)
Download diffraction data (View Text File)
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)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
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