|
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 |
|
_database_code_amcsd 0004363 |
|
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)
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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 |
|
_database_code_amcsd 0004364 |
|
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)
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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 |
|
_database_code_amcsd 0004365 |
|
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)
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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 |
|
_database_code_amcsd 0004366 |
|
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)
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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 |
|
_database_code_amcsd 0004367 |
|
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)
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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 |
|
_database_code_amcsd 0004368 |
|
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 |
|
_database_code_amcsd 0004369 |
|
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 |
|
_database_code_amcsd 0004370 |
|
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 |
|
_database_code_amcsd 0004371 |
|
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 |
|
_database_code_amcsd 0004372 |
|
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 |
|
_database_code_amcsd 0004373 |
|
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 |
|
_database_code_amcsd 0004374 |
|
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 |
|
_database_code_amcsd 0004375 |
|
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 |
|
_database_code_amcsd 0004376 |
|
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 |
|
_database_code_amcsd 0004377 |
|
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 |
|
_database_code_amcsd 0004378 |
|
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 |
|
_database_code_amcsd 0004379 |
|
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 |
|
_database_code_amcsd 0004380 |
|
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
|
| |
|
PbCl4 |
| |
Maley I J, Parsons S, Pulham C R |
 |
Acta Crystallographica E58 (2002) i79-i81 |
|
Lead(IV) chloride at 150 K |
|
Note: sample at T = 150 K |
|
_database_code_amcsd 0010384 |
|
10.542 5.359 11.958 90 115.83 90 I2/a |
|
atom x y z Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
Pb .75 .25755 0 .0184 .0187 .0184 .0159 0 .0055 0 |
|
Cl1 .5587 .0050 -.1292 .0263 .0219 .0280 .0239 -.0045 .0051 -.0033 |
|
Cl2 .8146 .5092 -.1292 .0275 .0303 .0270 .0258 -.0015 .0130 .0044 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
TiCl4 |
| |
Dawson A, Parkin A, Parsons S, Pulham C R, Young A L C |
|
Acta Crystallographica E58 (2002) i95-i97 |
|
Titanium(IV) chloride at 150 K |
|
Note: Sample at T = 150 K |
|
_database_code_amcsd 0010387 |
|
9.670 6.4737 9.682 90 102.168 90 P2_1/c |
|
atom x y z Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
Ti .25088 .07670 .13332 .0191 .0196 .0173 .0206 .00010 .00459 .00010 |
|
Cl2 .18975 .39226 .07654 .0314 .0373 .0204 .0361 .00472 .0068 .00359 |
|
Cl3 .07718 -.08326 .19569 .0321 .0265 .0351 .0360 -.00590 .0091 .00589 |
|
Cl4 .30678 -.07972 -.04467 .0314 .0351 .0325 .0277 .00338 .0089 -.00681 |
|
Cl5 .43145 .07485 .30888 .0300 .0265 .0319 .0284 .00021 -.0015 -.00142 |
|
|
| 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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