|
Wustite |
 |
Fjellvag H, Hauback B C, Vogt T, Stolen S |
 |
American Mineralogist 87 (2002) 347-349 |
|
Monoclinic nearly stoichiometric wustite at low temperatures |
|
Sample: BNL, T = 10 K |
|
5.2615 3.0334 3.0602 90 124.649 90 C2/m |
|
atom x y z occ |
|
Fe 0 0 0 .99 |
|
O 0 1/2 1/2 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Wustite |
|
Fjellvag H, Hauback B C, Vogt T, Stolen S |
|
American Mineralogist 87 (2002) 347-349 |
|
Monoclinic nearly stoichiometric wustite at low temperatures |
|
Sample: Kjeller, T = 8 K |
|
5.2642 3.0327 3.0626 90 124.646 90 C2/m |
|
atom x y z occ |
|
Fe 0 0 0 .99 |
|
O 0 1/2 1/2 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Iron |
|
Fjellvag H, Hauback B C, Vogt T, Stolen S |
|
American Mineralogist 87 (2002) 347-349 |
|
Monoclinic nearly stoichiometric wustite at low temperatures |
|
Sample: BNL, T = 10 K |
|
2.855 2.855 2.855 90 90 90 Im3m |
|
atom x y z |
|
Fe 0 0 0 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Iron |
|
Fjellvag H, Hauback B C, Vogt T, Stolen S |
|
American Mineralogist 87 (2002) 347-349 |
|
Monoclinic nearly stoichiometric wustite at low temperatures |
|
Sample: Kjeller, T = 8 K |
|
2.8604 2.8604 2.8604 90 90 90 Im3m |
|
atom x y z |
|
Fe 0 0 0 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Magnetite |
|
Fjellvag H, Hauback B C, Vogt T, Stolen S |
|
American Mineralogist 87 (2002) 347-349 |
|
Monoclinic nearly stoichiometric wustite at low temperatures |
|
Sample: BNL, T = 10 K |
|
8.3851 8.3851 8.3851 90 90 90 *Fd3m |
|
.125 .125 .125 |
|
atom x y z Biso |
|
FeA .125 .125 .125 0.37 |
|
FeB .5 .5 .5 0.47 |
|
O .2534 .2534 .2534 0.64 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Magnetite |
|
Fjellvag H, Hauback B C, Vogt T, Stolen S |
|
American Mineralogist 87 (2002) 347-349 |
|
Monoclinic nearly stoichiometric wustite at low temperatures |
|
Sample: Kjeller, T = 8 K |
|
8.3858 8.3858 8.3858 90 90 90 *Fd3m |
|
.125 .125 .125 |
|
atom x y z Biso |
|
FeA .125 .125 .125 0.37 |
|
FeB .5 .5 .5 0.47 |
|
O .2548 .2548 .2548 0.64 |
|
|
| Download AMC data (View Text File)
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Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Gonnardite |
|
Lee Y, Hriljac J A, Vogt T |
|
American Mineralogist 90 (2005) 247-251 |
|
Variable-temperature structural studies of tetranatrolite from Mt. Saint-Hilaire: |
|
Synchrotron X-ray powder diffraction and Rietveld analysis |
|
Sample: at ambient conditions |
|
13.1988 13.1988 6.6288 90 90 90 I-42d |
|
atom x y z occ Uiso |
|
SiT1 0 0 0 .537 .0080 |
|
AlT1 0 0 0 .463 .0080 |
|
SiT2 .0550 .1326 .6210 .537 .0080 |
|
AlT2 .0550 .1326 .6210 .463 .0080 |
|
O1 .3918 .25 .125 .0120 |
|
O2 .1339 .0607 .4780 .0120 |
|
O3 .0526 .0951 .8662 .0120 |
|
Na .6923 .25 .125 .731 .0268 |
|
Ca .6923 .25 .125 .237 .0268 |
|
Wat4 .1277 .25 .125 .038 |
|
Wat5 .875 .25 .125 .370 .038 |
|
|
| Download AMC data (View Text File)
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Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Gonnardite |
|
Lee Y, Hriljac J A, Vogt T |
|
American Mineralogist 90 (2005) 247-251 |
|
Variable-temperature structural studies of tetranatrolite from Mt. Saint-Hilaire: |
|
Synchrotron X-ray powder diffraction and Rietveld analysis |
|
Sample: T = 100 C |
|
13.0666 13.0666 6.6632 90 90 90 I-42d |
|
atom x y z occ Uiso |
|
SiT1 0 0 0 .537 .0083 |
|
AlT1 0 0 0 .463 .0083 |
|
SiT2 .0560 .1336 .6220 .537 .0083 |
|
AlT2 .0560 .1336 .6220 .463 .0083 |
|
O1 .3888 .25 .125 .0155 |
|
O2 .1351 .0590 .4857 .0155 |
|
O3 .0516 .0943 .8664 .0155 |
|
Na .6923 .25 .125 .731 .0195 |
|
Ca .6923 .25 .125 .237 .0195 |
|
Wat4 .1287 .25 .125 .023 |
|
Wat5 .895 .25 .125 .185 .023 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Gonnardite |
|
Lee Y, Hriljac J A, Vogt T |
|
American Mineralogist 90 (2005) 247-251 |
|
Variable-temperature structural studies of tetranatrolite from Mt. Saint-Hilaire: |
|
Synchrotron X-ray powder diffraction and Rietveld analysis |
|
Sample: T = 200 C |
|
12.9815 12.9815 6.6808 90 90 90 I-42d |
|
atom x y z occ Uiso |
|
SiT1 0 0 0 .537 .0119 |
|
AlT1 0 0 0 .463 .0119 |
|
SiT2 .0564 .1340 .6224 .537 .0119 |
|
AlT2 .0564 .1340 .6224 .463 .0119 |
|
O1 .3842 .25 .125 .0206 |
|
O2 .1356 .0591 .4881 .0206 |
|
O3 .0533 .0950 .8650 .0206 |
|
Na .6925 .25 .125 .731 .0240 |
|
Ca .6925 .25 .125 .237 .0240 |
|
Wat4 .1258 .25 .125 .027 |
|
Wat5 .942 .25 .125 .051 .027 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Gonnardite |
|
Lee Y, Hriljac J A, Vogt T |
|
American Mineralogist 90 (2005) 247-251 |
|
Variable-temperature structural studies of tetranatrolite from Mt. Saint-Hilaire: |
|
Synchrotron X-ray powder diffraction and Rietveld analysis |
|
Sample: T = 300 C, phase I |
|
12.9202 12.9202 6.6950 90 90 90 I-42d |
|
atom x y z occ Uiso |
|
SiT1 0 0 0 .537 .048 |
|
AlT1 0 0 0 .463 .048 |
|
SiT2 .051 .136 .625 .537 .048 |
|
AlT2 .051 .136 .625 .463 .048 |
|
O1 .392 .25 .125 .026 |
|
O2 .126 .069 .476 .026 |
|
O3 .045 .097 .862 .026 |
|
Na .687 .25 .125 .731 .046 |
|
Ca .687 .25 .125 .237 .046 |
|
Wat4 .134 .25 .125 .046 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Gonnardite |
|
Lee Y, Hriljac J A, Vogt T |
|
American Mineralogist 90 (2005) 247-251 |
|
Variable-temperature structural studies of tetranatrolite from Mt. Saint-Hilaire: |
|
Synchrotron X-ray powder diffraction and Rietveld analysis |
|
Sample: T = 300 C, phase II |
|
13.1503 13.1503 6.2469 90 90 90 I-42d |
|
atom x y z occ Uiso |
|
SiT1 0 0 0 .537 .0155 |
|
AlT1 0 0 0 .463 .0155 |
|
SiT2 .0526 .1302 .6186 .537 .0155 |
|
AlT2 .0526 .1302 .6186 .463 .0155 |
|
O1 .3949 .25 .125 .0171 |
|
O2 .1378 .0433 .5635 .0171 |
|
O3 -.0019 .1102 .8594 .0171 |
|
Na -.0282 .25 .125 .731 .036 |
|
Ca .026 .25 .125 .237 .036 |
|
Wat5 .800 .25 .125 .201 .036 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Tetranatrolite |
| |
Lee Y, Hriljac J A, Vogt T |
|
American Mineralogist 90 (2005) 247-251 |
|
Variable-temperature structural studies of tetranatrolite from Mt. Saint-Hilaire: |
|
Synchrotron X-ray powder diffraction and Rietveld analysis |
|
Sample: at ambient conditions |
|
13.1988 13.1988 6.6288 90 90 90 I-42d |
|
atom x y z occ Uiso |
|
SiT1 0 0 0 .537 .0080 |
|
AlT1 0 0 0 .463 .0080 |
|
SiT2 .0550 .1326 .6210 .537 .0080 |
|
AlT2 .0550 .1326 .6210 .463 .0080 |
|
O1 .3918 .25 .125 .0120 |
|
O2 .1339 .0607 .4780 .0120 |
|
O3 .0526 .0951 .8662 .0120 |
|
Na .6923 .25 .125 .731 .0268 |
|
Ca .6923 .25 .125 .237 .0268 |
|
Wat4 .1277 .25 .125 .038 |
|
Wat5 .875 .25 .125 .370 .038 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Tetranatrolite |
| |
Lee Y, Hriljac J A, Vogt T |
|
American Mineralogist 90 (2005) 247-251 |
|
Variable-temperature structural studies of tetranatrolite from Mt. Saint-Hilaire: |
|
Synchrotron X-ray powder diffraction and Rietveld analysis |
|
Sample: T = 100 C |
|
13.0666 13.0666 6.6632 90 90 90 I-42d |
|
atom x y z occ Uiso |
|
SiT1 0 0 0 .537 .0083 |
|
AlT1 0 0 0 .463 .0083 |
|
SiT2 .0560 .1336 .6220 .537 .0083 |
|
AlT2 .0560 .1336 .6220 .463 .0083 |
|
O1 .3888 .25 .125 .0155 |
|
O2 .1351 .0590 .4857 .0155 |
|
O3 .0516 .0943 .8664 .0155 |
|
Na .6923 .25 .125 .731 .0195 |
|
Ca .6923 .25 .125 .237 .0195 |
|
Wat4 .1287 .25 .125 .023 |
|
Wat5 .895 .25 .125 .185 .023 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Tetranatrolite |
| |
Lee Y, Hriljac J A, Vogt T |
|
American Mineralogist 90 (2005) 247-251 |
|
Variable-temperature structural studies of tetranatrolite from Mt. Saint-Hilaire: |
|
Synchrotron X-ray powder diffraction and Rietveld analysis |
|
Sample: T = 200 C |
|
12.9815 12.9815 6.6808 90 90 90 I-42d |
|
atom x y z occ Uiso |
|
SiT1 0 0 0 .537 .0119 |
|
AlT1 0 0 0 .463 .0119 |
|
SiT2 .0564 .1340 .6224 .537 .0119 |
|
AlT2 .0564 .1340 .6224 .463 .0119 |
|
O1 .3842 .25 .125 .0206 |
|
O2 .1356 .0591 .4881 .0206 |
|
O3 .0533 .0950 .8650 .0206 |
|
Na .6925 .25 .125 .731 .0240 |
|
Ca .6925 .25 .125 .237 .0240 |
|
Wat4 .1258 .25 .125 .027 |
|
Wat5 .942 .25 .125 .051 .027 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Tetranatrolite |
| |
Lee Y, Hriljac J A, Vogt T |
|
American Mineralogist 90 (2005) 247-251 |
|
Variable-temperature structural studies of tetranatrolite from Mt. Saint-Hilaire: |
|
Synchrotron X-ray powder diffraction and Rietveld analysis |
|
Sample: T = 300 C, phase I |
|
12.9202 12.9202 6.6950 90 90 90 I-42d |
|
atom x y z occ Uiso |
|
SiT1 0 0 0 .537 .048 |
|
AlT1 0 0 0 .463 .048 |
|
SiT2 .051 .136 .625 .537 .048 |
|
AlT2 .051 .136 .625 .463 .048 |
|
O1 .392 .25 .125 .026 |
|
O2 .126 .069 .476 .026 |
|
O3 .045 .097 .862 .026 |
|
Na .687 .25 .125 .731 .046 |
|
Ca .687 .25 .125 .237 .046 |
|
Wat4 .134 .25 .125 .046 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Tetranatrolite |
| |
Lee Y, Hriljac J A, Vogt T |
|
American Mineralogist 90 (2005) 247-251 |
|
Variable-temperature structural studies of tetranatrolite from Mt. Saint-Hilaire: |
|
Synchrotron X-ray powder diffraction and Rietveld analysis |
|
Sample: T = 300 C, phase II |
|
13.1503 13.1503 6.2469 90 90 90 I-42d |
|
atom x y z occ Uiso |
|
SiT1 0 0 0 .537 .0155 |
|
AlT1 0 0 0 .463 .0155 |
|
SiT2 .0526 .1302 .6186 .537 .0155 |
|
AlT2 .0526 .1302 .6186 .463 .0155 |
|
O1 .3949 .25 .125 .0171 |
|
O2 .1378 .0433 .5635 .0171 |
|
O3 -.0019 .1102 .8594 .0171 |
|
Na -.0282 .25 .125 .731 .036 |
|
Ca .026 .25 .125 .237 .036 |
|
Wat5 .800 .25 .125 .201 .036 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Paranatrolite |
|
Lee Y, Hriljac J A, Parise J B, Vogt T, |
|
American Mineralogist 90 (2005) 252-257 |
|
Pressure-induced stabilization of ordered paranatrolite: A new |
|
insight into the paranatrolite controversy |
|
Sample: at P = 0.99 GPa |
|
6.4800 19.293 9.8984 90 107.56 90 Cc |
|
atom x y z Uiso |
|
Si1 .500 .3746 .000 .013 |
|
Si2 .195 .3322 .181 .013 |
|
Si3 .544 .0802 .314 .013 |
|
Al1 .936 .4645 .093 .013 |
|
Al2 .346 .2154 .402 .013 |
|
O1 .509 .0295 .436 .013 |
|
O2 .492 .0485 .159 .013 |
|
O3 .408 .1527 .293 .013 |
|
O4 .099 .1947 .442 .013 |
|
O5 .308 .2987 .336 .013 |
|
O6 .063 .2784 .059 .013 |
|
O7 .416 .3498 .134 .013 |
|
O8 .086 .4052 .224 .013 |
|
O9 .801 .1046 .355 .013 |
|
O10 .655 .4441 .040 .013 |
|
Na1A .180 .1587 .044 .013 |
|
Na1B .587 .0998 -.053 .013 |
|
Wat2A .140 .0533 -.146 .013 |
|
Wat1A .932 .0743 .115 .013 |
|
Wat1B .368 .1905 -.098 .013 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Gonnardite |
|
Lee Y, Hriljac J A, Parise J B, Vogt T |
|
American Mineralogist 91 (2006) 247-251 |
|
Pressure-induced hydration in zeolite tetranatrolite |
|
Locality: Mt. Saint-Hilaire, Quebec, Canada |
|
Note: P = 0 GPa |
|
13.1988 13.1988 6.6288 90 90 90 I-42d |
|
atom x y z occ Uiso |
|
Na .6923 .25 .125 .731 .0268 |
|
Ca .6923 .25 .125 .237 .0268 |
|
Si1 0 0 0 .537 .0080 |
|
Al1 0 0 0 .463 .0080 |
|
Si2 .0550 .1326 .6210 .537 .0080 |
|
Al2 .0550 .1326 .6210 .463 .0080 |
|
O1 .3918 .25 .125 .0120 |
|
O2 .1339 .0607 .4780 .0120 |
|
O3 .0526 .0951 .8662 .0120 |
|
Wat4 .1277 .25 .125 .038 |
|
Wat5 .875 .25 .125 .370 .038 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Paranatrolite |
|
Lee Y, Hriljac J A, Parise J B, Vogt T |
|
American Mineralogist 91 (2006) 247-251 |
|
Pressure-induced hydration in zeolite tetranatrolite |
|
Locality: Mt. Saint-Hilaire, Quebec, Canada |
|
Note: P = 0.4 GPa |
|
6.580 19.002 9.936 90 108.97 90 Cc |
|
atom x y z occ Uiso |
|
Na1 .163 .142 .028 .731 .048 |
|
Ca1 .163 .142 .028 .237 .048 |
|
Na2 .563 .076 -.077 .731 .048 |
|
Ca2 .563 .076 -.077 .237 .048 |
|
Si1 .500 .3756 .000 .537 .024 |
|
Al1 .500 .3756 .000 .463 .024 |
|
Si2 .1979 .3353 .1845 .537 .024 |
|
Al2 .1979 .3353 .1845 .463 .024 |
|
Si3 .5491 .0853 .3195 .537 .024 |
|
Al3 .5491 .0853 .3195 .463 .024 |
|
Si4 .9341 .4631 .0918 .537 .024 |
|
Al4 .9341 .4631 .0918 .463 .024 |
|
Si5 .3498 .2192 .4061 .537 .024 |
|
Al5 .3498 .2192 .4061 .463 .024 |
|
O1 .520 .036 .450 .048 |
|
O2 .458 .043 .164 .048 |
|
O3 .409 .160 .303 .048 |
|
O4 .144 .191 .462 .048 |
|
O5 .305 .299 .345 .048 |
|
O6 .056 .278 .064 .048 |
|
O7 .409 .361 .134 .048 |
|
O8 .060 .404 .210 .048 |
|
O9 .805 .107 .347 .048 |
|
O10 .668 .446 .034 .048 |
|
Wat1 -.050 .064 -.182 .048 |
|
Wat2 .933 .063 .149 .048 |
|
Wat3 .387 .185 -.056 .048 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Paranatrolite |
|
Lee Y, Hriljac J A, Parise J B, Vogt T |
|
American Mineralogist 91 (2006) 247-251 |
|
Pressure-induced hydration in zeolite tetranatrolite |
|
Locality: Mt. Saint-Hilaire, Quebec, Canada |
|
Note: P = 0.8 GPa |
|
6.567 18.963 9.975 90 108.49 90 Cc |
|
atom x y z occ Uiso |
|
Na1 .156 .135 .021 .731 .039 |
|
Ca1 .156 .135 .021 .237 .039 |
|
Na2 .570 .083 -.070 .731 .039 |
|
Ca2 .570 .083 -.070 .237 .039 |
|
Si1 .500 .3756 0 .537 .016 |
|
Al1 .500 .3756 0 .463 .016 |
|
Si2 .2000 .3373 .1865 .537 .016 |
|
Al2 .2000 .3373 .1865 .463 .016 |
|
Si3 .5472 .0834 .3176 .537 .016 |
|
Al3 .5472 .0834 .3176 .463 .016 |
|
Si4 .9371 .4661 .0949 .537 .016 |
|
Al4 .9371 .4661 .0949 .463 .016 |
|
Si5 .3506 .2200 .4069 .537 .016 |
|
Al5 .3506 .2200 .4069 .463 .016 |
|
O1 .502 .032 .443 .039 |
|
O2 .456 .048 .158 .039 |
|
O3 .418 .161 .306 .039 |
|
O4 .129 .193 .451 .039 |
|
O5 .304 .300 .345 .039 |
|
O6 .041 .281 .070 .039 |
|
O7 .416 .357 .135 .039 |
|
O8 .085 .411 .215 .039 |
|
O9 .807 .101 .353 .039 |
|
O10 .674 .444 .045 .039 |
|
Wat1 .078 .045 -.165 .039 |
|
Wat2 .924 .067 .128 .039 |
|
Wat3 .357 .183 -.087 .5 .039 |
|
Wat4 .621 .194 .123 .5 .039 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Paranatrolite |
|
Lee Y, Hriljac J A, Parise J B, Vogt T |
|
American Mineralogist 91 (2006) 247-251 |
|
Pressure-induced hydration in zeolite tetranatrolite |
|
Locality: Mt. Saint-Hilaire, Quebec, Canada |
|
Note: P = 1.1 GPa |
|
6.556 18.950 9.972 90 108.47 90 Cc |
|
atom x y z occ Uiso |
|
Na1 .158 .137 .023 .731 .048 |
|
Ca1 .158 .137 .023 .237 .048 |
|
Na2 .566 .079 -.075 .731 .048 |
|
Ca2 .566 .079 -.075 .237 .048 |
|
Si1 .500 .3757 .000 .537 .016 |
|
Al1 .500 .3757 .000 .463 .016 |
|
Si2 .1990 .3363 .1855 .537 .016 |
|
Al2 .1990 .3363 .1855 .463 .016 |
|
Si3 .5473 .0835 .3177 .537 .016 |
|
Al3 .5473 .0835 .3177 .463 .016 |
|
Si4 .9357 .4647 .0934 .537 .016 |
|
Al4 .9357 .4647 .0934 .463 .016 |
|
Si5 .3491 .2185 .4053 .537 .016 |
|
Al5 .3491 .2185 .4053 .463 .016 |
|
O1 .502 .033 .443 .048 |
|
O2 .461 .046 .159 .048 |
|
O3 .416 .161 .303 .048 |
|
O4 .129 .192 .449 .048 |
|
O5 .303 .299 .344 .048 |
|
O6 .041 .281 .067 .048 |
|
O7 .411 .357 .132 .048 |
|
O8 .079 .409 .214 .048 |
|
O9 .808 .100 .352 .048 |
|
O10 .673 .444 .045 .048 |
|
Wat1 .104 .050 -.155 .048 |
|
Wat2 .929 .073 .119 .048 |
|
Wat3 .356 .189 -.096 .5 .048 |
|
Wat4 .598 .193 .105 .5 .048 |
|
|
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View JMOL 3-D Structure
|
| |
|
Paranatrolite |
|
Lee Y, Hriljac J A, Parise J B, Vogt T |
|
American Mineralogist 91 (2006) 247-251 |
|
Pressure-induced hydration in zeolite tetranatrolite |
|
Locality: Mt. Saint-Hilaire, Quebec, Canada |
|
Note: P = 2.5 GPa |
|
6.512 18.850 9.901 90 108.73 90 Cc |
|
atom x y z occ Uiso |
|
Na1 .156 .135 .021 .731 .030 |
|
Ca1 .156 .135 .021 .237 .030 |
|
Na2 .569 .082 -.071 .731 .030 |
|
Ca2 .569 .082 -.071 .237 .030 |
|
Si1 .500 .3803 .000 .537 .054 |
|
Al1 .500 .3803 .000 .463 .054 |
|
Si2 .1989 .3362 .1854 .537 .054 |
|
Al2 .1989 .3362 .1854 .463 .054 |
|
Si3 .5493 .0855 .3197 .537 .054 |
|
Al3 .5493 .0855 .3197 .463 .054 |
|
Si4 .9350 .4640 .0927 .537 .054 |
|
Al4 .9350 .4640 .0927 .463 .054 |
|
Si5 .3479 .2173 .4042 .537 .054 |
|
Al5 .3479 .2173 .4042 .463 .054 |
|
O1 .475 .035 .434 .030 |
|
O2 .472 .047 .158 .030 |
|
O3 .442 .166 .304 .030 |
|
O4 .137 .183 .446 .030 |
|
O5 .289 .299 .346 .030 |
|
O6 .044 .278 .067 .030 |
|
O7 .414 .355 .132 .030 |
|
O8 .076 .408 .214 .030 |
|
O9 .814 .093 .352 .030 |
|
O10 .665 .450 .057 .030 |
|
Wat1 .065 .061 -.130 .030 |
|
Wat2 .937 .074 .115 .030 |
|
Wat3 .353 .171 -.112 .5 .030 |
|
Wat4 .761 .178 .194 .5 .030 |
|
|
| Download AMC data (View Text File)
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|
| |
|
Gonnardite |
|
Lee Y, Hriljac J A, Parise J B, Vogt T |
|
American Mineralogist 91 (2006) 247-251 |
|
Pressure-induced hydration in zeolite tetranatrolite |
|
Locality: Mt. Saint-Hilaire, Quebec, Canada |
|
Note: P = 4.2 GPa |
|
Note: high-pressure superhydrated phase |
|
12.959 12.959 6.5446 90 90 90 I-42d |
|
atom x y z occ Uiso |
|
Na .695 .25 .125 .731 .028 |
|
Ca .695 .25 .125 .237 .028 |
|
Si1 0 0 0 .537 .028 |
|
Al1 0 0 0 .463 .028 |
|
Si2 .0538 .1314 .6198 .537 .028 |
|
Al2 .0538 .1314 .6198 .463 .028 |
|
O1 .399 .25 .125 .028 |
|
O2 .140 .055 .521 .028 |
|
O3 .036 .115 .885 .028 |
|
Wat4 .130 .25 .125 .028 |
|
Wat5 .897 .25 .125 .028 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Gonnardite |
|
Lee Y, Hriljac J A, Parise J B, Vogt T |
|
American Mineralogist 91 (2006) 247-251 |
|
Pressure-induced hydration in zeolite tetranatrolite |
|
Locality: Mt. Saint-Hilaire, Quebec, Canada |
|
Note: P = 5.4 GPa on release |
|
Note: high-pressure superhydrated phase |
|
12.910 12.910 6.540 90 90 90 I-42d |
|
atom x y z occ Uiso |
|
Na .691 .25 .125 .731 .022 |
|
Ca .691 .25 .125 .237 .022 |
|
Si1 0 0 0 .537 .022 |
|
Al1 0 0 0 .463 .022 |
|
Si2 .0575 .1351 .6235 .537 .022 |
|
Al2 .0575 .1351 .6235 .463 .022 |
|
O1 .379 .25 .125 .022 |
|
O2 .138 .045 .531 .022 |
|
O3 .020 .110 .873 .022 |
|
Wat4 .131 .25 .125 .022 |
|
Wat5 .898 .25 .125 .022 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Gonnardite |
|
Lee Y, Hriljac J A, Parise J B, Vogt T |
|
American Mineralogist 91 (2006) 247-251 |
|
Pressure-induced hydration in zeolite tetranatrolite |
|
Locality: Mt. Saint-Hilaire, Quebec, Canada |
|
Note: P = 6.9 GPa |
|
Note: high-pressure superhydrated phase |
|
12.761 12.761 6.5127 90 90 90 I-42d |
|
atom x y z occ Uiso |
|
Na .694 .25 .125 .731 .026 |
|
Ca .694 .25 .125 .237 .026 |
|
Si1 0 0 0 .537 .026 |
|
Al1 0 0 0 .463 .026 |
|
Si2 .0552 .1328 .6212 .537 .026 |
|
Al2 .0552 .1328 .6212 .463 .026 |
|
O1 .379 .25 .125 .026 |
|
O2 .144 .050 .542 .026 |
|
O3 .017 .111 .873 .026 |
|
Wat4 .125 .25 .125 .026 |
|
Wat5 .889 .25 .125 .026 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Laumontite |
|
Lee Y, Hriljac J A, Vogt T |
| |
Physics and Chemistry of Minerals 31 (2004) 421-428 |
|
Pressure-induced migration of zeolitic water in laumontite |
|
Sample: Pleasant Valley, Connecticut, NMNH R4159; P = ambient |
|
14.7514 13.0827 7.5648 90 111.997 90 C2/m |
|
atom x y z occ Uiso |
|
Ca .282 .5 .770 .007 |
|
Al .1317 .3104 .7285 .007 |
|
Si1 .2412 .3798 .1644 .007 |
|
Si2 .0879 .3843 .3346 .007 |
|
O1 .259 .5 .217 .007 |
|
O2 .215 .364 .938 .007 |
|
O3 .152 .390 .561 .007 |
|
O4 .152 .338 .220 .007 |
|
O5 .339 .318 .290 .007 |
|
O6 .056 .5 .261 .007 |
|
O7 .010 .317 .710 .007 |
|
Wat2 .409 .448 .016 .5 .007 |
|
Wat5 .5 .463 .5 .5 .007 |
|
Wat8 .131 .094 .333 .76 .007 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Laumontite |
|
Lee Y, Hriljac J A, Vogt T |
| |
Physics and Chemistry of Minerals 31 (2004) 421-428 |
|
Pressure-induced migration of zeolitic water in laumontite |
|
Sample: Pleasant Valley, Connecticut, NMNH R4159; P = 0.2 GPa |
|
14.8831 13.1820 7.5387 90 110.181 90 C2/m |
|
atom x y z occ Uiso |
|
Ca .269 .5 .733 .038 |
|
Al .1255 .3097 .7316 .038 |
|
Si1 .2434 .3825 .1628 .038 |
|
Si2 .0794 .3865 .3273 .038 |
|
O1 .272 .5 .215 .038 |
|
O2 .202 .369 .935 .038 |
|
O3 .137 .389 .554 .038 |
|
O4 .156 .349 .230 .038 |
|
O5 .336 .315 .275 .038 |
|
O6 .040 .5 .257 .038 |
|
O7 .007 .305 .724 .038 |
|
Wat1 .026 .140 .047 .5 .038 |
|
Wat2 .594 .5 -.021 .038 |
|
Wat5 .5 .5 .5 .038 |
|
Wat8 .143 .126 .371 .038 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Laumontite |
|
Lee Y, Hriljac J A, Vogt T |
| |
Physics and Chemistry of Minerals 31 (2004) 421-428 |
|
Pressure-induced migration of zeolitic water in laumontite |
|
Sample: Pleasant Valley, Connecticut, NMNH R4159; P = 0.3 GPa |
|
14.8913 13.1661 7.5284 90 110.008 90 C2/m |
|
atom x y z occ Uiso |
|
Ca .267 .5 .726 .026 |
|
Al .1275 .3105 .7293 .026 |
|
Si1 .2422 .3821 .1598 .026 |
|
Si2 .0792 .3872 .3260 .026 |
|
O1 .270 .5 .210 .026 |
|
O2 .206 .367 .933 .026 |
|
O3 .139 .390 .552 .026 |
|
O4 .152 .349 .222 .026 |
|
O5 .334 .314 .279 .026 |
|
O6 .040 .5 .251 .026 |
|
O7 .009 .308 .724 .026 |
|
Wat1 .024 .155 .046 .5 .026 |
|
Wat2 .413 .5 .011 .026 |
|
Wat5 .5 .5 .5 .026 |
|
Wat8 .140 .122 .365 .026 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Laumontite |
|
Lee Y, Hriljac J A, Vogt T |
| |
Physics and Chemistry of Minerals 31 (2004) 421-428 |
|
Pressure-induced migration of zeolitic water in laumontite |
|
Sample: Pleasant Valley, Connecticut, NMNH R4159; P = 0.6 GPa |
|
14.8795 13.1442 7.5078 90 109.920 90 C2/m |
|
atom x y z Uiso |
|
Ca .270 .5 .735 .036 |
|
Al .1278 .3077 .7282 .036 |
|
Si1 .2407 .3803 .1587 .036 |
|
Si2 .0767 .3871 .3233 .036 |
|
O1 .265 .5 .197 .036 |
|
O2 .209 .360 .933 .036 |
|
O3 .136 .389 .550 .036 |
|
O4 .150 .349 .220 .036 |
|
O5 .334 .317 .284 .036 |
|
O6 .037 .5 .250 .036 |
|
O7 .011 .307 .731 .036 |
|
Wat1 .000 .153 .000 .036 |
|
Wat2 .409 .5 .013 .036 |
|
Wat5 .5 .5 .5 .036 |
|
Wat8 .146 .122 .366 .036 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Laumontite |
|
Lee Y, Hriljac J A, Vogt T |
| |
Physics and Chemistry of Minerals 31 (2004) 421-428 |
|
Pressure-induced migration of zeolitic water in laumontite |
|
Sample: Pleasant Valley, Connecticut, NMNH R4159; P = 1.1 GPa |
|
14.8486 13.1211 7.4774 90 110.001 90 C2/m |
|
atom x y z Uiso |
|
Ca .270 .5 .725 .038 |
|
Al .1293 .3095 .7284 .038 |
|
Si1 .2398 .3813 .1576 .038 |
|
Si2 .0743 .3869 .3172 .038 |
|
O1 .266 .5 .208 .038 |
|
O2 .212 .365 .931 .038 |
|
O3 .134 .389 .545 .038 |
|
O4 .146 .349 .209 .038 |
|
O5 .331 .315 .284 .038 |
|
O6 .036 .5 .241 .038 |
|
O7 .013 .306 .737 .038 |
|
Wat1 .000 .154 .000 .038 |
|
Wat2 .414 .5 .031 .038 |
|
Wat5 .5 .5 .5 .038 |
|
Wat8 .139 .123 .377 .038 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Laumontite |
|
Lee Y, Hriljac J A, Vogt T |
| |
Physics and Chemistry of Minerals 31 (2004) 421-428 |
|
Pressure-induced migration of zeolitic water in laumontite |
|
Sample: Pleasant Valley, Connecticut, NMNH R4159; P = 1.7 GPa |
|
14.7934 13.0979 7.4420 90 110.166 90 C2/m |
|
atom x y z Uiso |
|
Ca .269 .5 .722 .053 |
|
Al .1309 .3112 .7312 .053 |
|
Si1 .2405 .3823 .1610 .053 |
|
Si2 .0768 .3859 .3191 .053 |
|
O1 .265 .500 .224 .053 |
|
O2 .213 .371 .932 .053 |
|
O3 .138 .390 .547 .053 |
|
O4 .149 .344 .213 .053 |
|
O5 .333 .315 .283 .053 |
|
O6 .039 .5 .246 .053 |
|
O7 .014 .308 .735 .053 |
|
Wat1 .000 .154 .000 .053 |
|
Wat2 .420 .5 .039 .053 |
|
Wat5 .5 .5 .5 .053 |
|
Wat8 .134 .126 .378 .053 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Laumontite |
|
Lee Y, Hriljac J A, Vogt T |
| |
Physics and Chemistry of Minerals 31 (2004) 421-428 |
|
Pressure-induced migration of zeolitic water in laumontite |
|
Sample: Pleasant Valley, Connecticut, NMNH R4159; P = 2.4 GPa |
|
14.7204 13.1084 7.4080 90 110.512 90 C2/m |
|
atom x y z occ Uiso |
|
Ca .277 .5 .709 .013 |
|
Al .1308 .3111 .7348 .013 |
|
Si1 .2444 .3815 .1664 .013 |
|
Si2 .0815 .3866 .3200 .013 |
|
O1 .263 .5 .230 .013 |
|
O2 .215 .370 .935 .013 |
|
O3 .139 .390 .551 .013 |
|
O4 .154 .339 .219 .013 |
|
O5 .340 .316 .287 .013 |
|
O6 .048 .5 .236 .013 |
|
O7 .013 .313 .740 .013 |
|
Wat1 .002 .175 .065 .5 .013 |
|
Wat2 .438 .5 .153 .013 |
|
Wat5 .5 .576 .5 .5 .013 |
|
Wat8 .122 .126 .369 .013 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Ba(OH)2.3H2O |
| |
Lutz H D, Kellersohn T, Vogt T |
 |
Acta Crystallographica C46 (1990) 361-363 |
|
Hydrogen bonding in barium hydroxide trihydrate by neutron diffraction |
|
7.640 11.403 5.965 90 90 90 Pnma |
|
atom x y z U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
Ba .5452 .25 .9214 .0145 .0173 .0109 0 -.0005 0 |
|
O1 .4013 .25 .4805 .0186 .0215 .0210 0 .0049 0 |
|
O2 .7365 .3993 .6313 .0215 .0217 .0223 -.0028 -.0027 .0046 |
|
O3 .5643 .4175 .2425 .0249 .0203 .0196 -.0007 -.0003 -.0016 |
|
H1 .4557 .3180 .4016 .038 .027 .029 -.002 .005 .001 |
|
H21 .8043 .4727 .6667 .033 .026 .034 -.003 .001 -.001 |
|
H22 .6765 .4116 .4829 .033 .032 .028 -.001 -.003 .003 |
|
H3 .4669 .4688 .2504 .035 .036 .062 .009 .006 .006 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Sr(IO3)2.H2O |
| |
Lutz H D, Kellersohn T, Vogt T |
|
Acta Crystallographica C46 (1990) 979-981 |
|
Structural instability of the water molecule in Sr(IO3)2.H2O, |
|
a neutron diffraction study |
|
8.9003 7.748 9.6496 90 90.230 90 I2/c |
|
atom x y z U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
Sr .0 .4083 .25 .0177 .0172 .0257 0 .0095 0 |
|
I .2644 .2809 .5598 .0112 .0131 .0125 .0004 .0024 .0008 |
|
O1 .0676 .3363 .5644 .0142 .0229 .0302 .0030 .0034 .0022 |
|
O2 .2620 .0874 .6667 .0203 .0198 .0241 .0026 .0076 .0072 |
|
O3 .2715 .1840 .3918 .0217 .0306 .0160 .0011 .0019 .0055 |
|
O4 .0 .0832 .25 .0159 .0218 .0997 0 .0030 0 |
|
H .0846 .0173 .2250 .0319 .0437 .0574 .0095 .0037 .0089 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
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