|
Edingtonite |
 |
Gatta G D, Ballaran T B, Comodi P, Zanazzi P F |
 |
American Mineralogist 89 (2004) 633-639 |
|
Isothermal equation of state and compressional behavior of tetragonal edingtonite |
|
Sample at P = 0.0001 GPa in air |
|
_database_code_amcsd 0003529 |
|
9.5909 9.5909 6.5339 90 90 90 P-42_1m |
|
atom x y z occ Uiso |
|
Ba1 .5 .0 .64292 .79 .01583 |
|
Ba2 .5 .0 .5938 .15 .0138 |
|
SiT1 .0 .0 .0 .60 .00933 |
|
AlT1 .0 .0 .0 .40 .00933 |
|
SiT2 -.17347 .09318 .38107 .61 .00934 |
|
AlT2 -.17347 .09318 .38107 .39 .00934 |
|
O1 .17297 .32703 .62436 .01337 |
|
O23 -.04481 .19643 .46501 .01664 |
|
O45 -.13667 .03769 .14424 .01659 |
|
Wat1 .17659 .32341 .1461 .79 .0310 |
|
Wat2 .37786 .12214 -.0251 .98 .0581 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Edingtonite |
|
Gatta G D, Ballaran T B, Comodi P, Zanazzi P F |
|
American Mineralogist 89 (2004) 633-639 |
|
Isothermal equation of state and compressional behavior of tetragonal edingtonite |
|
Sample at P = 0.0001 GPa in diamond cell |
|
_database_code_amcsd 0003530 |
|
9.5909 9.5909 6.5339 90 90 90 P-42_1m |
|
atom x y z occ Uiso |
|
Ba1 .5 .0 .6448 .76 .0193 |
|
Ba2 .5 .0 .5938 .15 .0269 |
|
SiT1 .0 .0 .0 .60 .0148 |
|
AlT1 .0 .0 .0 .40 .0148 |
|
SiT2 -.17337 .09321 .38132 .61 .01698 |
|
AlT2 -.17337 .09321 .38132 .39 .01698 |
|
O1 .17285 .32715 .6195 .0209 |
|
O23 -.04456 .1945 .4665 .0227 |
|
O45 -.1364 .03823 .1456 .0219 |
|
Wat1 .1786 .3213 .1405 .74 .0376 |
|
Wat2 .3740 .1259 -.0192 .92 .066 |
|
|
| Download AMC data (View Text File)
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|
| |
|
Edingtonite |
|
Gatta G D, Ballaran T B, Comodi P, Zanazzi P F |
|
American Mineralogist 89 (2004) 633-639 |
|
Isothermal equation of state and compressional behavior of tetragonal edingtonite |
|
Sample at P = 2.285 GPa |
|
_database_code_amcsd 0003531 |
|
9.4669 9.4669 6.4765 90 90 90 P-42_1m |
|
atom x y z occ Uiso |
|
Ba1 .5 .0 .64407 .84 .0156 |
|
Ba2 .5 .0 .599 .04 .035 |
|
SiT1 .0 .0 .0 .60 .0185 |
|
AlT1 .0 .0 .0 .40 .0185 |
|
SiT2 -.17650 .08882 .38125 .61 .01860 |
|
AlT2 -.17650 .08882 .38125 .39 .01860 |
|
O1 .16745 .33255 .6277 .0179 |
|
O23 -.05014 .19435 .4589 .0229 |
|
O45 -.14302 .03088 .1435 .0242 |
|
Wat1 .1793 .3206 .1552 .74 .0160 |
|
Wat2 .3774 .1225 -.0136 .92 .0499 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Edingtonite |
|
Gatta G D, Ballaran T B, Comodi P, Zanazzi P F |
|
American Mineralogist 89 (2004) 633-639 |
|
Isothermal equation of state and compressional behavior of tetragonal edingtonite |
|
Sample at P = 4.611 GPa |
|
_database_code_amcsd 0003532 |
|
9.3466 9.3466 6.42705 90 90 90 P-42_1m |
|
atom x y z occ Uiso |
|
Ba1 .5 .0 .64515 .89 .01287 |
|
SiT1 .0 .0 .0 .60 .0170 |
|
AlT1 .0 .0 .0 .40 .0170 |
|
SiT2 -.17921 .08614 .38026 .61 .0139 |
|
AlT2 -.17921 .08614 .38026 .39 .0139 |
|
O1 .1588 .3411 .6303 .0153 |
|
O23 -.0508 .1909 .4544 .0236 |
|
O45 -.1480 .0230 .1438 .0203 |
|
Wat1 .1851 .3148 .1613 .74 .0106 |
|
Wat2 .3757 .1243 -.0170 .92 .0446 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Levyne-Ca |
|
Gatta G D, Comodi P, Zanazzi P F, Ballaran T B |
|
American Mineralogist 90 (2005) 645-652 |
|
Anomalous elastic behavior and high-pressure structural evolution of zeolite levyne |
|
Locality: Beech Creek, Grant County, Oregon |
|
P = .0001 GPa uncompressed |
|
_database_code_amcsd 0003750 |
|
13.335 13.335 22.823 90 90 120 R-3m |
|
atom x y z occ Uiso |
|
Ca1 0 0 .1403 .77 .023 |
|
Ca2 0 0 .2844 .23 .059 |
|
K4 0 0 .431 .24 .14 |
|
Na5 0 0 .5 .3 .005 |
|
Si1 .0002 .2323 .07008 .637 .0149 |
|
Al1 .0002 .2323 .07008 .363 .0149 |
|
Si2 .2391 0 .5 .797 .0134 |
|
Al2 .2391 0 .5 .203 .0134 |
|
O1 .0349 .3500 .1081 .0323 |
|
O2 .0915 -.0915 .0835 .028 |
|
O3 .1288 -.1288 -.0919 .030 |
|
O4 .2630 0 0 .033 |
|
O5 .2225 -.2225 .1796 .031 |
|
Wat1 .1533 .0766 .2107 .059 |
|
Wat2 .1218 .243 .2854 .159 |
|
Wat3 .158 .079 .3496 .173 |
|
Wat4 .210 .421 .287 .13 .04 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Levyne-Ca |
|
Gatta G D, Comodi P, Zanazzi P F, Ballaran T B |
|
American Mineralogist 90 (2005) 645-652 |
|
Anomalous elastic behavior and high-pressure structural evolution of zeolite levyne |
|
Locality: Beech Creek, Grant County, Oregon |
|
P = .79 GPa |
|
_database_code_amcsd 0003751 |
|
13.196 13.196 22.895 90 90 120 R-3m |
|
atom x y z occ Uiso |
|
Ca1 0 0 .136 .65 .026 |
|
Ca2 0 0 .280 .49 .04 |
|
K4 0 0 .437 .28 .01 |
|
Na5 0 0 .5 .4 .08 |
|
Si1 .0004 .2347 .0678 .637 .012 |
|
Al1 .0004 .2347 .0678 .363 .012 |
|
Si2 .2422 0 .5 .797 .006 |
|
Al2 .2422 0 .5 .203 .006 |
|
O1 .028 .348 .1085 .043 |
|
O2 .0976 -.0975 .078 .041 |
|
O3 .1281 -.1281 -.086 .033 |
|
O4 .273 0 0 .029 |
|
O5 .2196 -.2196 .1743 .014 |
|
Wat1 .152 .076 .201 .042 |
|
Wat2 .119 .239 .285 .08 |
|
Wat3 .156 .078 .354 .07 |
|
Wat4 .219 .438 .286 .13 .01 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Levyne-Ca |
|
Gatta G D, Comodi P, Zanazzi P F, Ballaran T B |
|
American Mineralogist 90 (2005) 645-652 |
|
Anomalous elastic behavior and high-pressure structural evolution of zeolite levyne |
|
Locality: Beech Creek, Grant County, Oregon |
|
P = 3.0 GPa |
|
_database_code_amcsd 0003752 |
|
13.000 13.000 22.676 90 90 120 R-3m |
|
atom x y z occ Uiso |
|
Ca1 0 0 .134 .64 .027 |
|
Ca2 0 0 .276 .64 .033 |
|
K4 0 0 .422 .28 .01 |
|
Na5 0 0 .5 .5 .04 |
|
Si1 .0005 .2365 .0668 .637 .013 |
|
Al1 .0005 .2365 .0668 .363 .013 |
|
Si2 .2438 0 .5 .797 .008 |
|
Al2 .2438 0 .5 .203 .008 |
|
O1 .024 .346 .1092 .079 |
|
O2 .1004 -.1004 .077 .053 |
|
O3 .1269 -.1269 -.083 .039 |
|
O4 .274 0 0 .038 |
|
O5 .2182 -.2182 .1719 .017 |
|
Wat1 .153 .0763 .202 .021 |
|
Wat2 .118 .237 .291 .048 |
|
Wat3 .158 .079 .355 .07 |
|
Wat4 .228 .456 .267 .12 .02 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Levyne-Ca |
|
Gatta G D, Comodi P, Zanazzi P F, Ballaran T B |
|
American Mineralogist 90 (2005) 645-652 |
|
Anomalous elastic behavior and high-pressure structural evolution of zeolite levyne |
|
Locality: Beech Creek, Grant County, Oregon |
|
P = .0001 GPa decompressed |
|
_database_code_amcsd 0003753 |
|
13.327 13.327 22.861 90 90 120 R-3m |
|
atom x y z occ Uiso |
|
Ca1 0 0 .1364 .77 .031 |
|
Ca2 0 0 .2815 .31 .056 |
|
K4 0 0 .444 .25 .066 |
|
Na5 0 0 .5 .1 .01 |
|
Si1 -.0003 .2335 .06896 .637 .0160 |
|
Al1 -.0003 .2335 .06896 .363 .0160 |
|
Si2 .2399 0 .5 .797 .0145 |
|
Al2 .2399 0 .5 .203 .0145 |
|
O1 .0334 .3500 .1080 .035 |
|
O2 .0925 -.0925 .0816 .032 |
|
O3 .1285 -.1285 -.0899 .035 |
|
O4 .2687 0 0 .034 |
|
O5 .2219 -.2219 .1783 .034 |
|
Wat1 .1528 .0764 .2093 .060 |
|
Wat2 .1207 .241 .2866 .133 |
|
Wat3 .156 .078 .3523 .142 |
|
Wat4 .210 .420 .2871 .24 .028 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Na(NaMg)Mg5Si8O22(OH)2 |
| |
Iezzi G, Gatta G D, Kockelmann W, Della Ventura G, Rinaldi R, Schafer W, Piccinini M, Gaillard F |
| |
American Mineralogist 90 (2004) 695-700 |
|
Low-T neutron powder-diffraction and synchrotron-radiation IR study of synthetic |
|
amphibole Na(NaMg)Mg5Si8O22(OH)2 |
|
Sample: T = 298 K |
|
_database_code_amcsd 0003767 |
|
9.71887 17.93853 5.26923 90 102.526 90 P2_1/m |
|
atom x y z occ Uiso |
|
NaA .26338 .25 .07195 .83 .0389 |
|
MgA .26338 .25 .07195 .07 .0389 |
|
Mg1 -.24026 .33930 .49828 .0111 |
|
Mg2 -.25348 .43071 .98116 .0111 |
|
Mg3 -.25237 .25 .97893 .0111 |
|
Mg4 -.25268 .50848 .48420 .37 .0111 |
|
Na4 -.25268 .50848 .48420 .31 .0111 |
|
Mg4’ -.26475 .52501 .49913 .16 .0111 |
|
Na4’ -.26475 .52501 .49913 .13 .0111 |
|
Si1A .03422 .33480 .25975 .00243 |
|
Si1B .53040 .83483 .29506 .00243 |
|
Si2A .03285 .42143 .77063 .00243 |
|
Si2B .54682 .91992 .80318 .00243 |
|
O1A -.13689 .33642 .19974 .00545 |
|
O1B .36433 .83681 .21721 .00545 |
|
O2A -.13270 .42159 .70449 .00545 |
|
O2B .37237 .92224 .74352 .00545 |
|
O3A -.14897 .25 .69317 .00545 |
|
O3B .35927 .75 .72024 .00545 |
|
O4A .11586 .50067 .79981 .00545 |
|
O4B .63000 .99316 .76836 .00545 |
|
O5A .09732 .36704 .02195 .00545 |
|
O5B .59913 .88482 .09577 .00545 |
|
O6A .09833 .37993 .53135 .00545 |
|
O6B .59665 .85784 .60458 .00545 |
|
O7A .08949 .25 .30087 .00545 |
|
O7B .58745 .75 .26427 .00545 |
|
H1 -.04703 .25 .75663 .71 .0389 |
|
D1 -.04703 .25 .75663 .29 .0389 |
|
H2 .53670 .25 .21170 .66 .0389 |
|
D2 .53670 .25 .21170 .34 .0389 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Na(NaMg)Mg5Si8O22(OH)2 |
| |
Iezzi G, Gatta G D, Kockelmann W, Della Ventura G, Rinaldi R, Schafer W, Piccinini M, Gaillard F |
| |
American Mineralogist 90 (2004) 695-700 |
|
Low-T neutron powder-diffraction and synchrotron-radiation IR study of synthetic |
|
amphibole Na(NaMg)Mg5Si8O22(OH)2 |
|
Sample: T = 8 K |
|
_database_code_amcsd 0003768 |
|
9.70169 17.89537 5.25744 90 102.597 90 P2_1/m |
|
atom x y z occ Uiso |
|
NaA .26461 .25 .06038 .83 .00688 |
|
MgA .26461 .25 .06038 .07 .00688 |
|
Mg1 -.24280 .33860 .48952 .00688 |
|
Mg2 -.25451 .43158 .97520 .00688 |
|
Mg3 -.25442 .25 .95277 .00688 |
|
Mg4 -.24565 .50741 .48160 .37 .00688 |
|
Na4 -.24565 .50741 .48160 .31 .00688 |
|
Mg4’ -.27291 .52696 .50151 .16 .00688 |
|
Na4’ -.27291 .52696 .50151 .13 .00688 |
|
Si1A .03609 .33535 .25812 .00328 |
|
Si1B .53071 .83565 .30186 .00328 |
|
Si2A .03892 .42099 .76004 .00328 |
|
Si2B .54552 .91791 .80965 .00328 |
|
O1A -.13735 .33691 .19646 .00357 |
|
O1B .36675 .83608 .22068 .00357 |
|
O2A -.13335 .42242 .70321 .00357 |
|
O2B .37525 .91974 .74919 .00357 |
|
O3A -.15111 .25 .70244 .00357 |
|
O3B .35997 .75 .71712 .00357 |
|
O4A .11908 .49933 .80839 .00357 |
|
O4B .63160 .99345 .77154 .00357 |
|
O5A .09694 .36393 .01295 .00357 |
|
O5B .60373 .88605 .10438 .00357 |
|
O6A .09837 .38166 .52814 .00357 |
|
O6B .59421 .85628 .61049 .00357 |
|
O7A .08616 .25 .30292 .00357 |
|
O7B .58935 .75 .26556 .00357 |
|
H1 -.04591 .25 .75809 .71 .00688 |
|
D1 -.04591 .25 .75809 .29 .00688 |
|
H2 .53612 .25 .21111 .66 .00688 |
|
D2 .53612 .25 .21111 .34 .00688 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Beryl |
|
Gatta G D, Nestola F, Bromiley G D, Mattauch S |
|
American Mineralogist 91 (2006) 29-34 |
|
The real topological configuration of the extra-framework content in |
|
alkali-poor beryl: a multi-methodological study |
|
Locality: Shengus, Haramosh Mts, Gilgit, Northern Areas, Pakistan |
|
_database_code_amcsd 0003994 |
|
9.2099 9.2099 9.1894 90 90 120 P6/mcc |
|
atom x y z occ Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
Al 2/3 1/3 .25 .0029 .0018 .0018 .0052 .0009 0 0 |
|
Be .5 0 .25 .0057 .0065 .0039 .0059 .0019 0 0 |
|
Si .3870 .1157 0 .0032 .0035 .0029 .0042 .0023 0 0 |
|
O1 .3096 .2361 0 .0079 .0075 .0074 .0119 .0059 0 0 |
|
O2 .4987 .1454 .1452 .0056 .0064 .0046 .0056 .0027 -.0031 -.0016 |
|
Ow 0 0 .25 .34 .071 |
|
H -.0287 -.0709 .3327 .056 .04 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Analcime |
|
Gatta G D, Nestola F, Ballaran T B |
|
American Mineralogist 91 (2006) 568-578 |
|
Elastic behavior, phase transition, and pressure induced |
|
structural evolution of analcime |
|
Locality: Su Marralzu, Sardinia, Italy |
|
Sample: P = .0001 GPa in air |
|
_database_code_amcsd 0004133 |
|
13.7065 13.7065 13.7065 90 90 90 Ia-3d |
|
atom x y z occ Uiso |
|
Na .125 0 .25 .570 .036 |
|
Si -.125 .16224 -.08776 .699 .0119 |
|
Al -.125 .16224 -.08776 .301 .0119 |
|
O -.1160 .14526 .03049 .0332 |
|
Wat .125 .125 .125 .092 |
|
|
| Download AMC data (View Text File)
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Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Analcime |
|
Gatta G D, Nestola F, Ballaran T B |
|
American Mineralogist 91 (2006) 568-578 |
|
Elastic behavior, phase transition, and pressure induced |
|
structural evolution of analcime |
|
Locality: Su Marralzu, Sardinia, Italy |
|
Sample: P = .0001 GPa in DAC |
|
_database_code_amcsd 0004134 |
|
13.6999 13.6999 13.6999 90 90 90 Ia-3d |
|
atom x y z occ Uiso |
|
Na .125 0 .25 .570 .0374 |
|
Si -.125 .1616 -.0884 .699 .012 |
|
Al -.125 .1616 -.0884 .301 .012 |
|
O -.1148 .1459 .0306 .025 |
|
Wat .125 .125 .125 .091 |
|
|
| Download AMC data (View Text File)
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Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Analcime |
|
Gatta G D, Nestola F, Ballaran T B |
|
American Mineralogist 91 (2006) 568-578 |
|
Elastic behavior, phase transition, and pressure induced |
|
structural evolution of analcime |
|
Locality: Su Marralzu, Sardinia, Italy |
|
Sample: P = .91 GPa |
|
_database_code_amcsd 0004135 |
|
13.6288 13.6288 13.6288 90 90 90 Ia-3d |
|
atom x y z occ Uiso |
|
Na .125 0 .25 .570 .0351 |
|
Si -.125 .1617 -.0882 .699 .012 |
|
Al -.125 .1617 -.0882 .301 .012 |
|
O -.1149 .1461 .0314 .035 |
|
Wat .125 .125 .125 .098 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Analcime |
|
Gatta G D, Nestola F, Ballaran T B |
|
American Mineralogist 91 (2006) 568-578 |
|
Elastic behavior, phase transition, and pressure induced |
|
structural evolution of analcime |
|
Locality: Su Marralzu, Sardinia, Italy |
|
Sample: P = 1.23 GPa |
|
_database_code_amcsd 0004136 |
|
13.5574 13.5119 13.5082 89.600 89.162 90.798 P-1 |
|
atom x y z occ Uiso |
|
Na1 .631 .499 .729 .570 .047 |
|
Na2 .145 .965 .274 .570 .047 |
|
Na3 .864 .484 .229 .570 .047 |
|
Na4 .588 .991 .213 .570 .047 |
|
Na5 .735 .625 .495 .570 .047 |
|
Na6 .767 .849 .997 .570 .047 |
|
Na7 .263 .860 .501 .570 .047 |
|
Na8 .763 .353 .002 .570 .047 |
|
Na9 .483 .771 .618 .570 .047 |
|
Na10 .996 .258 .121 .570 .047 |
|
Na11 .017 .742 .384 .570 .047 |
|
Na12 .492 .754 .118 .570 .047 |
|
Si1 .628 .654 .895 .699 .0023 |
|
Al1 .628 .654 .895 .301 .0023 |
|
Si2 .876 .839 .583 .699 .0023 |
|
Al2 .876 .839 .583 .301 .0023 |
|
Si3 .849 .685 .097 .699 .0023 |
|
Al3 .849 .685 .097 .301 .0023 |
|
Si4 .625 .845 .402 .699 .0023 |
|
Al4 .625 .845 .402 .301 .0023 |
|
Si5 .889 .634 .668 .699 .0023 |
|
Al5 .889 .634 .668 .301 .0023 |
|
Si6 .607 .869 .834 .699 .0023 |
|
Al6 .607 .869 .834 .301 .0023 |
|
Si7 .580 .619 .352 .699 .0023 |
|
Al7 .580 .619 .352 .301 .0023 |
|
Si8 .915 .894 .177 .699 .0023 |
|
Al8 .915 .894 .177 .301 .0023 |
|
Si9 .621 .157 .088 .699 .0023 |
|
Al9 .621 .157 .088 .301 .0023 |
|
Si10 .104 .643 .584 .699 .0023 |
|
Al10 .104 .643 .584 .301 .0023 |
|
Si11 .880 .175 .905 .699 .0023 |
|
Al11 .880 .175 .905 .301 .0023 |
|
Si12 .629 .336 .575 .699 .0023 |
|
Al12 .629 .336 .575 .301 .0023 |
|
Si13 .084 .860 .669 .699 .0023 |
|
Al13 .084 .860 .669 .301 .0023 |
|
Si14 .586 .373 .149 .699 .0023 |
|
Al14 .586 .373 .149 .301 .0023 |
|
Si15 .418 .875 .343 .699 .0023 |
|
Al15 .418 .875 .343 .301 .0023 |
|
Si16 .938 .392 .837 .699 .0023 |
|
Al16 .938 .392 .837 .301 .0023 |
|
Si17 .672 .909 .612 .699 .0023 |
|
Al17 .672 .909 .612 .301 .0023 |
|
Si18 .851 .595 .882 .699 .0023 |
|
Al18 .851 .595 .882 .301 .0023 |
|
Si19 .851 .922 .377 .699 .0023 |
|
Al19 .851 .922 .377 .301 .0023 |
|
Si20 .629 .608 .114 .699 .0023 |
|
Al20 .629 .608 .114 .301 .0023 |
|
Si21 .681 .421 .356 .699 .0023 |
|
Al21 .681 .421 .356 .301 .0023 |
|
Si22 .817 .098 .123 .699 .0023 |
|
Al22 .817 .098 .123 .301 .0023 |
|
Si23 .823 .416 .634 .699 .0023 |
|
Al23 .823 .416 .634 .301 .0023 |
|
Si24 .339 .909 .134 .699 .0023 |
|
Al24 .339 .909 .134 .301 .0023 |
|
O1 .625 .849 .713 .006 |
|
O2 .894 .659 .789 .006 |
|
O3 .926 .881 .298 .006 |
|
O4 .582 .626 .229 .006 |
|
O5 .369 .634 .738 .006 |
|
O6 .887 .151 .213 .006 |
|
O7 .107 .626 .277 .006 |
|
O8 .416 .868 .219 .006 |
|
O9 .608 .859 .525 .006 |
|
O10 .863 .667 .978 .006 |
|
O11 .894 .854 .466 .006 |
|
O12 .586 .643 .007 .006 |
|
O13 .347 .646 .544 .006 |
|
O14 .856 .154 .022 .006 |
|
O15 .120 .612 .469 .006 |
|
O16 .391 .883 .026 .006 |
|
O17 .726 .583 .884 .006 |
|
O18 .787 .908 .631 .006 |
|
O19 .745 .628 .131 .006 |
|
O20 .733 .887 .359 .006 |
|
O21 .707 .109 .155 .006 |
|
O22 .196 .584 .644 .006 |
|
O23 .778 .122 .863 .006 |
|
O24 .713 .362 .660 .006 |
|
O25 .361 .974 .380 .006 |
|
O26 .882 .479 .897 .006 |
|
O27 .859 .043 .389 .006 |
|
O28 .621 .482 .097 .006 |
|
O29 .656 .534 .389 .006 |
|
O30 .857 .986 .132 .006 |
|
O31 .815 .539 .635 .006 |
|
O32 .665 .968 .872 .006 |
|
O33 .839 .726 .608 .006 |
|
O34 .659 .772 .883 .006 |
|
O35 .622 .725 .395 .006 |
|
O36 .858 .798 .134 .006 |
|
O37 .123 .763 .606 .006 |
|
O38 .620 .279 .079 .006 |
|
O39 .591 .221 .583 .006 |
|
O40 .884 .296 .897 .006 |
|
O41 .532 .624 .826 .006 |
|
O42 .963 .872 .662 .006 |
|
O43 .062 .381 .846 .006 |
|
O44 .536 .908 .359 .006 |
|
O45 .484 .877 .853 .006 |
|
O46 .997 .604 .628 .006 |
|
O47 .031 .888 .138 .006 |
|
O48 .532 .405 .604 .006 |
|
Wat1 .603 .650 .607 .047 |
|
Wat2 .099 .079 .119 .047 |
|
Wat3 .867 .637 .369 .047 |
|
Wat4 .606 .880 .109 .047 |
|
Wat5 .385 .921 .637 .047 |
|
Wat6 .874 .359 .134 .047 |
|
Wat7 .158 .843 .357 .047 |
|
Wat8 .654 .380 .861 .047 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Analcime |
|
Gatta G D, Nestola F, Ballaran T B |
|
American Mineralogist 91 (2006) 568-578 |
|
Elastic behavior, phase transition, and pressure induced |
|
structural evolution of analcime |
|
Locality: Su Marralzu, Sardinia, Italy |
|
Sample: P = 2.12 GPa |
|
_database_code_amcsd 0004137 |
|
13.4464 13.3657 13.3449 89.691 88.152 90.034 P-1 |
|
atom x y z occ Uiso |
|
Na1 .550 .488 .717 .570 .04 |
|
Na2 .123 .978 .256 .570 .04 |
|
Na3 .855 .502 .238 .570 .04 |
|
Na4 .579 .966 .222 .570 .04 |
|
Na5 .750 .634 .498 .570 .04 |
|
Na6 .768 .861 .002 .570 .04 |
|
Na7 .266 .892 .504 .570 .04 |
|
Na8 .768 .345 .998 .570 .04 |
|
Na9 .496 .764 .621 .570 .04 |
|
Na10 .991 .268 .111 .570 .04 |
|
Na11 .030 .769 .396 .570 .04 |
|
Na12 .476 .736 .117 .570 .04 |
|
Si1 .629 .641 .903 .699 .002 |
|
Al1 .629 .641 .903 .301 .002 |
|
Si2 .877 .844 .577 .699 .002 |
|
Al2 .877 .844 .577 .301 .002 |
|
Si3 .854 .667 .101 .699 .002 |
|
Al3 .854 .667 .101 .301 .002 |
|
Si4 .640 .824 .385 .699 .002 |
|
Al4 .640 .824 .385 .301 .002 |
|
Si5 .883 .634 .663 .699 .002 |
|
Al5 .883 .634 .663 .301 .002 |
|
Si6 .612 .860 .815 .699 .002 |
|
Al6 .612 .860 .815 .301 .002 |
|
Si7 .574 .598 .348 .699 .002 |
|
Al7 .574 .598 .348 .301 .002 |
|
Si8 .906 .899 .163 .699 .002 |
|
Al8 .906 .899 .163 .301 .002 |
|
Si9 .605 .143 .082 .699 .002 |
|
Al9 .605 .143 .082 .301 .002 |
|
Si10 .112 .652 .604 .699 .002 |
|
Al10 .112 .652 .604 .301 .002 |
|
Si11 .886 .164 .919 .699 .002 |
|
Al11 .886 .164 .919 .301 .002 |
|
Si12 .636 .333 .579 .699 .002 |
|
Al12 .636 .333 .579 .301 .002 |
|
Si13 .072 .863 .659 .699 .002 |
|
Al13 .072 .863 .659 .301 .002 |
|
Si14 .594 .370 .157 .699 .002 |
|
Al14 .594 .370 .157 .301 .002 |
|
Si15 .426 .881 .335 .699 .002 |
|
Al15 .426 .881 .335 .301 .002 |
|
Si16 .951 .379 .820 .699 .002 |
|
Al16 .951 .379 .820 .301 .002 |
|
Si17 .666 .908 .607 .699 .002 |
|
Al17 .666 .908 .607 .301 .002 |
|
Si18 .853 .584 .886 .699 .002 |
|
Al18 .853 .584 .886 .301 .002 |
|
Si19 .859 .918 .368 .699 .002 |
|
Al19 .859 .918 .368 .301 .002 |
|
Si20 .628 .594 .121 .699 .002 |
|
Al20 .628 .594 .121 .301 .002 |
|
Si21 .682 .391 .362 .699 .002 |
|
Al21 .682 .391 .362 .301 .002 |
|
Si22 .818 .099 .148 .699 .002 |
|
Al22 .818 .099 .148 .301 .002 |
|
Si23 .831 .420 .621 .699 .002 |
|
Al23 .831 .420 .621 .301 .002 |
|
Si24 .319 .926 .141 .699 .002 |
|
Al24 .319 .926 .141 .301 .002 |
|
O1 .615 .837 .697 .005 |
|
O2 .885 .649 .784 .005 |
|
O3 .930 .872 .280 .005 |
|
O4 .555 .602 .226 .005 |
|
O5 .368 .664 .732 .005 |
|
O6 .894 .147 .222 .005 |
|
O7 .094 .620 .292 .005 |
|
O8 .398 .871 .215 .005 |
|
O9 .625 .848 .505 .005 |
|
O10 .888 .644 .986 .005 |
|
O11 .925 .881 .468 .005 |
|
O12 .593 .656 .021 .005 |
|
O13 .328 .682 .538 .005 |
|
O14 .856 .160 .042 .005 |
|
O15 .112 .612 .484 .005 |
|
O16 .368 .909 .026 .005 |
|
O17 .730 .571 .901 .005 |
|
O18 .784 .914 .619 .005 |
|
O19 .740 .638 .135 .005 |
|
O20 .739 .888 .343 .005 |
|
O21 .695 .116 .162 .005 |
|
O22 .195 .595 .661 .005 |
|
O23 .794 .124 .860 .005 |
|
O24 .724 .368 .654 .005 |
|
O25 .378 .981 .388 .005 |
|
O26 .904 .473 .890 .005 |
|
O27 .865 .039 .379 .005 |
|
O28 .640 .472 .105 .005 |
|
O29 .640 .503 .382 .005 |
|
O30 .838 .984 .117 .005 |
|
O31 .824 .538 .626 .005 |
|
O32 .686 .952 .847 .005 |
|
O33 .839 .727 .595 .005 |
|
O34 .654 .763 .882 .005 |
|
O35 .643 .702 .365 .005 |
|
O36 .870 .791 .111 .005 |
|
O37 .114 .771 .590 .005 |
|
O38 .606 .268 .085 .005 |
|
O39 .621 .212 .599 .005 |
|
O40 .918 .279 .887 .005 |
|
O41 .528 .611 .845 .005 |
|
O42 .952 .865 .672 .005 |
|
O43 .071 .394 .822 .005 |
|
O44 .550 .884 .329 .005 |
|
O45 .505 .893 .870 .005 |
|
O46 .005 .602 .646 .005 |
|
O47 .018 .911 .108 .005 |
|
O48 .534 .403 .584 .005 |
|
Wat1 .586 .585 .607 .04 |
|
Wat2 .099 .107 .113 .04 |
|
Wat3 .893 .623 .388 .04 |
|
Wat4 .617 .872 .087 .04 |
|
Wat5 .379 .913 .634 .04 |
|
Wat6 .884 .395 .131 .04 |
|
Wat7 .162 .843 .365 .04 |
|
Wat8 .655 .366 .863 .04 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Analcime |
|
Gatta G D, Nestola F, Ballaran T B |
|
American Mineralogist 91 (2006) 568-578 |
|
Elastic behavior, phase transition, and pressure induced |
|
structural evolution of analcime |
|
Locality: Su Marralzu, Sardinia, Italy |
|
Sample: P = 5.04 GPa |
|
_database_code_amcsd 0004138 |
|
13.1605 13.0149 13.0335 90.178 86.849 88.601 P-1 |
|
atom x y z occ Uiso |
|
Na1 .582 .453 .755 .570 .04 |
|
Na2 .134 .007 .245 .570 .04 |
|
Na3 .906 .504 .215 .570 .04 |
|
Na4 .653 .985 .196 .570 .04 |
|
Na5 .750 .627 .504 .570 .04 |
|
Na6 .759 .875 .998 .570 .04 |
|
Na7 .267 .867 .500 .570 .04 |
|
Na8 .766 .384 .997 .570 .04 |
|
Na9 .496 .746 .605 .570 .04 |
|
Na10 .983 .269 .113 .570 .04 |
|
Na11 .037 .745 .389 .570 .04 |
|
Na12 .475 .737 .096 .570 .04 |
|
Si1 .632 .636 .904 .699 .002 |
|
Al1 .632 .636 .904 .301 .002 |
|
Si2 .876 .847 .575 .699 .002 |
|
Al2 .876 .847 .575 .301 .002 |
|
Si3 .839 .691 .107 .699 .002 |
|
Al3 .839 .691 .107 .301 .002 |
|
Si4 .640 .831 .378 .699 .002 |
|
Al4 .640 .831 .378 .301 .002 |
|
Si5 .878 .626 .672 .699 .002 |
|
Al5 .878 .626 .672 .301 .002 |
|
Si6 .624 .837 .811 .699 .002 |
|
Al6 .624 .837 .811 .301 .002 |
|
Si7 .574 .599 .356 .699 .002 |
|
Al7 .574 .599 .356 .301 .002 |
|
Si8 .907 .907 .153 .699 .002 |
|
Al8 .907 .907 .153 .301 .002 |
|
Si9 .602 .149 .088 .699 .002 |
|
Al9 .602 .149 .088 .301 .002 |
|
Si10 .112 .622 .606 .699 .002 |
|
Al10 .112 .622 .606 .301 .002 |
|
Si11 .883 .171 .926 .699 .002 |
|
Al11 .883 .171 .926 .301 .002 |
|
Si12 .637 .317 .578 .699 .002 |
|
Al12 .637 .317 .578 .301 .002 |
|
Si13 .079 .864 .642 .699 .002 |
|
Al13 .079 .864 .642 .301 .002 |
|
Si14 .579 .360 .166 .699 .002 |
|
Al14 .579 .360 .166 .301 .002 |
|
Si15 .434 .881 .319 .699 .002 |
|
Al15 .434 .881 .319 .301 .002 |
|
Si16 .959 .382 .808 .699 .002 |
|
Al16 .959 .382 .808 .301 .002 |
|
Si17 .642 .903 .599 .699 .002 |
|
Al17 .642 .903 .599 .301 .002 |
|
Si18 .841 .586 .891 .699 .002 |
|
Al18 .841 .586 .891 .301 .002 |
|
Si19 .863 .918 .368 .699 .002 |
|
Al19 .863 .918 .368 .301 .002 |
|
Si20 .622 .582 .129 .699 .002 |
|
Al20 .622 .582 .129 .301 .002 |
|
Si21 .681 .387 .365 .699 .002 |
|
Al21 .681 .387 .365 .301 .002 |
|
Si22 .807 .137 .157 .699 .002 |
|
Al22 .807 .137 .157 .301 .002 |
|
Si23 .829 .416 .624 .699 .002 |
|
Al23 .829 .416 .624 .301 .002 |
|
Si24 .312 .939 .134 .699 .002 |
|
Al24 .312 .939 .134 .301 .002 |
|
O1 .629 .818 .687 .004 |
|
O2 .894 .658 .795 .004 |
|
O3 .938 .885 .270 .004 |
|
O4 .546 .596 .235 .004 |
|
O5 .374 .671 .724 .004 |
|
O6 .897 .165 .236 .004 |
|
O7 .083 .633 .309 .004 |
|
O8 .387 .871 .207 .004 |
|
O9 .606 .859 .492 .004 |
|
O10 .882 .652 .992 .004 |
|
O11 .912 .835 .449 .004 |
|
O12 .572 .624 .023 .004 |
|
O13 .314 .696 .542 .004 |
|
O14 .840 .191 .044 .004 |
|
O15 .130 .568 .494 .004 |
|
O16 .357 .909 .019 .004 |
|
O17 .724 .553 .891 .004 |
|
O18 .770 .917 .587 .004 |
|
O19 .732 .637 .145 .004 |
|
O20 .750 .877 .335 .004 |
|
O21 .685 .138 .179 .004 |
|
O22 .201 .587 .672 .004 |
|
O23 .803 .105 .867 .004 |
|
O24 .723 .358 .652 .004 |
|
O25 .402 .988 .380 .004 |
|
O26 .925 .489 .871 .004 |
|
O27 .853 .040 .402 .004 |
|
O28 .642 .459 .120 .004 |
|
O29 .642 .504 .399 .004 |
|
O30 .837 .011 .142 .004 |
|
O31 .804 .532 .669 .004 |
|
O32 .694 .938 .836 .004 |
|
O33 .848 .733 .617 .004 |
|
O34 .673 .754 .893 .004 |
|
O35 .645 .704 .364 .004 |
|
O36 .841 .816 .105 .004 |
|
O37 .093 .749 .591 .004 |
|
O38 .597 .277 .066 .004 |
|
O39 .626 .195 .601 .004 |
|
O40 .914 .286 .881 .004 |
|
O41 .544 .614 .824 .004 |
|
O42 .962 .905 .642 .004 |
|
O43 .081 .345 .805 .004 |
|
O44 .561 .885 .298 .004 |
|
O45 .503 .875 .848 .004 |
|
O46 .994 .575 .645 .004 |
|
O47 .015 .907 .080 .004 |
|
O48 .532 .383 .576 .004 |
|
Wat1 .590 .582 .616 .04 |
|
Wat2 .089 .121 .099 .04 |
|
Wat3 .911 .605 .402 .04 |
|
Wat4 .614 .860 .081 .04 |
|
Wat5 .393 .909 .635 .04 |
|
Wat6 .889 .406 .116 .04 |
|
Wat7 .159 .856 .373 .04 |
|
Wat8 .658 .334 .861 .04 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Enstatite |
|
Nestola F, Gatta G D, Ballaran T B |
|
American Mineralogist 91 (2006) 809-815 |
|
The effect of Ca substitution on the elastic and |
|
structural behavior of orthoenstatite |
|
Locality: synthetic sample |
|
Sample: P = 0.0001 GPa |
|
_database_code_amcsd 0004153 |
|
18.2588 8.8229 5.1899 90 90 90 Pbca |
|
atom x y z occ Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
MgM2 .37693 .48481 .36233 .93 .0102 .0098 .0122 .0085 -.0026 -.0016 -.0016 |
|
CaM2 .37693 .48481 .36233 .07 .0102 .0098 .0122 .0085 -.0026 -.0016 -.0016 |
|
MgM1 .37569 .65408 .8681 .0067 .0074 .0067 .0061 -.0000 -.0007 .0004 |
|
SiA .27146 .34153 .04929 .0055 |
|
SiB .47419 .33778 .7968 .0055 |
|
O1A .18349 .3397 .0365 .0067 |
|
O2A .31076 .5022 .0436 .0082 |
|
O3A .30291 .2246 .8286 .0088 |
|
O1B .56276 .3400 .7987 .0069 |
|
O2B .43337 .4842 .6921 .0100 |
|
O3B .44767 .1986 .5991 .0086 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Enstatite |
|
Nestola F, Gatta G D, Ballaran T B |
|
American Mineralogist 91 (2006) 809-815 |
|
The effect of Ca substitution on the elastic and |
|
structural behavior of orthoenstatite |
|
Locality: synthetic sample |
|
Sample: P = 1.76 GPa |
|
_database_code_amcsd 0004154 |
|
18.201 8.768 5.154 90 90 90 Pbca |
|
atom x y z occ Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
MgM2 .3768 .4829 .3597 .93 .014 .012 .013 .016 -.003 -.004 -.005 |
|
CaM2 .3768 .4829 .3597 .07 .014 .012 .013 .016 -.003 -.004 -.005 |
|
MgM1 .3762 .6560 .8650 .007 .008 .005 .009 .002 -.001 -.000 |
|
SiA .2710 .3411 .0448 .0064 |
|
SiB .4740 .3376 .7999 .0064 |
|
O1A .1830 .3406 .0340 .005 |
|
O2A .3102 .5041 .0368 .007 |
|
O3A .3035 .2255 .8270 .005 |
|
O1B .5619 .3396 .8023 .010 |
|
O2B .4337 .4864 .6852 .009 |
|
O3B .4472 .1970 .6067 .009 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Enstatite |
|
Nestola F, Gatta G D, Ballaran T B |
|
American Mineralogist 91 (2006) 809-815 |
|
The effect of Ca substitution on the elastic and |
|
structural behavior of orthoenstatite |
|
Locality: synthetic sample |
|
Sample: P = 3.36 GPa |
|
_database_code_amcsd 0004155 |
|
18.093 8.750 5.127 90 90 90 Pbca |
|
atom x y z occ Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
MgM2 .3772 .4823 .3548 .93 .010 .008 .013 .009 -.003 .001 -.006 |
|
CaM2 .3772 .4823 .3548 .07 .010 .008 .013 .009 -.003 .001 -.006 |
|
MgM1 .3758 .6558 .8619 .008 .006 .009 .007 -.001 -.00 .004 |
|
SiA .2710 .3427 .0428 .0057 |
|
SiB .4736 .3382 .8019 .0070 |
|
O1A .1824 .3398 .0278 .007 |
|
O2A .3099 .5042 .0344 .009 |
|
O3A .3030 .2255 .8201 .007 |
|
O1B .5625 .3396 .8059 .010 |
|
O2B .4337 .4846 .6886 .006 |
|
O3B .4467 .1945 .6052 .010 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Enstatite |
|
Nestola F, Gatta G D, Ballaran T B |
|
American Mineralogist 91 (2006) 809-815 |
|
The effect of Ca substitution on the elastic and |
|
structural behavior of orthoenstatite |
|
Locality: synthetic sample |
|
Sample: P = 3.94 GPa |
|
_database_code_amcsd 0004156 |
|
18.108 8.7215 5.120 90 90 90 Pbca |
|
atom x y z occ Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
MgM2 .3772 .4828 .3549 .93 .0112 .004 .013 .016 .004 -.002 -.003 |
|
CaM2 .3772 .4828 .3549 .07 .0112 .004 .013 .016 .004 -.002 -.003 |
|
MgM1 .3761 .6564 .8616 .0079 .004 .006 .013 -.004 -.000 .002 |
|
SiA .2711 .3423 .0408 .0054 |
|
SiB .4739 .3388 .8008 .0061 |
|
O1A .1826 .3409 .0298 .009 |
|
O2A .3097 .5068 .0371 .008 |
|
O3A .3036 .2258 .8208 .006 |
|
O1B .5618 .3396 .8011 .007 |
|
O2B .4327 .4856 .6908 .008 |
|
O3B .4459 .1942 .6057 .006 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Enstatite |
|
Nestola F, Gatta G D, Ballaran T B |
|
American Mineralogist 91 (2006) 809-815 |
|
The effect of Ca substitution on the elastic and |
|
structural behavior of orthoenstatite |
|
Locality: synthetic sample |
|
Sample: P = 6.25 GPa |
|
_database_code_amcsd 0004157 |
|
18.022 8.6578 5.085 90 90 90 Pbca |
|
atom x y z occ Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
MgM2 .3779 .4811 .3530 .93 .012 .009 .012 .014 .001 .003 -.005 |
|
CaM2 .3779 .4811 .3530 .07 .012 .009 .012 .014 .001 .003 -.005 |
|
MgM1 .3762 .6566 .8576 .007 .008 .006 .006 -.001 -.003 .005 |
|
SiA .2705 .3437 .0376 .0051 |
|
SiB .4736 .3382 .8042 .0064 |
|
O1A .1821 .3407 .0237 .007 |
|
O2A .3092 .5057 .0355 .003 |
|
O3A .3035 .2218 .8147 .008 |
|
O1B .5628 .3395 .8134 .010 |
|
O2B .4332 .4847 .6861 .006 |
|
O3B .4458 .1917 .6085 .013 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Nepheline |
|
Gatta G D, Angel R J |
|
American Mineralogist 92 (2007) 1446-1455 |
|
Elastic behavior and pressure-induced structural evolution of nepheline: |
|
Implications for the nature of the modulated superstructure |
|
Locality: intrusive aplite of Snipe River, Tambani, Nyasaland, Malawi |
|
Sample: P = .0001 GPa, in air |
|
_database_code_amcsd 0004422 |
|
9.9995 9.9995 8.3766 90 90 120 P6_3 |
|
atom x y z occ Uiso |
|
K 0 0 .00410 .54 .03296 |
|
NaK 0 0 .00410 .24 .03296 |
|
CaK 0 0 .00410 .03 .03296 |
|
Na .55412 .99724 .50845 .02537 |
|
AlT1 2/3 1/3 .70194 .01271 |
|
SiT2 2/3 1/3 .31362 .01423 |
|
SiT3 .90568 .66614 .82276 .01378 |
|
AlT4 .90645 .66759 .19630 .01235 |
|
O1 .6619 .2891 .50178 1/3 .0335 |
|
O2 .97288 .68347 .00309 .03350 |
|
O3 .82649 .47750 .25170 .03807 |
|
O4 .83665 .48973 .76444 .03390 |
|
O5 .77365 .71475 .82462 .02064 |
|
O6 .77607 .73287 .20149 .02315 |
|
|
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View JMOL 3-D Structure
|
| |
|
Nepheline |
|
Gatta G D, Angel R J |
|
American Mineralogist 92 (2007) 1446-1455 |
|
Elastic behavior and pressure-induced structural evolution of nepheline: |
|
Implications for the nature of the modulated superstructure |
|
Locality: intrusive aplite of Snipe River, Tambani, Nyasaland, Malawi |
|
Sample: P = .0001 GPa, in DAC |
|
_database_code_amcsd 0004423 |
|
9.9910 9.9910 8.3702 90 90 120 P6_3 |
|
atom x y z occ Uiso |
|
K 0 0 .0051 .54 .032 |
|
NaK 0 0 .0051 .24 .032 |
|
CaK 0 0 .0051 .03 .032 |
|
Na .55384 .99711 .5071 .0239 |
|
AlT1 2/3 1/3 .7028 .0069 |
|
SiT2 2/3 1/3 .3144 .0173 |
|
SiT3 .90486 .66596 .82172 .0112 |
|
AlT4 .90743 .66818 .19535 .0128 |
|
O1 .6565 .2857 .5022 1/3 .0234 |
|
O2 .9740 .6844 .0021 .0244 |
|
O3 .8220 .4743 .2304 .0373 |
|
O4 .8393 .4905 .7526 .0198 |
|
O5 .7705 .7130 .8226 .0108 |
|
O6 .7787 .7369 .2016 .0274 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Nepheline |
|
Gatta G D, Angel R J |
|
American Mineralogist 92 (2007) 1446-1455 |
|
Elastic behavior and pressure-induced structural evolution of nepheline: |
|
Implications for the nature of the modulated superstructure |
|
Locality: intrusive aplite of Snipe River, Tambani, Nyasaland, Malawi |
|
Sample: P = 1.967 GPa |
|
_database_code_amcsd 0004424 |
|
9.8499 9.8499 8.2838 90 90 120 P6_3 |
|
atom x y z occ Uiso |
|
K 0 0 .0029 .54 .0268 |
|
NaK 0 0 .0029 .24 .0268 |
|
CaK 0 0 .0029 .03 .0268 |
|
Na .55578 .99782 .5066 .0217 |
|
AlT1 2/3 1/3 .7049 .0096 |
|
SiT2 2/3 1/3 .3107 .0113 |
|
SiT3 .91197 .66799 .82507 .0092 |
|
AlT4 .91316 .67064 .19626 .0114 |
|
O1 .6621 .2962 .5011 1/3 .0238 |
|
O2 .98771 .69126 .0055 .0205 |
|
O3 .8293 .47474 .2310 .0222 |
|
O4 .8432 .48988 .7551 .0244 |
|
O5 .77506 .71427 .8302 .0138 |
|
O6 .7815 .7375 .1941 .0212 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Nepheline |
|
Gatta G D, Angel R J |
|
American Mineralogist 92 (2007) 1446-1455 |
|
Elastic behavior and pressure-induced structural evolution of nepheline: |
|
Implications for the nature of the modulated superstructure |
|
Locality: intrusive aplite of Snipe River, Tambani, Nyasaland, Malawi |
|
Sample: P = 4.130 GPa |
|
_database_code_amcsd 0004425 |
|
9.7178 9.7178 8.2030 90 90 120 P6_3 |
|
atom x y z occ Uiso |
|
K 0 0 .0041 .54 .0190 |
|
NaK 0 0 .0041 .24 .0190 |
|
CaK 0 0 .0041 .03 .0190 |
|
Na .55760 .99930 .5064 .0182 |
|
AlT1 2/3 1/3 .71222 .0087 |
|
SiT2 2/3 1/3 .31158 .0075 |
|
SiT3 .91817 .67174 .82475 .0091 |
|
AlT4 .91775 .67115 .19370 .0075 |
|
O1 2/3 1/3 .5059 .0406 |
|
O2 .00071 .69849 .0042 .0144 |
|
O3 .8336 .47374 .2310 .0207 |
|
O4 .8456 .48771 .7642 .0166 |
|
O5 .77691 .71442 .8345 .0126 |
|
O6 .7850 .7392 .1875 .0135 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Nepheline |
|
Gatta G D, Angel R J |
|
American Mineralogist 92 (2007) 1446-1455 |
|
Elastic behavior and pressure-induced structural evolution of nepheline: |
|
Implications for the nature of the modulated superstructure |
|
Locality: intrusive aplite of Snipe River, Tambani, Nyasaland, Malawi |
|
Sample: P = 6.108 GPa |
|
_database_code_amcsd 0004426 |
|
9.6189 9.6189 8.1423 90 90 120 P6_3 |
|
atom x y z occ Uiso |
|
K 0 0 -.0073 .54 .0171 |
|
NaK 0 0 -.0073 .24 .0171 |
|
CaK 0 0 -.0073 .03 .0171 |
|
Na .55850 .00022 .5027 .0169 |
|
AlT1 2/3 1/3 .70282 .0085 |
|
SiT2 2/3 1/3 .29904 .0089 |
|
SiT3 .92093 .67173 .81891 .0081 |
|
AlT4 .92279 .67442 .18671 .0073 |
|
O1 2/3 1/3 .4957 .0355 |
|
O2 .00916 .70138 -.0036 .0138 |
|
O3 .8360 .47420 .2237 .0172 |
|
O4 .8486 .48610 .7632 .0175 |
|
O5 .77757 .71312 .8327 .0107 |
|
O6 .7868 .7399 .1798 .0135 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Nepheline |
|
Gatta G D, Angel R J |
|
American Mineralogist 92 (2007) 1446-1455 |
|
Elastic behavior and pressure-induced structural evolution of nepheline: |
|
Implications for the nature of the modulated superstructure |
|
Locality: intrusive aplite of Snipe River, Tambani, Nyasaland, Malawi |
|
Sample: P = 7.462 GPa |
|
_database_code_amcsd 0004427 |
|
9.5587 9.5587 8.1051 90 90 120 P6_3 |
|
atom x y z occ Uiso |
|
K 0 0 .0028 .54 .0220 |
|
NaK 0 0 .0028 .24 .0220 |
|
CaK 0 0 .0028 .03 .0220 |
|
Na .56008 .00140 .5064 .0195 |
|
AlT1 2/3 1/3 .71012 .0108 |
|
SiT2 2/3 1/3 .30483 .0101 |
|
SiT3 .92358 .67276 .82528 .0100 |
|
AlT4 .92423 .67448 .19201 .0114 |
|
O1 2/3 1/3 .5018 .0299 |
|
O2 .01431 .70341 .0017 .0143 |
|
O3 .8408 .4758 .2446 .0202 |
|
O4 .8457 .4826 .7859 .0164 |
|
O5 .7801 .7144 .8417 .0077 |
|
O6 .7866 .7396 .1862 .0197 |
|
|
| Download AMC data (View Text File)
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Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Nepheline |
|
Gatta G D, Angel R J |
|
American Mineralogist 92 (2007) 1446-1455 |
|
Elastic behavior and pressure-induced structural evolution of nepheline: |
|
Implications for the nature of the modulated superstructure |
|
Locality: intrusive aplite of Snipe River, Tambani, Nyasaland, Malawi |
|
Sample: P = .0001 GPa, in air after decompression |
|
_database_code_amcsd 0004428 |
|
9.9907 9.9907 8.3695 90 90 120 P6_3 |
|
atom x y z occ Uiso |
|
K 0 0 .00350 .54 .03448 |
|
NaK 0 0 .00350 .24 .03448 |
|
CaK 0 0 .00350 .03 .03448 |
|
Na .55414 .99762 .50785 .02594 |
|
AlT1 2/3 1/3 .70209 .01355 |
|
SiT2 2/3 1/3 .31353 .01392 |
|
SiT3 .90606 .66644 .82291 .01334 |
|
AlT4 .90620 .66767 .19635 .01306 |
|
O1 .6708 .2957 .5008 1/3 .0348 |
|
O2 .97316 .68409 .00228 .03106 |
|
O3 .82600 .47725 .25143 .0360 |
|
O4 .83662 .48965 .76565 .0328 |
|
O5 .77305 .71396 .82379 .01929 |
|
O6 .77664 .73391 .20013 .0230 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
CsAlSiO4 |
| |
Gatta G D, Rotiroti N, Zanazzi P F, Rieder M, Drabek M, Weiss Z, Klaska R |
| |
American Mineralogist 93 (2008) 988-995 |
|
Synthesis and crystal structure of the feldspathoid CsAlSiO4: An |
|
open-framework silicate and potential nuclear waste disposal phase |
|
Locality: Synthetic |
|
_database_code_amcsd 0004598 |
|
9.414 5.435 8.875 90 90 90 Pc2_1n |
|
atom x y z Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
Cs .20052 .50015 .50043 .01591 .0175 .0146 .0157 .0014 .00023 .00001 |
|
Si .08469 .0004 .19052 .0047 .0056 .0034 .0052 -.0021 -.0005 .0018 |
|
Al .41511 -.0036 .31650 .0041 .0047 .0023 .0053 .0006 -.0003 -.0008 |
|
O1 .0877 -.0047 .0104 .0161 .032 .013 .0035 .003 .0017 .001 |
|
O2 .0024 -.2413 .2502 .011 .015 .012 .007 -.005 -.007 .003 |
|
O3 .0040 .2404 .2551 .020 .034 .013 .012 -.003 .008 .003 |
|
O4 .2437 .0034 .2536 .0241 .010 .034 .028 .001 -.0056 -.009 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Epididymite |
|
Gatta G D, Rotiroti N, McIntyre G J, Guastoni A, Nestola F |
| |
American Mineralogist 93 (2008) 1158-1165 |
|
New insights into the crystal chemistry of epididymite and eudidymite |
|
from Malosa, Malawi: A single-crystal neutron diffraction study |
|
Locality: Malosa, Malawi |
|
_database_code_amcsd 0004614 |
|
12.7334 13.6298 7.3467 90 90 90 Pnma |
|
atom x y z Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
Na .10285 .06934 .50192 .0266 .0377 .0220 .0201 -.0074 .0053 -.0015 |
|
Be .49472 -.00042 .34273 .0067 .0068 .0068 .0065 .0005 .0002 .0001 |
|
Si1 .15908 .1378 .01543 .0051 .0040 .0049 .0062 -.0008 .0001 -.0002 |
|
Si2 .3426 .13635 .73115 .0054 .0051 .0054 .0059 .0006 .0012 -.0007 |
|
Si3 .33173 .13741 .30525 .0059 .0065 .0055 .0058 .0010 -.0017 -.0002 |
|
O1 .12005 .25 .00001 .0139 .0136 .0039 .0241 0 -.0031 0 |
|
O2 .21704 .1224 .21004 .0118 .0084 .0162 .0109 -.0014 -.0049 .0005 |
|
O3 .06068 .06612 .00658 .0072 .0068 .0077 .0071 -.0034 -.0002 -.0003 |
|
O4 .23777 .11405 .84938 .0148 .0108 .0186 .0151 -.0026 .0078 -.0021 |
|
O5 .43489 .06457 .78946 .0090 .0100 .0093 .0076 .0042 .0004 -.0006 |
|
O6 .37761 .25 .76529 .0120 .0133 .0054 .0173 0 -.0032 0 |
|
O7 .30497 .12340 .52074 .0106 .0120 .0131 .0068 .0019 -.0009 -.0002 |
|
O8 .37000 .25 .26883 .0115 .0124 .0056 .0164 0 .0022 0 |
|
O9 .41552 .06300 .22624 .0095 .0113 .0094 .0077 .0045 -.0013 -.0006 |
|
OW .05713 .25 .48974 .0288 .0215 .0316 .0333 0 .0060 0 |
|
H1 .00647 .25 .58561 .0515 .044 .051 .059 0 .024 0 |
|
H2 .01340 .25 .38486 .0586 .060 .060 .055 0 -.015 0 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Eudidymite |
|
Gatta G D, Rotiroti N, McIntyre G J, Guastoni A, Nestola F |
| |
American Mineralogist 93 (2008) 1158-1165 |
|
New insights into the crystal chemistry of epididymite and eudidymite |
|
from Malosa, Malawi: A single-crystal neutron diffraction study |
|
Locality: Malosa, Malawi |
|
_database_code_amcsd 0004615 |
|
12.6188 7.3781 13.9940 90 103.762 90 C2/c |
|
atom x y z occ Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
Na .02899 .34078 .92853 .0260 .0256 .0299 .0241 -.0089 .0089 -.0102 |
|
Be .16817 .32317 .49710 .0067 .0068 .0058 .0073 -.0005 .0015 .00050 |
|
Si1 .20415 .01965 .64127 .0045 .0068 .0026 .0047 .0012 .0024 -.0004 |
|
Si2 .25166 .10250 .86648 .0050 .0058 .0037 .0051 .0010 .0005 -.0010 |
|
Si3 .02964 .09397 .36195 .0050 .0042 .0062 .0044 -.0006 .0007 -.0011 |
|
O1 .07277 .03247 .62614 .0108 .0073 .0108 .0148 .0019 .0038 -.0022 |
|
O2 .24036 .18030 .11540 .0127 .0191 .0038 .0159 -.0004 .0055 -.0023 |
|
O3 .24045 .16471 .57054 .0073 .0087 .0063 .0076 .0030 .0034 .0004 |
|
O4 .23677 .43859 .24484 .0122 .0149 .0167 .0051 -.0022 .0028 -.0009 |
|
O5 .15480 .49864 .05623 .0087 .0083 .0079 .0088 .0032 .0001 -.0011 |
|
O6 .12854 .05189 .87541 .0103 .0080 .0092 .0138 .0010 .0030 -.0029 |
|
O7 0 .17321 .25 .0109 .0169 .0089 .0064 0 .0016 0 |
|
O8 .05237 .25694 .43729 .0092 .0073 .0108 .0088 -.0039 .0004 -.0003 |
|
H1 .0840 .4645 .7449 .5 .059 .042 .083 .050 -.001 .007 -.018 |
|
H2 -.0227 .5419 .7486 .5 .054 .064 .043 .055 .004 .016 .020 |
|
OW .01209 .43098 .74466 .5 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Leucite |
|
Gatta G D, Rotiroti N, Ballaran T B, Pavese A |
| |
American Mineralogist 93 (2008) 1588-1596 |
|
Leucite at high pressure: Elastic behavior, phase stability, |
|
and petrological implications |
|
Locality: Sabatini volcanic district, Lazium, Italy |
|
Note: P = 0.0001 GPa in air |
|
_database_code_amcsd 0004673 |
|
13.084 13.084 13.784 90 90 90 *I4_1/a |
|
0 .25 .125 |
|
atom x y z occ Uiso |
|
KK .3659 .3643 .1144 .948 .0642 |
|
NaK .3659 .3643 .1144 .026 .0642 |
|
FeT1 .0576 .3964 .1666 .003 .0242 |
|
AlT1 .0576 .3964 .1666 .330 .0242 |
|
SiT1 .0576 .3964 .1666 .667 .0242 |
|
FeT2 .1678 .6114 .1284 .003 .0244 |
|
AlT2 .1678 .6114 .1284 .330 .0244 |
|
SiT2 .1678 .6114 .1284 .667 .0244 |
|
FeT3 .3922 .6419 .0860 .003 .0237 |
|
AlT3 .3922 .6419 .0860 .330 .0237 |
|
SiT3 .3922 .6419 .0860 .667 .0237 |
|
O1 .1328 .3144 .1105 .040 |
|
O2 .0918 .5115 .1311 .036 |
|
O3 .1460 .6806 .2274 .032 |
|
O4 .1341 .6856 .0367 .036 |
|
O5 .2896 .5752 .1201 .032 |
|
O6 .4828 .6177 .1666 .031 |
|
|
| Download AMC data (View Text File)
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Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Leucite |
|
Gatta G D, Rotiroti N, Ballaran T B, Pavese A |
| |
American Mineralogist 93 (2008) 1588-1596 |
|
Leucite at high pressure: Elastic behavior, phase stability, |
|
and petrological implications |
|
Locality: Sabatini volcanic district, Lazium, Italy |
|
Note: P = 0.0001 GPa in diamond cell |
|
_database_code_amcsd 0004674 |
|
13.097 13.097 13.755 90 90 90 *I4_1/a |
|
0 .25 .125 |
|
atom x y z occ Uiso |
|
KK .36444 .3632 .1146 .948 .063 |
|
NaK .36444 .3632 .1146 .026 .063 |
|
FeT1 .0586 .3966 .1668 .003 .012 |
|
AlT1 .0586 .3966 .1668 .330 .012 |
|
SiT1 .0586 .3966 .1668 .667 .012 |
|
FeT2 .1683 .6101 .1281 .003 .012 |
|
AlT2 .1683 .6101 .1281 .330 .012 |
|
SiT2 .1683 .6101 .1281 .667 .012 |
|
FeT3 .3925 .6417 .0870 .003 .012 |
|
AlT3 .3925 .6417 .0870 .330 .012 |
|
SiT3 .3925 .6417 .0870 .667 .012 |
|
O1 .1342 .3125 .1114 .020 |
|
O2 .0886 .5107 .1284 .020 |
|
O3 .1441 .6773 .2274 .020 |
|
O4 .1320 .6837 .0363 .020 |
|
O5 .2899 .5756 .1221 .020 |
|
O6 .4839 .6179 .1665 .020 |
|
|
| Download AMC data (View Text File)
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Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Leucite |
|
Gatta G D, Rotiroti N, Ballaran T B, Pavese A |
| |
American Mineralogist 93 (2008) 1588-1596 |
|
Leucite at high pressure: Elastic behavior, phase stability, |
|
and petrological implications |
|
Locality: Sabatini volcanic district, Lazium, Italy |
|
Note: P = 0.38 GPa |
|
_database_code_amcsd 0004675 |
|
13.053 13.053 13.732 90 90 90 *I4_1/a |
|
0 .25 .125 |
|
atom x y z occ Uiso |
|
KK .3660 .3648 .1149 .948 .052 |
|
NaK .3660 .3648 .1149 .026 .052 |
|
FeT1 .0569 .3970 .1669 .003 .0094 |
|
AlT1 .0569 .3970 .1669 .330 .0094 |
|
SiT1 .0569 .3970 .1669 .667 .0094 |
|
FeT2 .1690 .6105 .1273 .003 .0094 |
|
AlT2 .1690 .6105 .1273 .330 .0094 |
|
SiT2 .1690 .6105 .1273 .667 .0094 |
|
FeT3 .3926 .6414 .0864 .003 .0094 |
|
AlT3 .3926 .6414 .0864 .330 .0094 |
|
SiT3 .3926 .6414 .0864 .667 .0094 |
|
O1 .1308 .3137 .1103 .016 |
|
O2 .0900 .5114 .1295 .016 |
|
O3 .1438 .6794 .2261 .016 |
|
O4 .1279 .6851 .0358 .016 |
|
O5 .2896 .5725 .1197 .016 |
|
O6 .4838 .6149 .1659 .016 |
|
|
| Download AMC data (View Text File)
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Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Leucite |
|
Gatta G D, Rotiroti N, Ballaran T B, Pavese A |
| |
American Mineralogist 93 (2008) 1588-1596 |
|
Leucite at high pressure: Elastic behavior, phase stability, |
|
and petrological implications |
|
Locality: Sabatini volcanic district, Lazium, Italy |
|
Note: P = 1.20 GPa |
|
_database_code_amcsd 0004676 |
|
12.955 12.955 13.684 90 90 90 *I4_1/a |
|
0 .25 .125 |
|
atom x y z occ Uiso |
|
KK .3650 .3640 .1156 .948 .050 |
|
NaK .3650 .3640 .1156 .026 .050 |
|
FeT1 .0552 .3971 .1679 .003 .011 |
|
AlT1 .0552 .3971 .1679 .330 .011 |
|
SiT1 .0552 .3971 .1679 .667 .011 |
|
FeT2 .1672 .6130 .1281 .003 .011 |
|
AlT2 .1672 .6130 .1281 .330 .011 |
|
SiT2 .1672 .6130 .1281 .667 .011 |
|
FeT3 .3920 .6399 .0875 .003 .011 |
|
AlT3 .3920 .6399 .0875 .330 .011 |
|
SiT3 .3920 .6399 .0875 .667 .011 |
|
O1 .1325 .3154 .1119 .016 |
|
O2 .0884 .5126 .1311 .016 |
|
O3 .1466 .6832 .2277 .016 |
|
O4 .1314 .6876 .0359 .016 |
|
O5 .2875 .5713 .1209 .016 |
|
O6 .4843 .6156 .1678 .016 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Leucite |
|
Gatta G D, Rotiroti N, Ballaran T B, Pavese A |
| |
American Mineralogist 93 (2008) 1588-1596 |
|
Leucite at high pressure: Elastic behavior, phase stability, |
|
and petrological implications |
|
Locality: Sabatini volcanic district, Lazium, Italy |
|
Note: P = 1.77 GPa |
|
_database_code_amcsd 0004677 |
|
12.891 12.891 13.653 90 90 90 *I4_1/a |
|
0 .25 .125 |
|
atom x y z occ Uiso |
|
KK .3648 .3636 .1171 .948 .043 |
|
NaK .3648 .3636 .1171 .026 .043 |
|
FeT1 .0543 .3994 .1670 .003 .012 |
|
AlT1 .0543 .3994 .1670 .330 .012 |
|
SiT1 .0543 .3994 .1670 .667 .012 |
|
FeT2 .1663 .6132 .1289 .003 .012 |
|
AlT2 .1663 .6132 .1289 .330 .012 |
|
SiT2 .1663 .6132 .1289 .667 .012 |
|
FeT3 .3921 .6401 .0867 .003 .012 |
|
AlT3 .3921 .6401 .0867 .330 .012 |
|
SiT3 .3921 .6401 .0867 .667 .012 |
|
O1 .1339 .3174 .1118 .019 |
|
O2 .0859 .5147 .1290 .019 |
|
O3 .1479 .6847 .2280 .019 |
|
O4 .1325 .6907 .0372 .019 |
|
O5 .2873 .5714 .1178 .019 |
|
O6 .4823 .6180 .1704 .019 |
|
|
| Download AMC data (View Text File)
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Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Leucite |
|
Gatta G D, Rotiroti N, Ballaran T B, Pavese A |
| |
American Mineralogist 93 (2008) 1588-1596 |
|
Leucite at high pressure: Elastic behavior, phase stability, |
|
and petrological implications |
|
Locality: Sabatini volcanic district, Lazium, Italy |
|
Note: P = .0001 GPa in air after decompression |
|
_database_code_amcsd 0004678 |
|
13.073 13.073 13.731 90 90 90 *I4_1/a |
|
0 .25 .125 |
|
atom x y z occ Uiso |
|
KK .36560 .3642 .1138 .948 .0498 |
|
NaK .36560 .3642 .1138 .026 .0498 |
|
FeT1 .0574 .3964 .1669 .003 .0109 |
|
AlT1 .0574 .3964 .1669 .330 .0109 |
|
SiT1 .0574 .3964 .1669 .667 .0109 |
|
FeT2 .1674 .6115 .1281 .003 .0101 |
|
AlT2 .1674 .6115 .1281 .330 .0101 |
|
SiT2 .1674 .6115 .1281 .667 .0101 |
|
FeT3 .3925 .6417 .08628 .003 .0102 |
|
AlT3 .3925 .6417 .08628 .330 .0102 |
|
SiT3 .3925 .6417 .08628 .667 .0102 |
|
O1 .1320 .3146 .1101 .0270 |
|
O2 .0914 .5111 .1309 .0237 |
|
O3 .1455 .6804 .2272 .0173 |
|
O4 .1334 .6851 .0360 .0217 |
|
O5 .2893 .5760 .1205 .0197 |
|
O6 .4836 .6173 .1668 .0176 |
|
|
| Download AMC data (View Text File)
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Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Phillipsite |
| |
Gatta G D, Cappelletti P, Rotiroti N, Slebodnick C, Rinaldi R |
| |
American Mineralogist 94 (2009) 190-199 |
|
New insights into the crystal structure and crystal chemistry of the zeolite |
|
phillipsite |
|
Locality: "Newer Volcanic Suite," Richmond, Melbourne, Victoria, Australia |
|
Note: T = 298 K |
|
Note: Chemistry and structural occupancy are not consistent |
|
_database_code_amcsd 0004834 |
|
9.9238 14.3145 8.7416 90 124.920 90 P2_1/m |
|
atom x y z occ Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
K1 .8674 .25 .226 .58 .0543 .078 .023 .065 0 .042 0 |
|
K2 .8451 .25 .187 .30 .059 .057 .035 .112 0 .064 0 |
|
Na .6682 .37452 .5593 .36 .0324 .0334 .0416 .0267 -.0131 .0199 -.0075 |
|
Ca .6682 .37452 .5593 .16 .0324 .0334 .0416 .0267 -.0131 .0199 -.0075 |
|
Al1 .72527 .00683 .28477 .375 .01380 .0123 .0156 .0122 .0007 .0063 -.0008 |
|
Al2 .42172 .13923 .04494 .375 .01350 .0122 .0122 .0145 .0010 .0067 -.0003 |
|
Al3 .04307 .02522 .28043 .375 .01287 .0142 .0139 .0112 -.0017 .0077 -.0009 |
|
Al4 .08288 .14052 .00296 .375 .01359 .0166 .0112 .0156 -.0009 .0108 -.0005 |
|
Si1 .72527 .00683 .28477 .625 .01380 .0123 .0156 .0122 .0007 .0063 -.0008 |
|
Si2 .42172 .13923 .04494 .625 .01350 .0122 .0122 .0145 .0010 .0067 -.0003 |
|
Si3 .04307 .02522 .28043 .625 .01287 .0142 .0139 .0112 -.0017 .0077 -.0009 |
|
Si4 .08288 .14052 .00296 .625 .01359 .0166 .0112 .0156 -.0009 .0108 -.0005 |
|
O1 .0615 .11290 .1724 .0250 .0347 .0237 .0235 -.0004 .0207 .0036 |
|
O2 .6291 .58688 .1499 .0261 .0326 .0239 .0221 .0050 .0158 .0056 |
|
O3 .5947 .09597 .2286 .0276 .0204 .0280 .0241 .0072 .0067 -.0010 |
|
O4 .0399 .92452 .1868 .0267 .0306 .0196 .0251 -.0006 .0130 -.0060 |
|
O5 .8771 .04490 .2722 .0262 .0247 .0282 .0331 -.0015 .0207 -.0008 |
|
O6 .2793 .37402 .0853 .0299 .0237 .0350 .0358 -.0020 .0197 -.0015 |
|
O7 .7927 .52202 .5036 .0249 .0211 .0333 .0152 .0012 .0074 -.0020 |
|
O8 .5455 .75 -.0257 .0275 .0360 .0148 .0336 0 .0211 0 |
|
O9 .0224 .25 -.0610 .0276 .0343 .0160 .0269 0 .0143 0 |
|
Wat1 1.2177 .25 .5627 .91 .081 .130 .042 .047 0 .036 0 |
|
Wat2 .2129 .75 .4774 .95 .088 .060 .127 .039 0 .007 0 |
|
Wat3 .3513 .6450 .1717 .87 .110 .070 .180 .095 .005 .055 -.006 |
|
Wat4 .582 .786 .568 .29 .066 .032 .093 .047 .003 .008 -.008 |
|
Wat4 .545 .735 .551 .14 .051 |
|
Wat5 .5209 .9854 .5421 .432 .084 .076 .116 .096 .009 .071 .042 |
|
Wat6 .5984 .8864 .5662 .30 .133 .075 .189 .058 -.070 -.008 .064 |
|
|
| Download AMC data (View Text File)
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Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Phillipsite |
| |
Gatta G D, Cappelletti P, Rotiroti N, Slebodnick C, Rinaldi R |
| |
American Mineralogist 94 (2009) 190-199 |
|
New insights into the crystal structure and crystal chemistry of the zeolite |
|
phillipsite |
|
Locality: "Newer Volcanic Suite," Richmond, Melbourne, Victoria, Australia |
|
Note: T = 100 K |
|
Note: Chemistry and structural occupancy are not consistent |
|
_database_code_amcsd 0004835 |
|
9.8511 14.2476 8.6422 90 124.319 90 P2_1/m |
|
atom x y z occ Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
K1 .85967 .25 .2279 .796 .0299 .0300 .0147 .0432 0 .0196 0 |
|
K2 .822 .25 .138 .075 .028 .023 .026 .047 0 .027 0 |
|
Na1 .39299 .37620 .5585 .35 .0235 .0152 .0318 .0192 .0023 .0071 -.0068 |
|
Ca1 .39299 .37620 .5585 .15 .0235 .0152 .0318 .0192 .0023 .0071 -.0068 |
|
Na2 .4560 .3150 .656 .045 .058 |
|
Ca2 .4560 .3150 .656 .025 .058 |
|
Al1 .73740 .02709 .28032 .375 .00971 .00852 .00999 .00851 .00073 .00352 -.00092 |
|
Al2 .42066 .14079 -.00085 .375 .01058 .01106 .01159 .00986 -.00117 .00619 -.00032 |
|
Al3 .06192 .00519 .28590 .375 .01068 .01106 .01159 .00986 -.00117 .00619 -.00032 |
|
Al4 .12529 .13921 .04726 .375 .01030 .01173 .00958 .01115 -.00097 .00739 .00008 |
|
Si1 .73740 .02709 .28032 .625 .00971 .00852 .00999 .00851 .00073 .00352 -.00092 |
|
Si2 .42066 .14079 -.00085 .625 .01058 .01106 .01159 .00986 -.00117 .00619 -.00032 |
|
Si3 .06192 .00519 .28590 .625 .01068 .01106 .01159 .00986 -.00117 .00619 -.00032 |
|
Si4 .12529 .13921 .04726 .625 .01030 .01173 .00958 .01115 -.00097 .00739 .00008 |
|
O1 .13911 .09415 .23177 .02237 .0293 .0225 .0188 -.0077 .0157 -.0012 |
|
O2 .64477 .57363 .18824 .02025 .0232 .0147 .0203 .0033 .0108 .0037 |
|
O3 .61319 .11578 .16950 .01856 .0138 .0167 .0179 .0026 .0045 .0020 |
|
O4 .02204 .91187 .14892 .02034 .0198 .0193 .0166 -.0004 .0070 -.0028 |
|
O5 .89803 .04451 .27452 .01971 .0160 .0207 .0232 .0011 .0115 -.0010 |
|
O6 .30724 .37356 .08322 .0239 .0196 .0280 .0293 .0001 .0169 -.0007 |
|
O7 .78704 .47439 .49591 .01927 .0189 .0253 .0121 -.0031 .0079 -.0016 |
|
O8 .58790 .75 .0709 .0219 .0282 .0152 .0186 0 .0110 0 |
|
O9 .07278 .25 .0317 .0212 .0222 .0127 .0251 0 .0110 0 |
|
Wat1 1.2322 .25 .5194 .895 .0537 .0521 .089 .0222 0 .0222 0 |
|
Wat2 .1594 .75 .4340 .873 .0347 .0419 .0204 .0276 0 .0110 0 |
|
Wat3 .3190 .8485 .1715 .748 .0717 .0485 .101 .083 .0033 .0476 .0116 |
|
Wat4 .4937 .7787 .5669 .393 .0499 .0303 .088 .0295 -.0094 .0154 .0040 |
|
Wat5 .5196 .9840 .5356 .441 .074 .031 .092 .100 .0298 .037 .035 |
|
Wat6 .4852 .8954 .5800 .277 .073 .084 .111 .029 .076 .035 .031 |
|
|
| Download AMC data (View Text File)
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Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Datolite |
|
Rinaldi R, Gatta G D, Angel R J |
| |
American Mineralogist 95 (2010) 1413-1421 |
|
Crystal chemistry and low-temperature behavior of datolite: |
|
a single-crystal X-ray diffraction study |
|
Locality: Valmozzola, Parma, Italy |
|
_database_code_amcsd 0017699 |
|
4.8354 7.6082 9.6335 90 90.158 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) |
|
Ca .00832 .60617 .16388 .0064 .0068 .0071 .0055 .0005 .0004 .0000 |
|
B .56839 .08950 -.15909 .0051 .0053 .0059 .0042 .0002 .0007 .0003 |
|
Si .46883 .26615 .08438 .0043 .0052 .0042 .0034 .0003 .0000 -.0002 |
|
O1 .24051 .40104 .03745 .0074 .0083 .0071 .0068 .0024 -.0008 -.0001 |
|
O2 .66987 .19903 -.04273 .0063 .0071 .0070 .0049 -.0010 .0009 -.0019 |
|
O3 .67508 .33472 .21044 .0062 .0064 .0084 .0039 .0003 .0003 -.0016 |
|
O4 .31509 .08787 .14600 .0070 .0080 .0043 .0086 .0003 .0024 .0008 |
|
O5 .25854 .08652 -.16342 .0074 .0055 .0103 .0063 -.0007 .0004 .0009 |
|
H .207 .0523 -.0879 .029 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Datolite |
|
Rinaldi R, Gatta G D, Angel R J |
| |
American Mineralogist 95 (2010) 1413-1421 |
|
Crystal chemistry and low-temperature behavior of datolite: |
|
a single-crystal X-ray diffraction study |
|
Locality: Boccassuolo, Modena, Italy |
|
_database_code_amcsd 0017700 |
|
4.8332 7.6082 9.6342 90 90.147 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) |
|
Ca .00835 .60619 .16389 .0067 .0073 .0079 .0049 .0005 -.0002 .0001 |
|
B .5685 .08941 -.15925 .0056 .0067 .0065 .0035 .0006 -.0003 .0003 |
|
Si .46894 .26609 .08439 .0045 .0057 .0050 .0027 .0006 -.0007 -.0003 |
|
O1 .24029 .40110 .03750 .0079 .0083 .0087 .0066 .0029 -.0020 -.0004 |
|
O2 .67035 .19913 -.04276 .0067 .0075 .0086 .0040 -.0012 .0007 -.0019 |
|
O3 .67535 .33466 .21047 .0066 .0073 .0096 .0029 .0000 -.0007 -.0017 |
|
O4 .31490 .08794 .14605 .0072 .0082 .0055 .0080 .0004 .0016 .0008 |
|
O5 .25877 .08655 -.16350 .0077 .0063 .0106 .0062 -.0011 -.0003 .0008 |
|
H .216 .037 -.096 .028 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Datolite |
|
Rinaldi R, Gatta G D, Angel R J |
| |
American Mineralogist 95 (2010) 1413-1421 |
|
Crystal chemistry and low-temperature behavior of datolite: |
|
a single-crystal X-ray diffraction study |
|
Locality: Campotrera, Reggio Emilia, Italy |
|
_database_code_amcsd 0017701 |
|
4.8355 7.6102 9.6317 90 90.150 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) |
|
Ca .00835 .60622 .16387 .0063 .0058 .0073 .0058 .0005 .0002 .0000 |
|
B .5682 .08946 -.15914 .0051 .0048 .0058 .0048 -.0002 .0001 -.0002 |
|
Si .46903 .26609 .08442 .0042 .0043 .0046 .0039 .0003 -.0002 -.0002 |
|
O1 .24040 .40095 .03741 .0077 .0077 .0076 .0077 .0025 -.0014 -.0002 |
|
O2 .66992 .19887 -.04268 .0062 .0059 .0077 .0051 -.0012 .0011 -.0023 |
|
O3 .67513 .33452 .21048 .0061 .0055 .0085 .0043 .0000 -.0003 -.0018 |
|
O4 .31507 .08816 .14600 .0070 .0070 .0046 .0094 .0005 .0025 .0007 |
|
O5 .25878 .08650 -.16356 .0073 .0045 .0107 .0066 -.0006 .0003 .0011 |
|
H .199 .048 -.088 .022 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Datolite |
|
Rinaldi R, Gatta G D, Angel R J |
| |
American Mineralogist 95 (2010) 1413-1421 |
|
Crystal chemistry and low-temperature behavior of datolite: |
|
a single-crystal X-ray diffraction study |
|
Locality: Sasso Puzzino, Modena, Italy |
|
_database_code_amcsd 0017702 |
|
4.8336 7.6076 9.6298 90 90.165 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) |
|
Ca .00828 .60620 .16386 .0062 .0058 .0066 .0062 .0005 .0000 -.0001 |
|
B .5686 .0894 -.15918 .0053 .0047 .0056 .0057 .0002 -.0004 .0002 |
|
Si .46889 .26612 .08436 .0041 .0040 .0040 .0042 .0005 -.0004 -.0004 |
|
O1 .2400 .40078 .03753 .0071 .0069 .0070 .0075 .0031 -.0013 .0001 |
|
O2 .6697 .19901 -.04245 .0060 .0056 .0071 .0054 -.0010 .0004 -.0022 |
|
O3 .6754 .33464 .21044 .0060 .0054 .0079 .0047 .0002 -.0005 -.0022 |
|
O4 .3153 .08795 .14589 .0071 .0069 .0039 .0104 -.0002 .0021 .0010 |
|
O5 .2586 .08613 -.16341 .0073 .0047 .0097 .0074 -.0010 .0002 .0006 |
|
H .205 .051 -.094 .037 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Datolite |
|
Rinaldi R, Gatta G D, Angel R J |
| |
American Mineralogist 95 (2010) 1413-1421 |
|
Crystal chemistry and low-temperature behavior of datolite: |
|
a single-crystal X-ray diffraction study |
|
Locality: Cinghi, Boccassuolo-Modena, Italy |
|
_database_code_amcsd 0017703 |
|
4.8361 7.6155 9.6392 90 90.134 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) |
|
Ca .00838 .60613 .16386 .0070 .0073 .0071 .0066 .0004 .0004 .0000 |
|
B .5685 .08943 -.15906 .0059 .0067 .0061 .0049 .0000 .0004 .0004 |
|
Si .46897 .26613 .08442 .0048 .0057 .0044 .0045 .0003 .0000 -.0002 |
|
O1 .24048 .40086 .03762 .0081 .0090 .0075 .0079 .0025 -.0011 -.0003 |
|
O2 .67002 .19910 -.04259 .0070 .0074 .0077 .0058 -.0013 .0012 -.0021 |
|
O3 .67496 .33448 .21036 .0069 .0073 .0084 .0051 .0001 -.0004 -.0015 |
|
O4 .31472 .08787 .14591 .0077 .0083 .0049 .0100 .0001 .0024 .0010 |
|
O5 .25896 .08649 -.16333 .0079 .0061 .0102 .0075 -.0006 .0008 .0009 |
|
H .214 .048 -.094 .032 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Datolite |
|
Rinaldi R, Gatta G D, Angel R J |
| |
American Mineralogist 95 (2010) 1413-1421 |
|
Crystal chemistry and low-temperature behavior of datolite: |
|
a single-crystal X-ray diffraction study |
|
Locality: Arendal, Norway |
|
_database_code_amcsd 0017704 |
|
4.8356 7.6114 9.6341 90 90.158 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) |
|
Ca .00832 .60617 .16393 .0064 .0064 .0073 .0056 .0005 .0003 .0000 |
|
B .56794 .08929 -.15911 .0051 .0055 .0056 .0042 -.0002 .0003 .0004 |
|
Si .46891 .26615 .08439 .0044 .0050 .0047 .0034 .0004 -.0002 -.0003 |
|
O1 .24076 .40091 .03742 .0078 .0084 .0080 .0069 .0026 -.0010 -.0003 |
|
O2 .67004 .19900 -.04251 .0063 .0066 .0073 .0050 -.0015 .0007 -.0019 |
|
O3 .67495 .33449 .21045 .0062 .0062 .0083 .0039 -.0001 -.0001 -.0017 |
|
O4 .31495 .08789 .14598 .0071 .0075 .0053 .0084 .0004 .0023 .0007 |
|
O5 .25883 .08650 -.16350 .0074 .0054 .0104 .0065 -.0007 .0002 .0008 |
|
H .213 .047 -.0930 .030 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Datolite |
|
Rinaldi R, Gatta G D, Angel R J |
| |
American Mineralogist 95 (2010) 1413-1421 |
|
Crystal chemistry and low-temperature behavior of datolite: |
|
a single-crystal X-ray diffraction study |
|
Locality: Valmozzola, Parma, Italy |
|
Note: T = 280 K |
|
_database_code_amcsd 0017705 |
|
4.8355 7.6085 9.6326 90 90.159 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) |
|
Ca .00833 .60616 .16388 .0062 .0065 .0068 .0053 .0004 .0006 .0000 |
|
B .56856 .08933 -.15914 .0052 .0059 .0056 .0040 .0002 .0001 .0003 |
|
Si .46899 .26620 .08436 .0041 .0049 .0043 .0031 .0003 .0002 -.0002 |
|
O1 .24063 .40112 .03738 .0072 .0076 .0073 .0068 .0022 -.0010 -.0003 |
|
O2 .66991 .19903 -.04253 .0061 .0066 .0071 .0045 -.0008 .0010 -.0018 |
|
O3 .67520 .33451 .21047 .0061 .0061 .0083 .0038 .0004 .0004 -.0015 |
|
O4 .31489 .08791 .14591 .0067 .0074 .0046 .0082 .0004 .0024 .0009 |
|
O5 .25889 .08651 -.16344 .0071 .0054 .0099 .0061 -.0008 .0006 .0011 |
|
H .206 .048 -.092 .030 .012 .032 .046 .006 -.005 -.003 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Datolite |
|
Rinaldi R, Gatta G D, Angel R J |
| |
American Mineralogist 95 (2010) 1413-1421 |
|
Crystal chemistry and low-temperature behavior of datolite: |
|
a single-crystal X-ray diffraction study |
|
Locality: Valmozzola, Parma, Italy |
|
Note: T = 250 K |
|
_database_code_amcsd 0017706 |
|
4.8330 7.6074 9.6310 90 90.175 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) |
|
Ca .00835 .60620 .16389 .0056 .0060 .0061 .0047 .0004 .0005 .0001 |
|
B .56831 .08931 -.15912 .0047 .0053 .0053 .0036 .0004 .0004 .0001 |
|
Si .46911 .26634 .08435 .0038 .0047 .0038 .0029 .0003 .0002 -.0001 |
|
O1 .24073 .40130 .03729 .0065 .0070 .0066 .0060 .0019 -.0006 -.0003 |
|
O2 .67008 .19905 -.04246 .0058 .0064 .0066 .0043 -.0010 .0007 -.0017 |
|
O3 .67541 .33463 .21049 .0056 .0059 .0076 .0032 .0003 .0007 -.0013 |
|
O4 .31504 .08798 .14594 .0062 .0071 .0045 .0070 .0002 .0025 .0008 |
|
O5 .25889 .08654 -.16348 .0065 .0048 .0091 .0055 -.0010 .0006 .0010 |
|
H .207 .050 -.092 .035 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Datolite |
|
Rinaldi R, Gatta G D, Angel R J |
| |
American Mineralogist 95 (2010) 1413-1421 |
|
Crystal chemistry and low-temperature behavior of datolite: |
|
a single-crystal X-ray diffraction study |
|
Locality: Valmozzola, Parma, Italy |
|
Note: T = 220 K |
|
_database_code_amcsd 0017707 |
|
4.8325 7.6041 9.6300 90 90.184 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) |
|
Ca .00828 .60625 .16393 .0050 .0052 .0055 .0043 .0004 .0006 .0000 |
|
B .56882 .08946 -.15909 .0044 .0049 .0050 .0034 .0001 .0006 .0003 |
|
Si .46932 .26637 .08433 .0035 .0042 .0036 .0025 .0003 .0003 -.0002 |
|
O1 .24116 .40145 .03713 .0060 .0063 .0063 .0055 .0017 -.0003 -.0002 |
|
O2 .67052 .19898 -.04243 .0053 .0057 .0062 .0039 -.0008 .0008 -.0010 |
|
O3 .67577 .33471 .21049 .0050 .0051 .0068 .0031 .0004 .0004 -.0011 |
|
O4 .31490 .08820 .14588 .0057 .0061 .0041 .0069 .0002 .0022 .0008 |
|
O5 .25916 .08658 -.16354 .0059 .0046 .0083 .0049 -.0007 .0005 .0012 |
|
H .207 .0492 -.0973 .025 |
|
|
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|
| |
|
Datolite |
|
Rinaldi R, Gatta G D, Angel R J |
| |
American Mineralogist 95 (2010) 1413-1421 |
|
Crystal chemistry and low-temperature behavior of datolite: |
|
a single-crystal X-ray diffraction study |
|
Locality: Valmozzola, Parma, Italy |
|
Note: T = 190 K |
|
_database_code_amcsd 0017708 |
|
4.8308 7.6011 9.6290 90 90.176 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) |
|
Ca .00821 .60626 .16395 .0045 .0047 .0049 .0039 .0003 .0003 .0001 |
|
B .56919 .08924 -.15927 .0041 .0044 .0042 .0037 .0001 .0001 -.0001 |
|
Si .46940 .26645 .08429 .0031 .0038 .0032 .0023 .0002 .0001 -.0002 |
|
O1 .24095 .40161 .03728 .0054 .0059 .0053 .0049 .0016 -.0004 -.0003 |
|
O2 .67107 .19886 -.04244 .0048 .0053 .0055 .0035 -.0005 .0006 -.0015 |
|
O3 .67594 .33462 .21057 .0046 .0051 .0060 .0028 .0000 .0001 -.0011 |
|
O4 .31449 .08821 .14588 .0051 .0058 .0037 .0059 .0001 .0018 .0006 |
|
O5 .25875 .08665 -.16356 .0055 .0041 .0076 .0047 -.0006 .0003 .0009 |
|
H .203 .0537 -.0901 .024 |
|
|
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|
| |
|
Datolite |
|
Rinaldi R, Gatta G D, Angel R J |
| |
American Mineralogist 95 (2010) 1413-1421 |
|
Crystal chemistry and low-temperature behavior of datolite: |
|
a single-crystal X-ray diffraction study |
|
Locality: Valmozzola, Parma, Italy |
|
Note: T = 160 K |
|
_database_code_amcsd 0017709 |
|
4.8303 7.6011 9.6292 90 90.180 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) |
|
Ca .00823 .60628 .16398 .0041 .0043 .0044 .0036 .0002 .0004 .0000 |
|
B .56915 .08918 -.15908 .0039 .0041 .0041 .0035 -.0002 .0003 .0002 |
|
Si .46953 .26652 .08426 .0030 .0035 .0032 .0024 .0002 .0002 -.0001 |
|
O1 .24119 .40174 .03721 .0050 .0053 .0052 .0046 .0012 .0000 -.0004 |
|
O2 .67100 .19902 -.04245 .0045 .0048 .0051 .0036 -.0005 .0004 -.0011 |
|
O3 .67631 .33466 .21064 .0044 .0046 .0056 .0029 .0001 .0002 -.0011 |
|
O4 .31466 .08819 .14591 .0047 .0052 .0031 .0059 .0001 .0016 .0006 |
|
O5 .25889 .08670 -.16354 .0050 .0036 .0069 .0044 -.0006 .0001 .0009 |
|
H .212 .0522 -.0868 .032 |
|
|
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|
| |
|
Datolite |
|
Rinaldi R, Gatta G D, Angel R J |
| |
American Mineralogist 95 (2010) 1413-1421 |
|
Crystal chemistry and low-temperature behavior of datolite: |
|
a single-crystal X-ray diffraction study |
|
Locality: Valmozzola, Parma, Italy |
|
Note: T = 130 K |
|
_database_code_amcsd 0017710 |
|
4.8298 7.6002 9.6321 90 90.183 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) |
|
Ca .00821 .60628 .16398 .0035 .0037 .0039 .0030 .0002 .0003 .0001 |
|
B .56930 .08934 -.15908 .0035 .0036 .0041 .0029 -.0001 .0002 .0000 |
|
Si .46966 .26660 .08426 .0026 .0030 .0027 .0021 .0001 .0002 -.0001 |
|
O1 .24102 .40192 .03711 .0043 .0045 .0042 .0043 .0011 -.0004 -.0002 |
|
O2 .67129 .19890 -.04238 .0040 .0043 .0045 .0032 -.0002 .0005 -.0009 |
|
O3 .67642 .33458 .21062 .0038 .0042 .0048 .0025 .0001 .0003 -.0009 |
|
O4 .31455 .08837 .14577 .0042 .0046 .0031 .0048 .0001 .0013 .0004 |
|
O5 .25886 .08678 -.16344 .0046 .0033 .0063 .0041 -.0005 .0007 .0009 |
|
H .203 .0514 -.0883 .025 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Datolite |
|
Rinaldi R, Gatta G D, Angel R J |
| |
American Mineralogist 95 (2010) 1413-1421 |
|
Crystal chemistry and low-temperature behavior of datolite: |
|
a single-crystal X-ray diffraction study |
|
Locality: Valmozzola, Parma, Italy |
|
Note: T = 100 K |
|
_database_code_amcsd 0017711 |
|
4.8284 7.5995 9.6310 90 90.180 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) |
|
Ca .00814 .60632 .16403 .0031 .0033 .0035 .0026 .0002 .0002 .0000 |
|
B .56934 .08914 -.15888 .0033 .0036 .0033 .0030 -.0001 -.0001 .0001 |
|
Si .46979 .26666 .08422 .0024 .0028 .0025 .0018 .0002 .0002 -.0001 |
|
O1 .24114 .40207 .03707 .0041 .0041 .0044 .0039 .0008 -.0004 -.0001 |
|
O2 .67150 .19890 -.04237 .0037 .0041 .0041 .0028 -.0004 .0006 -.0009 |
|
O3 .67669 .33469 .21060 .0035 .0037 .0047 .0022 .0001 .0004 -.0008 |
|
O4 .31451 .08842 .14588 .0039 .0042 .0029 .0045 .0002 .0010 .0004 |
|
O5 .25872 .08669 -.16351 .0042 .0032 .0057 .0036 -.0006 .0004 .0008 |
|
H .208 .0511 -.0874 .029 |
|
|
| Download AMC data (View Text File)
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|
| |
|
Londonite |
|
Gatta G D, Vignola P, McIntyre G J, Diella V |
| |
American Mineralogist 95 (2010) 1467-1472 |
|
On the crystal chemistry of londonite [(Cs,K,Rb)Al4Be5B11O28]: |
|
a single-crystal neutron diffraction study at 300 and 20 K |
|
Locality: Antsongombato Gem mine, Betafo district, Madagascar |
|
Note: neutron diffraction study at T = 300 K |
|
_database_code_amcsd 0017717 |
|
7.3098 7.3098 7.3098 90 90 90 P-43m |
|
atom x y z occ Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
Cs 0 0 0 .34 .023 |
|
K 0 0 0 .34 .023 |
|
Rb 0 0 0 .17 .023 |
|
Al .3608 .3608 .3608 .0020 .0020 .0020 .0020 -.0001 -.0001 -.0001 |
|
Be1 .24835 .5 0 .12 .0028 .0031 .0030 .0022 0 0 -.0002 |
|
B1 .24835 .5 0 .88 .0028 .0031 .0030 .0022 0 0 -.0002 |
|
Be2 .25833 .74167 .25833 .97 .0036 .0036 .0036 .0036 .0001 -.0001 .0001 |
|
B2 .25833 .74167 .25833 .03 .0036 .0036 .0036 .0036 .0001 -.0001 .0001 |
|
O1 .38103 .61897 .38103 .0023 .0023 .0023 .0023 .0003 -.0003 .0003 |
|
O2 .36350 .36350 .09976 .0039 .0045 .0045 .0027 .0007 .0003 .0003 |
|
O3 .39923 .86485 .13515 .0040 .0046 .0037 .0037 -.0004 .0004 .0001 |
|
|
| Download AMC data (View Text File)
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|
| |
|
Londonite |
|
Gatta G D, Vignola P, McIntyre G J, Diella V |
| |
American Mineralogist 95 (2010) 1467-1472 |
|
On the crystal chemistry of londonite [(Cs,K,Rb)Al4Be5B11O28]: |
|
a single-crystal neutron diffraction study at 300 and 20 K |
|
Locality: Antsongombato Gem mine, Betafo district, Madagascar |
|
Note: neutron diffraction study at T = 20 K |
|
_database_code_amcsd 0017718 |
|
7.3094 7.3094 7.3094 90 90 90 P-43m |
|
atom x y z occ Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
Cs 0 0 0 .34 .010 |
|
K 0 0 0 .34 .010 |
|
Rb 0 0 0 .17 .010 |
|
Al .3603 .3603 .3603 .0012 |
|
Be1 .24846 .5 0 .12 .0012 |
|
B1 .24846 .5 0 .88 .0012 |
|
Be2 .74190 .25810 .25810 .97 .0012 |
|
B2 .74190 .25810 .25810 .03 .0012 |
|
O1 .38070 .61930 .38070 .0012 |
|
O2 .36390 .36390 .10010 .0019 .0021 .0021 .0014 .0009 .0004 .0004 |
|
O3 .39899 .86510 .13490 .0024 .0023 .0025 .0025 -.0001 .0001 .0002 |
|
|
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|
| |
|
Pollucite |
|
Gatta G D, Rotiroti N, Boffa Ballaran T, Sanchez-Valle C, Pavese A |
| |
American Mineralogist 94 (2009) 1137-1143 |
|
Elastic behavior and phase stability of pollucite, a potential host for nuclear waste |
|
Locality: Greenwood, Oxford County, Maine, USA |
|
_database_code_amcsd 0004971 |
|
13.667 13.667 13.667 90 90 90 Ia3d |
|
atom x y z occ Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
Cs .125 .125 .125 .670 .0348 .0348 .0348 .0348 .0040 .0040 .0040 |
|
Wat .125 .125 .125 .330 .0348 .0348 .0348 .0348 .0040 .0040 .0040 |
|
Na .25 .125 0 .068 .022 |
|
SiT .125 .66217 .58783 .739 .0152 .0144 .0156 .0156 .0025 .0025 -.0022 |
|
AlT .125 .66217 .58783 .256 .0152 .0144 .0156 .0156 .0025 .0025 -.0022 |
|
O .1047 .1336 .7196 .0402 .049 .045 .025 .009 .0100 .0022 |
|
|
| Download AMC data (View Text File)
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|
| |
|
Gobbinsite |
|
Gatta G D, Birch W D, Rotiroti N |
| |
American Mineralogist 95 (2010) 481-486 |
|
Reinvestigation of the crystal structure of the zeolite gobbinsite: |
|
a single-crystal x-ray diffraction study |
|
Locality: Bundoora, Melbourne, Victoria, Australia |
|
_database_code_amcsd 0005035 |
|
10.1035 9.7819 10.1523 90 90 90 Pmnb |
|
atom x y z occ Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
Na .0753 .5486 .6519 .592 .074 .0586 .116 .0462 .0101 .0169 .0319 |
|
Ca .0447 .5065 .5408 .154 .098 .163 .071 .061 -.022 -.014 .016 |
|
AlT1 .40570 .13813 .35438 .353 .0121 .0114 .0123 .0125 -.0004 -.0017 .00146 |
|
SiT1 .40570 .13813 .35438 .647 .0121 .0114 .0123 .0125 -.0004 -.0017 .00146 |
|
AlT2 .40577 -.17927 .40411 .353 .0117 .0110 .0116 .0124 -.0004 -.0009 -.00130 |
|
SiT2 .40577 -.17927 .40411 .647 .0117 .0110 .0116 .0124 -.0004 -.0009 -.00130 |
|
O1 .44147 -.02673 .34254 .0255 .0292 .0178 .0295 -.0007 .0023 .0037 |
|
O2 .50124 .21335 .46586 .0253 .0262 .0242 .0256 -.0009 -.0086 -.0028 |
|
O3 .43921 .20512 .20920 .0291 .0393 .0251 .0230 .0023 .0006 .0074 |
|
O4 .25 .16485 .39755 .0282 .0189 .0339 .0317 0 0 -.0045 |
|
O5 .25 -.1873 .45158 .0284 .0175 .0348 .0328 0 0 .0044 |
|
Wat1 .75 -.4058 .2289 .54 .132 .039 .269 .088 0 0 .091 |
|
Wat2 .75 -.1176 .3039 .47 .107 .070 .194 .058 0 0 .018 |
|
Wat2a .75 -.2013 .2151 .51 .098 .059 .143 .092 0 0 -.037 |
|
Wat3a .75 .1263 .0802 .54 .129 .125 .150 .112 0 0 .008 |
|
Wat3b .75 .0333 -.0225 .67 .305 .76 .069 .084 0 0 .004 |
|
Wat3c .75 .0358 -.0219 .54 .146 |
|
|
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|
| |
|
Thomsonite-Ca |
| |
Gatta G D, Kahlenberg V, Kaindl R, Rotiroti N, Cappelletti P, de Gennaro M |
| |
American Mineralogist 95 (2010) 495-502 |
|
Crystal structure and low-temperature behavior of "disordered" thomsonite |
|
Locality: Terzigno, Somma-Vesuvius volcanic complex, Naples Province, Italy |
|
T = 295.5 K |
|
_database_code_amcsd 0005037 |
|
13.0809 13.0597 6.6051 90 90 90 Pbmn |
|
atom x y z occ Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
Na .05755 0 .27736 .700 .0135 .0127 .0152 .0126 0 .0019 0 |
|
CaNa .05755 0 .27736 .300 .0135 .0127 .0152 .0126 0 .0019 0 |
|
Ca .5 .02423 0 .473 .0144 .0096 .0247 .0088 0 .0015 0 |
|
AlT1 .30886 .11926 .24134 .5 .0077 .0069 .0094 .0067 .00102 .00009 -.00018 |
|
SiT1 .30886 .11926 .24134 .5 .0077 .0069 .0094 .0067 .00102 .00009 -.00018 |
|
AlT2 .11609 .19516 .00259 .5 .0077 .0080 .0076 .0075 -.00156 .00091 -.00033 |
|
SiT2 .11609 .19516 .00259 .5 .0077 .0080 .0076 .0075 -.00156 .00091 -.00033 |
|
AlT3 .25 .25 .62085 .5 .0070 .0078 .0074 .0057 -.0009 0 0 |
|
SiT3 .25 .25 .62085 .5 .0070 .0078 .0074 .0057 -.0009 0 0 |
|
O1 .35599 0 .2320 .0116 .0103 .0099 .0146 0 .0009 0 |
|
O2 .18715 .12254 .15831 .0202 .0133 .0291 .0181 -.0030 .0000 -.0022 |
|
O3 0 .13831 0 .0128 .0102 .0124 .0158 0 -.0002 0 |
|
O4 .38882 .18394 .08666 .0203 .0266 .0148 .0194 .0027 -.0018 .0016 |
|
O5 .31168 .16259 .48011 .0181 .0182 .0225 .0136 .0048 .0006 .0017 |
|
O6 .16322 .19105 .76725 .0169 .0207 .0169 .0132 -.0061 .0012 -.0007 |
|
OW1 .12651 0 .6214 .952 .0301 .0343 .0111 .0449 0 -.0140 0 |
|
OW2 .39281 0 .7218 .966 .0282 .0355 .0276 .0216 0 -.0137 0 |
|
OW3 0 .15299 .5 .912 .0300 .0227 .0279 .0395 0 -.0162 0 |
|
HW1 .1557 .0552 .678 .952 .069 |
|
HW2 .3776 .0600 .652 .966 .067 |
|
HW3 .0426 .1975 .557 .912 .081 |
|
|
| Download AMC data (View Text File)
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|
| |
|
Thomsonite-Ca |
| |
Gatta G D, Kahlenberg V, Kaindl R, Rotiroti N, Cappelletti P, de Gennaro M |
| |
American Mineralogist 95 (2010) 495-502 |
|
Crystal structure and low-temperature behavior of "disordered" thomsonite |
|
Locality: Terzigno, Somma-Vesuvius volcanic complex, Naples Province, Italy |
|
T = 98.0 K |
|
_database_code_amcsd 0005038 |
|
13.0603 13.0456 6.5981 90 90 90 Pbmn |
|
atom x y z occ Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
Na .05752 0 .27934 .676 .0066 .0069 .0073 .0056 0 .0010 0 |
|
CaNa .05752 0 .27934 .324 .0066 .0069 .0073 .0056 0 .0010 0 |
|
Ca .5 .02656 0 .474 .0059 .0048 .0096 .0034 0 .0004 0 |
|
AlT1 .30955 .11932 .24222 .5 .0053 .0048 .0071 .0041 .00086 -.00012 -.00046 |
|
SiT1 .30955 .11932 .24222 .5 .0053 .0048 .0071 .0041 .00086 -.00012 -.00046 |
|
AlT2 .11617 .19432 .00348 .5 .0049 .0058 .0045 .0044 -.00081 .00119 -.00049 |
|
SiT2 .11617 .19432 .00348 .5 .0049 .0058 .0045 .0044 -.00081 .00119 -.00049 |
|
AlT3 .25 .25 .62166 .5 .0043 .0049 .0042 .0037 -.0006 0 0 |
|
SiT3 .25 .25 .62166 .5 .0043 .0049 .0042 .0037 -.0006 0 0 |
|
O1 .35713 0 .23256 .0076 .0064 .0080 .0085 0 .0006 0 |
|
O2 .18719 .12228 .16066 .0144 .0109 .0206 .0116 -.0034 .0021 -.0041 |
|
O3 0 .13719 0 .0096 .0077 .0101 .0110 0 -.0001 0 |
|
O4 .38882 .18421 .08607 .0147 .0211 .0106 .0126 .0030 -.0035 -.0011 |
|
O5 .31316 .16315 .48127 .0114 .0105 .0146 .0094 .0015 .0001 .0035 |
|
O6 .16354 .18953 .76774 .0109 .0145 .0100 .0083 -.0030 -.0005 -.0012 |
|
OW1 .12617 0 .6206 .947 .0161 .0183 .005 .0249 0 -.0079 0 |
|
OW2 .39103 0 .7239 .979 .0124 .0153 .0121 .0098 0 -.0050 0 |
|
OW3 0 .15273 .5 .923 .0170 .0135 .0118 .0257 0 -.0124 0 |
|
HW1 .1551 .0571 .677 .947 .047 |
|
HW2 .3736 .0561 .653 .979 .040 |
|
HW3 .0396 .1951 .561 .923 .042 |
|
|
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|
| |
|
Kalsilite |
|
Gatta G D, Angel R J, Carpenter M A |
| |
American Mineralogist 95 (2010) 1027-1034 |
|
Low-temperature behavior of natural kalsilite with P31c symmetry: |
|
An in situ single-crystal X-ray diffraction study |
|
Locality: a granulite facies gneiss from the Punalur district in Kerala, India |
|
T = 298 K |
|
_database_code_amcsd 0005052 |
|
5.1665 5.1665 8.7248 90 90 120 P31c |
|
atom x y z occ Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
K 0 0 .2532 .985 .0195 .0186 .0186 .0213 .0093 0 0 |
|
AlT1 1/3 2/3 .0620 .0120 .0108 .0108 .0143 .0054 0 0 |
|
SiT2 1/3 2/3 .44379 .0087 .0085 .0085 .0091 .0042 0 0 |
|
O1 1/3 2/3 .2591 .0303 .0393 .0393 .0124 .0196 0 0 |
|
O2 .6164 .0132 1.0025 .0195 .0100 .0138 .0312 .0034 .0024 .0045 |
|
|
| Download AMC data (View Text File)
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|
| |
|
Kalsilite |
|
Gatta G D, Angel R J, Carpenter M A |
| |
American Mineralogist 95 (2010) 1027-1034 |
|
Low-temperature behavior of natural kalsilite with P31c symmetry: |
|
An in situ single-crystal X-ray diffraction study |
|
Locality: a granulite facies gneiss from the Punalur district in Kerala, India |
|
T = 250 K |
|
_database_code_amcsd 0005053 |
|
5.1627 5.1627 8.7352 90 90 120 P31c |
|
atom x y z occ Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
K 0 0 .2536 .982 .0168 .0161 .0161 .0183 .00804 0 0 |
|
AlT1 1/3 2/3 .0622 .0112 .0109 .0109 .0119 .0054 0 0 |
|
SiT2 1/3 2/3 .44419 .0078 .0073 .0073 .0089 .0036 0 0 |
|
O1 1/3 2/3 .2595 .0277 .0359 .0359 .0113 .0179 0 0 |
|
O2 .6179 .0141 1.0041 .0175 .0086 .0117 .0279 .0019 .0016 .0034 |
|
|
| Download AMC data (View Text File)
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|
| |
|
Kalsilite |
|
Gatta G D, Angel R J, Carpenter M A |
| |
American Mineralogist 95 (2010) 1027-1034 |
|
Low-temperature behavior of natural kalsilite with P31c symmetry: |
|
An in situ single-crystal X-ray diffraction study |
|
Locality: a granulite facies gneiss from the Punalur district in Kerala, India |
|
T = 200 K |
|
_database_code_amcsd 0005054 |
|
5.1588 5.1588 8.7383 90 90 120 P31c |
|
atom x y z occ Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
K 0 0 .2526 .987 .0142 .0136 .0136 .0152 .00682 0 0 |
|
AlT1 1/3 2/3 .0619 .0093 .0080 .0080 .0119 .0040 0 0 |
|
SiT2 1/3 2/3 .44383 .0071 .0071 .0071 .0071 .0036 0 0 |
|
O1 1/3 2/3 .2590 .0248 .0320 .0320 .0103 .0160 0 0 |
|
O2 .6196 .0146 1.0042 .0148 .0073 .0101 .0234 .0018 .0016 .0028 |
|
|
| Download AMC data (View Text File)
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|
| |
|
Kalsilite |
|
Gatta G D, Angel R J, Carpenter M A |
| |
American Mineralogist 95 (2010) 1027-1034 |
|
Low-temperature behavior of natural kalsilite with P31c symmetry: |
|
An in situ single-crystal X-ray diffraction study |
|
Locality: a granulite facies gneiss from the Punalur district in Kerala, India |
|
T = 150 K |
|
_database_code_amcsd 0005055 |
|
5.1560 5.1560 8.7450 90 90 120 P31c |
|
atom x y z occ Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
K 0 0 .2532 .983 .0117 .0113 .0113 .0125 .00566 0 0 |
|
AlT1 1/3 2/3 .0619 .0096 .0091 .0091 .0106 .0046 0 0 |
|
SiT2 1/3 2/3 .44386 .0059 .0057 .0057 .0063 .0028 0 0 |
|
O1 1/3 2/3 .2589 .0225 .0289 .0289 .0096 .0144 0 0 |
|
O2 .6204 .0140 1.0036 .0136 .0063 .0099 .0204 .0010 .0020 .0015 |
|
|
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|
| |
|
Kalsilite |
|
Gatta G D, Angel R J, Carpenter M A |
| |
American Mineralogist 95 (2010) 1027-1034 |
|
Low-temperature behavior of natural kalsilite with P31c symmetry: |
|
An in situ single-crystal X-ray diffraction study |
|
Locality: a granulite facies gneiss from the Punalur district in Kerala, India |
|
T = 100 K |
|
_database_code_amcsd 0005056 |
|
5.1531 5.1531 8.7523 90 90 120 P31c |
|
atom x y z occ Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
K 0 0 .2529 .984 .0091 .0089 .0089 .0097 .00443 0 0 |
|
AlT1 1/3 2/3 .0618 .0078 .0069 .0069 .0096 .0034 0 0 |
|
SiT2 1/3 2/3 .44388 .0052 .0054 .0054 .0049 .0027 0 0 |
|
O1 1/3 2/3 .2588 .0185 .0239 .0239 .0078 .0119 0 0 |
|
O2 .6215 .0147 1.0041 .0111 .0054 .0070 .0180 .0009 .0003 .0007 |
|
|
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|
| |
|
Kalsilite |
|
Gatta G D, Angel R J, Carpenter M A |
| |
American Mineralogist 95 (2010) 1027-1034 |
|
Low-temperature behavior of natural kalsilite with P31c symmetry: |
|
An in situ single-crystal X-ray diffraction study |
|
Locality: a granulite facies gneiss from the Punalur district in Kerala, India |
|
T = 175 K |
|
_database_code_amcsd 0005057 |
|
5.1589 5.1589 8.7438 90 90 120 P31c |
|
atom x y z occ Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
K 0 0 .2532 .980 .0130 .0124 .0124 .0142 .00621 0 0 |
|
AlT1 1/3 2/3 .0619 .0101 .0093 .0093 .0115 .0047 0 0 |
|
SiT2 1/3 2/3 .44386 .0064 .0064 .0064 .0064 .0032 0 0 |
|
O1 1/3 2/3 .2591 .0237 .0302 .0302 .0106 .0151 0 0 |
|
O2 .6196 .0137 1.0032 .0145 .0066 .0104 .0223 .0012 .0001 .0019 |
|
|
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|
| |
|
Kalsilite |
|
Gatta G D, Angel R J, Carpenter M A |
| |
American Mineralogist 95 (2010) 1027-1034 |
|
Low-temperature behavior of natural kalsilite with P31c symmetry: |
|
An in situ single-crystal X-ray diffraction study |
|
Locality: a granulite facies gneiss from the Punalur district in Kerala, India |
|
T = 225 K |
|
_database_code_amcsd 0005058 |
|
5.1627 5.1627 8.7392 90 90 120 P31c |
|
atom x y z occ Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
K 0 0 .2530 .985 .0154 .0149 .0149 .0164 .00744 0 0 |
|
AlT1 1/3 2/3 .0619 .0093 .0074 .0074 .0131 .0037 0 0 |
|
SiT2 1/3 2/3 .44384 .0081 .0089 .0089 .0065 .0044 0 0 |
|
O1 1/3 2/3 .2590 .0262 .0341 .0341 .0104 .0170 0 0 |
|
O2 .6190 .0146 1.0043 .0159 .0074 .0108 .0252 .0013 .0012 .0018 |
|
|
| Download AMC data (View Text File)
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|
| |
|
Kalsilite |
|
Gatta G D, Angel R J, Carpenter M A |
| |
American Mineralogist 95 (2010) 1027-1034 |
|
Low-temperature behavior of natural kalsilite with P31c symmetry: |
|
An in situ single-crystal X-ray diffraction study |
|
Locality: a granulite facies gneiss from the Punalur district in Kerala, India |
|
T = 275 K |
|
_database_code_amcsd 0005059 |
|
5.1652 5.1652 8.7326 90 90 120 P31c |
|
atom x y z occ Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
K 0 0 .2532 .986 .0184 .0175 .0175 .0202 .0088 0 0 |
|
AlT1 1/3 2/3 .0620 .0119 .0110 .0110 .0137 .0055 0 0 |
|
SiT2 1/3 2/3 .44378 .0082 .0080 .0080 .0086 .0040 0 0 |
|
O1 1/3 2/3 .2591 .0295 .0386 .0386 .0115 .0193 0 0 |
|
O2 .6173 .0138 1.0036 .0184 .0087 .0131 .0287 .0018 .0001 .0036 |
|
|
| Download AMC data (View Text File)
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|
| |
|
Heulandite-Ca |
| |
Comodi P, Gatta G D, Zanazzi P F |
| |
European Journal of Mineralogy 13 (2001) 497-505 |
|
High-pressure structural behaviour of heulandite |
|
Sample: P = .0001 GPa |
|
_database_code_amcsd 0006866 |
|
17.729 17.909 7.433 90 116.52 90 C2/m |
|
atom x y z occ Uiso |
|
NaCS1 .1523 0 .6735 .43 .045 |
|
KCS1 .1523 0 .6735 .10 .045 |
|
CaCS1 .1523 0 .6735 .1625 .045 |
|
BaCS1 .1523 0 .6735 .0075 .045 |
|
SrCS1 .1523 0 .6735 .2175 .045 |
|
CaCS2 .0398 .5 .2024 .5 .033 |
|
AlT1 .1795 .1698 .0966 .192 .0144 |
|
SiT1 .1795 .1698 .0966 .808 .0144 |
|
SiT2 .2109 .4098 .4988 .637 .0150 |
|
AlT2 .2109 .4098 .4988 .363 .0150 |
|
SiT3 .2084 .1903 .7174 .801 .0145 |
|
AlT3 .2084 .1903 .7174 .199 .0145 |
|
SiT4 .0645 .2978 .4100 .806 .0146 |
|
AlT4 .0645 .2978 .4100 .194 .0146 |
|
SiT5 0 .2126 0 .666 .0154 |
|
AlT5 0 .2126 0 .334 .0154 |
|
O1 .1940 .5 .455 .029 |
|
O2 .2317 .1190 .6143 .031 |
|
O3 .1829 .1533 .8849 .028 |
|
O4 .2388 .1068 .2567 .027 |
|
O5 0 .3252 .5 .032 |
|
O6 .0821 .1579 .0642 .023 |
|
O7 .1272 .2349 .5483 .037 |
|
O8 .0084 .2659 .1841 .030 |
|
O9 .2105 .2540 .1750 .029 |
|
O10 .1148 .3724 .3962 .026 |
|
Wat1 .2242 .5 -.009 .052 |
|
Wat2 .080 0 .880 .106 |
|
Wat3 .0773 .4173 .970 .065 |
|
Wat4 0 .5 .5 .077 |
|
Wat5 0 .091 .5 .19 |
|
Wat6 .095 0 .288 .121 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Heulandite-Ca |
| |
Comodi P, Gatta G D, Zanazzi P F |
| |
European Journal of Mineralogy 13 (2001) 497-505 |
|
High-pressure structural behaviour of heulandite |
|
Sample: P = 1.45 GPa |
|
_database_code_amcsd 0006867 |
|
17.481 17.625 7.345 90 116.73 90 C2/m |
|
atom x y z occ Uiso |
|
NaCS1 .1503 0 .675 .43 .043 |
|
KCS1 .1503 0 .675 .10 .043 |
|
CaCS1 .1503 0 .675 .1625 .043 |
|
BaCS1 .1503 0 .675 .0075 .043 |
|
SrCS1 .1503 0 .675 .2175 .043 |
|
CaCS2 .033 .5 .185 .5 .028 |
|
AlT1 .1818 .164 .101 .192 .014 |
|
SiT1 .1818 .164 .101 .808 .014 |
|
SiT2 .2071 .409 .490 .637 .019 |
|
AlT2 .2071 .409 .490 .363 .019 |
|
SiT3 .2072 .189 .716 .801 .012 |
|
AlT3 .2072 .189 .716 .199 .012 |
|
SiT4 .0606 .295 .403 .806 .018 |
|
AlT4 .0606 .295 .403 .194 .018 |
|
SiT5 0 .205 0 .666 .018 |
|
AlT5 0 .205 0 .334 .018 |
|
O1 .191 .5 .451 .04 |
|
O2 .229 .120 .607 .020 |
|
O3 .182 .144 .884 .031 |
|
O4 .248 .105 .264 .020 |
|
O5 0 .329 .5 .029 |
|
O6 .087 .146 .085 .027 |
|
O7 .127 .240 .550 .045 |
|
O8 .003 .261 .185 .029 |
|
O9 .207 .257 .170 .033 |
|
O10 .112 .367 .376 .036 |
|
Wat1 .223 .5 -.003 .04 |
|
Wat2 .079 0 .875 .08 |
|
Wat3 .078 .408 .948 .06 |
|
Wat4 0 .5 .5 .07 |
|
Wat5 0 .084 .5 .21 |
|
Wat6 .101 0 .321 .07 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Heulandite-Ca |
| |
Comodi P, Gatta G D, Zanazzi P F |
| |
European Journal of Mineralogy 13 (2001) 497-505 |
|
High-pressure structural behaviour of heulandite |
|
Sample: P = 3.4 GPa |
|
_database_code_amcsd 0006868 |
|
17.124 17.376 7.237 90 116.93 90 C2/m |
|
atom x y z occ Uiso |
|
NaCS1 .1431 0 .673 .43 .038 |
|
KCS1 .1431 0 .673 .10 .038 |
|
CaCS1 .1431 0 .673 .1625 .038 |
|
BaCS1 .1431 0 .673 .0075 .038 |
|
SrCS1 .1431 0 .673 .2175 .038 |
|
CaCS2 .027 .5 .158 .5 .09 |
|
AlT1 .183 .166 .103 .192 .013 |
|
SiT1 .183 .166 .103 .808 .013 |
|
SiT2 .2014 .415 .479 .637 .014 |
|
AlT2 .2014 .415 .479 .363 .014 |
|
SiT3 .2075 .189 .719 .801 .017 |
|
AlT3 .2075 .189 .719 .199 .017 |
|
SiT4 .0563 .293 .393 .806 .017 |
|
AlT4 .0563 .293 .393 .194 .017 |
|
SiT5 0 .199 0 .666 .019 |
|
AlT5 0 .199 0 .334 .019 |
|
O1 .168 .5 .407 .06 |
|
O2 .227 .117 .612 .041 |
|
O3 .179 .148 .887 .027 |
|
O4 .256 .101 .264 .027 |
|
O5 0 .338 .5 .05 |
|
O6 .088 .144 .096 .019 |
|
O7 .120 .239 .548 .048 |
|
O8 -.007 .248 .177 .031 |
|
O9 .209 .252 .175 .016 |
|
O10 .106 .359 .350 .033 |
|
Wat1 .229 .5 .005 .03 |
|
Wat2 .079 0 .884 .09 |
|
Wat3 .088 .407 .942 .09 |
|
Wat4 0 .5 .5 .09 |
|
Wat5 0 .093 .5 .08 |
|
Wat6 .104 0 .319 .05 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Heulandite-Ca |
| |
Comodi P, Gatta G D, Zanazzi P F |
| |
European Journal of Mineralogy 13 (2001) 497-505 |
|
High-pressure structural behaviour of heulandite |
|
Sample: P = .0001 GPa (after compression) |
|
_database_code_amcsd 0006869 |
|
17.774 17.824 7.438 90 116.38 90 C2/m |
|
atom x y z occ Uiso |
|
NaCS1 .1543 0 .6757 .43 .044 |
|
KCS1 .1543 0 .6757 .10 .044 |
|
CaCS1 .1543 0 .6757 .1625 .044 |
|
BaCS1 .1543 0 .6757 .0075 .044 |
|
SrCS1 .1543 0 .6757 .2175 .044 |
|
CaCS2 .0408 .5 .2003 .5 .028 |
|
AlT1 .1796 .1682 .0957 .192 .0142 |
|
SiT1 .1796 .1682 .0957 .808 .0142 |
|
SiT2 .2109 .4098 .4985 .637 .0143 |
|
AlT2 .2109 .4098 .4985 .363 .0143 |
|
SiT3 .2088 .1910 .7183 .801 .0138 |
|
AlT3 .2088 .1910 .7183 .199 .0138 |
|
SiT4 .0643 .2984 .4111 .806 .0145 |
|
AlT4 .0643 .2984 .4111 .194 .0145 |
|
SiT5 0 .2115 0 .666 .0165 |
|
AlT5 0 .2115 0 .334 .0165 |
|
O1 .1953 .5 .450 .028 |
|
O2 .2316 .1206 .6116 .029 |
|
O3 .1854 .1524 .8855 .029 |
|
O4 .2403 .1059 .2566 .027 |
|
O5 0 .3266 .5 .034 |
|
O6 .0833 .1558 .0626 .025 |
|
O7 .1271 .2348 .5542 .038 |
|
O8 .0094 .2658 .1863 .035 |
|
O9 .2099 .2532 .1756 .027 |
|
O10 .1151 .3726 .3975 .028 |
|
Wat1 .2223 .5 -.009 .048 |
|
Wat2 .0795 0 .875 .111 |
|
Wat3 .0769 .4172 .969 .062 |
|
Wat4 0 .5 .5 .074 |
|
Wat5 0 .0909 .5 .21 |
|
Wat6 .097 0 .291 .13 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Scolecite |
|
Comodi P, Gatta G D, Zanazzi P F |
| |
European Journal of Mineralogy 14 (2002) 567-574 |
|
High-pressure structural behaviour of scolecite |
|
Sample: P = .0001 GPa |
|
_database_code_amcsd 0006933 |
|
6.533 19.030 9.830 90 109.95 90 Cc |
|
atom x y z Uiso |
|
Ca .1613 .14323 .0521 .0132 |
|
Si1 .5 .37057 0 .0081 |
|
Si2 .2298 .33184 .2001 .0077 |
|
Si3 .5400 .08257 .3312 .0075 |
|
Al1 .9344 .46209 .0998 .0081 |
|
Al2 .3555 .21662 .4338 .0077 |
|
O1 .5420 .0315 .4608 .0136 |
|
O2 .4472 .0460 .1744 .0110 |
|
O3 .3836 .1513 .3156 .0124 |
|
O4 .1154 .1998 .4681 .0130 |
|
O5 .3535 .2994 .3582 .0105 |
|
O6 .0868 .2712 .0905 .0126 |
|
O7 .4143 .3587 .1345 .0139 |
|
O8 .0767 .3956 .2148 .0135 |
|
O9 .7894 .1101 .3565 .0128 |
|
O10 .6602 .4369 .0342 .0141 |
|
Wat1 .8908 .0803 .1083 .0316 |
|
Wat2 .9085 .3260 .4404 .0357 |
|
Wat3 .5782 .4454 .3742 .0259 |
|
|
| Download AMC data (View Text File)
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|
| |
|
Scolecite |
|
Comodi P, Gatta G D, Zanazzi P F |
| |
European Journal of Mineralogy 14 (2002) 567-574 |
|
High-pressure structural behaviour of scolecite |
|
Sample: P = 1.77 GPa |
|
_database_code_amcsd 0006934 |
|
6.471 18.804 9.723 90 109.79 90 Cc |
|
atom x y z Uiso |
|
Ca .163 .1423 .054 .012 |
|
Si1 .5 .3701 0 .004 |
|
Si2 .231 .3333 .207 .013 |
|
Si3 .541 .0835 .332 .004 |
|
Al1 .935 .4628 .101 .003 |
|
Al2 .361 .2185 .439 .013 |
|
O1 .548 .030 .459 .018 |
|
O2 .445 .046 .169 .020 |
|
O3 .387 .154 .318 .007 |
|
O4 .118 .201 .478 .009 |
|
O5 .363 .303 .365 .014 |
|
O6 .090 .271 .095 .013 |
|
O7 .414 .360 .136 .009 |
|
O8 .075 .397 .218 .009 |
|
O9 .793 .113 .352 .007 |
|
O10 .661 .437 .034 .009 |
|
Wat1 .899 .077 .112 .033 |
|
Wat2 .912 .325 .438 .034 |
|
Wat3 .587 .447 .371 .032 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Scolecite |
|
Comodi P, Gatta G D, Zanazzi P F |
| |
European Journal of Mineralogy 14 (2002) 567-574 |
|
High-pressure structural behaviour of scolecite |
|
Sample: P = 3.38 GPa |
|
_database_code_amcsd 0006935 |
|
6.430 18.631 9.363 90 109.60 90 Cc |
|
atom x y z Uiso |
|
Ca .163 .1414 .053 .010 |
|
Si1 .5 .3705 0 .006 |
|
Si2 .230 .3342 .208 .009 |
|
Si3 .544 .0839 .331 .004 |
|
Al1 .935 .4628 .101 .006 |
|
Al2 .360 .2189 .443 .009 |
|
O1 .561 .031 .467 .011 |
|
O2 .446 .048 .175 .018 |
|
O3 .386 .153 .319 .009 |
|
O4 .113 .201 .473 .009 |
|
O5 .369 .302 .371 .016 |
|
O6 .086 .273 .098 .007 |
|
O7 .413 .362 .137 .015 |
|
O8 .066 .398 .222 .006 |
|
O9 .793 .113 .352 .005 |
|
O10 .657 .434 .033 .005 |
|
Wat1 .899 .073 .109 .027 |
|
Wat2 .910 .323 .441 .030 |
|
Wat3 .594 .447 .370 .025 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Scolecite |
|
Comodi P, Gatta G D, Zanazzi P F |
| |
European Journal of Mineralogy 14 (2002) 567-574 |
|
High-pressure structural behaviour of scolecite |
|
Sample: P = .0001 GPa (after compression) |
|
Note: y-coordinate of O5 altered to match bond lengths |
|
_database_code_amcsd 0006936 |
|
6.542 18.842 9.863 90 109.89 90 Cc |
|
atom x y z Uiso |
|
Ca .1610 .14330 .0512 .0122 |
|
Si1 .5 .37076 0 .0072 |
|
Si2 .2292 .33187 .1996 .0070 |
|
Si3 .5395 .08247 .3307 .0066 |
|
Al1 .9339 .46211 .0991 .0075 |
|
Al2 .3549 .21648 .4334 .0067 |
|
O1 .5412 .0316 .4607 .0133 |
|
O2 .4477 .0455 .1738 .0109 |
|
O3 .383 .1516 .3154 .0117 |
|
O4 .1153 .1995 .4679 .0128 |
|
O5 .3529 .2993 .3579 .0091 |
|
O6 .0858 .2713 .0902 .0111 |
|
O7 .4147 .3586 .1350 .0135 |
|
O8 .0759 .3957 .2139 .0126 |
|
O9 .7900 .1095 .3570 .0118 |
|
O10 .6602 .4369 .0342 .0126 |
|
Wat1 .8906 .0807 .1075 .031 |
|
Wat2 .9077 .3259 .4393 .035 |
|
Wat3 .5785 .4449 .3743 .027 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Bikitaite |
|
Comodi P, Gatta G D, Zanazzi P F |
| |
European Journal of Mineralogy 15 (2003) 247-255 |
|
Effects of pressure on the structure of bikitaite |
|
P = 0.0001 GPa |
|
_database_code_amcsd 0006964 |
|
8.607 4.956 7.601 89.98 114.38 89.98 P1 |
|
atom x y z Uiso |
|
Li1 .314 .366 .153 .016 |
|
Li2 .703 .868 .880 .019 |
|
Si1 .1070 .8641 .0995 .0079 |
|
Si2 .1038 .8006 .5049 .0089 |
|
Si22 .8924 .2995 .4881 .0094 |
|
Si23 .6196 .3747 .0650 .0079 |
|
Al13 .3805 .8743 .9393 .0086 |
|
Al21 .9004 .3643 .9089 .0091 |
|
O11 .2644 .7400 .0614 .0121 |
|
O12 .0863 .1822 .0454 .0128 |
|
O13 .1580 .8280 .3279 .0184 |
|
O14 .0542 .4865 .5145 .0196 |
|
O15 .2606 .8916 .6949 .0182 |
|
O16 .4523 .1969 .0305 .0120 |
|
O17 .4100 .325 .4377 .0290 |
|
O21 .7311 .2426 .9592 .0117 |
|
O22 .9315 .7054 .9751 .0132 |
|
O23 .8408 .3284 .6648 .0214 |
|
O24 .9368 .9863 .4637 .0188 |
|
O25 .7321 .3933 .2968 .0176 |
|
O26 .5621 .6772 .9838 .0121 |
|
O27 .6008 .822 .5924 .031 |
|
H11 .352 .30 .48 .01 |
|
H12 .46 .19 .46 .04 |
|
H21 .69 .85 .53 .14 |
|
H22 .54 .72 .56 .04 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Bikitaite |
|
Comodi P, Gatta G D, Zanazzi P F |
| |
European Journal of Mineralogy 15 (2003) 247-255 |
|
Effects of pressure on the structure of bikitaite |
|
P = 3.2 GPa |
|
_database_code_amcsd 0006965 |
|
8.543 4.852 7.377 89.65 114.74 90.34 P1 |
|
atom x y z Uiso |
|
Li1 .297 .341 .167 .011 |
|
Li2 .677 .843 .833 .010 |
|
Si1 .104 .834 .105 .008 |
|
Si2 .1038 .8006 .5049 .012 |
|
Si22 .892 .296 .496 .011 |
|
Si23 .616 .368 .073 .009 |
|
Al13 .377 .867 .942 .010 |
|
Al21 .898 .334 .934 .009 |
|
O11 .259 .713 .056 .014 |
|
O12 .089 .165 .074 .013 |
|
O13 .157 .746 .327 .017 |
|
O14 .056 .514 .581 .011 |
|
O15 .263 .947 .703 .013 |
|
O16 .460 .178 .074 .011 |
|
Wat17 .414 .286 .473 .022 |
|
O21 .720 .217 .966 .015 |
|
O22 .923 .680 .967 .009 |
|
O23 .831 .249 .670 .009 |
|
O24 .935 .011 .420 .023 |
|
O25 .739 .433 .306 .012 |
|
O26 .543 .654 .952 .009 |
|
Wat27 .585 .779 .551 .031 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Bikitaite |
|
Comodi P, Gatta G D, Zanazzi P F |
| |
European Journal of Mineralogy 15 (2003) 247-255 |
|
Effects of pressure on the structure of bikitaite |
|
P = 0.0001 GPa after decompression |
|
_database_code_amcsd 0006966 |
|
8.605 4.957 7.606 89.93 114.40 89.85 P1 |
|
atom x y z Uiso |
|
Li1 .312 .363 .151 .022 |
|
Li2 .702 .866 .878 .022 |
|
Si1 .1072 .8644 .0990 .0093 |
|
Si2 .1038 .8006 .5049 .0099 |
|
Si22 .8925 .2991 .4880 .0101 |
|
Si23 .6197 .3747 .0648 .0084 |
|
Al13 .3808 .8745 .9391 .0084 |
|
Al21 .9003 .3647 .9086 .0095 |
|
O11 .2643 .7405 .0616 .0133 |
|
O12 .0864 .1824 .0456 .0132 |
|
O13 .1599 .8286 .3287 .0196 |
|
O14 .0553 .4858 .5144 .0212 |
|
O15 .2612 .8924 .6956 .0196 |
|
O16 .4524 .1965 .0311 .0127 |
|
O17 .4089 .325 .4391 .031 |
|
O21 .7316 .2447 .9588 .0122 |
|
O22 .9313 .7050 .9758 .0144 |
|
O23 .8422 .3278 .6656 .0208 |
|
O24 .9370 .9879 .4644 .0202 |
|
O25 .7317 .3925 .2968 .0187 |
|
O26 .5617 .6785 .9847 .0129 |
|
O27 .6010 .822 .5921 .032 |
|
H11 .33 .34 .48 .04 |
|
H12 .45 .23 .45 .01 |
|
H21 .68 .80 .56 .13 |
|
H22 .56 .65 .74 .08 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Prehnite |
|
Detrie T A, Ross N L, Angel R J, Gatta G D |
| |
European Journal of Mineralogy 21 (2009) 561-570 |
|
Equation of state and structure of prehnite to 9.8 GPa |
|
Locality: N'Chwaning II mine, Kuruman, South Africa |
|
Note: P = 0.0001 GPa |
|
_database_code_amcsd 0007288 |
|
4.6248 5.4825 18.475 90 90 90 Pncm |
|
atom x y z occ Uiso |
|
Ca 0 .5 .0986 .013 |
|
Al 0 0 0 .008 |
|
SiT1 .5 0 .1201 .007 |
|
AlT2 .1918 .75 .25 .5 .006 |
|
SiT2 .1918 .75 .25 .5 .006 |
|
O1 -.7514 .1323 .0708 .008 |
|
O2 -.3688 .2148 .1714 .011 |
|
O3 0 .5 .227 .018 |
|
OH -.2060 .2985 0 .009 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Prehnite |
|
Detrie T A, Ross N L, Angel R J, Gatta G D |
| |
European Journal of Mineralogy 21 (2009) 561-570 |
|
Equation of state and structure of prehnite to 9.8 GPa |
|
Locality: N'Chwaning II mine, Kuruman, South Africa |
|
Note: P = 1.952 GPa |
|
_database_code_amcsd 0007289 |
|
4.5905 5.4508 18.3970 90 90 90 Pncm |
|
atom x y z occ Uiso |
|
Ca 0 .5 .0996 .013 |
|
Al 0 0 0 .008 |
|
SiT1 .5 0 .1192 .006 |
|
AlT2 .1933 .75 .25 .5 .006 |
|
SiT2 .1933 .75 .25 .5 .006 |
|
O1 -.7506 .1348 .0717 .011 |
|
O2 -.3709 .2160 .1717 .012 |
|
O3 0 .5 .2302 .019 |
|
OH -.2081 .3028 0 .009 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Prehnite |
|
Detrie T A, Ross N L, Angel R J, Gatta G D |
| |
European Journal of Mineralogy 21 (2009) 561-570 |
|
Equation of state and structure of prehnite to 9.8 GPa |
|
Locality: N'Chwaning II mine, Kuruman, South Africa |
|
Note: P = 4.279 GPa |
|
_database_code_amcsd 0007290 |
|
4.5539 5.4148 18.317 90 90 90 Pncm |
|
atom x y z occ Uiso |
|
Ca 0 .5 .0996 .013 |
|
Al 0 0 0 .007 |
|
SiT1 .5 0 .1192 .007 |
|
AlT2 .1934 .75 .25 .5 .006 |
|
SiT2 .1934 .75 .25 .5 .006 |
|
O1 -.7506 .1348 .0717 .011 |
|
O2 -.3709 .2160 .1717 .011 |
|
O3 0 .5 .2302 .018 |
|
OH -.2081 .3028 0 .009 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Prehnite |
|
Detrie T A, Ross N L, Angel R J, Gatta G D |
| |
European Journal of Mineralogy 21 (2009) 561-570 |
|
Equation of state and structure of prehnite to 9.8 GPa |
|
Locality: N'Chwaning II mine, Kuruman, South Africa |
|
Note: P = 5.111 GPa |
|
_database_code_amcsd 0007291 |
|
4.5414 5.4023 18.2913 90 90 90 Pncm |
|
atom x y z occ Uiso |
|
Ca 0 .5 .0996 .012 |
|
Al 0 0 0 .008 |
|
SiT1 .5 0 .1187 .006 |
|
AlT2 .1963 .75 .25 .5 .005 |
|
SiT2 .1963 .75 .25 .5 .005 |
|
O1 -.7537 .1355 .0712 .010 |
|
O2 -.3732 .2192 .1718 .012 |
|
O3 0 .5 .232 .019 |
|
OH -.214 .3045 0 .009 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Prehnite |
|
Detrie T A, Ross N L, Angel R J, Gatta G D |
| |
European Journal of Mineralogy 21 (2009) 561-570 |
|
Equation of state and structure of prehnite to 9.8 GPa |
|
Locality: N'Chwaning II mine, Kuruman, South Africa |
|
Note: P = 6.408 GPa |
|
_database_code_amcsd 0007292 |
|
4.5236 5.3828 18.2482 90 90 90 Pncm |
|
atom x y z occ Uiso |
|
Ca 0 .5 .0998 .012 |
|
Al 0 0 0 .009 |
|
SiT1 .5 0 .1188 .006 |
|
AlT2 .1974 .75 .25 .5 .05 |
|
SiT2 .1974 .75 .25 .5 .05 |
|
O1 -.7546 .1355 .0730 .009 |
|
O2 -.3738 .2199 .1704 .012 |
|
O3 0 .5 .233 .020 |
|
OH -.215 .3045 0 .010 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Prehnite |
|
Detrie T A, Ross N L, Angel R J, Gatta G D |
| |
European Journal of Mineralogy 21 (2009) 561-570 |
|
Equation of state and structure of prehnite to 9.8 GPa |
|
Locality: N'Chwaning II mine, Kuruman, South Africa |
|
Note: P = 7.818 GPa |
|
_database_code_amcsd 0007293 |
|
4.5058 5.3618 18.208 90 90 90 Pncm |
|
atom x y z occ Uiso |
|
Ca 0 .5 .0995 .014 |
|
Al 0 0 0 .006 |
|
SiT1 .5 0 .1197 .010 |
|
AlT2 .1965 .75 .25 .5 .008 |
|
SiT2 .1965 .75 .25 .5 .008 |
|
O1 -.757 .1346 .0724 .012 |
|
O2 -.379 .223 .1693 .015 |
|
O3 0 .5 .224 .025 |
|
OH -.217 .307 0 .010 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Prehnite |
|
Detrie T A, Ross N L, Angel R J, Gatta G D |
| |
European Journal of Mineralogy 21 (2009) 561-570 |
|
Equation of state and structure of prehnite to 9.8 GPa |
|
Locality: N'Chwaning II mine, Kuruman, South Africa |
|
Note: P = 8.207 GPa |
|
_database_code_amcsd 0007294 |
|
4.5008 5.356 18.196 90 90 90 Pncm |
|
atom x y z occ Uiso |
|
Ca 0 .5 .1002 .015 |
|
Al 0 0 0 .010 |
|
SiT1 .5 0 .1200 .011 |
|
AlT2 .2004 .75 .25 .5 .009 |
|
SiT2 .2004 .75 .25 .5 .009 |
|
O1 -.7551 .1351 .0716 .007 |
|
O2 -.377 .227 .1683 .021 |
|
O3 0 .5 .219 .027 |
|
OH -.217 .304 0 .006 |
|
|
| Download AMC data (View Text File)
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Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Prehnite |
|
Detrie T A, Ross N L, Angel R J, Gatta G D |
| |
European Journal of Mineralogy 21 (2009) 561-570 |
|
Equation of state and structure of prehnite to 9.8 GPa |
|
Locality: N'Chwaning II mine, Kuruman, South Africa |
|
Note: P = 9.03 GPa |
|
_database_code_amcsd 0007295 |
|
4.4904 5.342 18.174 90 90 90 Pncm |
|
atom x y z occ Uiso |
|
Ca 0 .5 .0998 .011 |
|
Al 0 0 0 .008 |
|
SiT1 .5 0 .1193 .009 |
|
AlT2 .2004 .75 .25 .5 .007 |
|
SiT2 .2004 .75 .25 .5 .007 |
|
O1 -.7562 .1341 .0713 .011 |
|
O2 -.3783 .224 .1692 .017 |
|
O3 0 .5 .230 .038 |
|
OH -.217 .307 0 .006 |
|
|
| Download AMC data (View Text File)
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Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Prehnite |
|
Detrie T A, Ross N L, Angel R J, Gatta G D |
| |
European Journal of Mineralogy 21 (2009) 561-570 |
|
Equation of state and structure of prehnite to 9.8 GPa |
|
Locality: N'Chwaning II mine, Kuruman, South Africa |
|
Note: P = 9.345 GPa |
|
_database_code_amcsd 0007296 |
|
4.4868 5.335 18.168 90 90 90 Pncm |
|
atom x y z occ Uiso |
|
Ca 0 .5 .1006 .013 |
|
Al 0 0 0 .007 |
|
SiT1 .5 0 .1186 .007 |
|
AlT2 .2000 .75 .25 .5 .006 |
|
SiT2 .2000 .75 .25 .5 .006 |
|
O1 -.7534 .1359 .0727 .012 |
|
O2 -.3766 .2224 .1718 .011 |
|
O3 0 .5 .228 .044 |
|
OH -.217 .306 0 .010 |
|
|
| Download AMC data (View Text File)
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Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Prehnite |
|
Detrie T A, Ross N L, Angel R J, Gatta G D |
| |
European Journal of Mineralogy 21 (2009) 561-570 |
|
Equation of state and structure of prehnite to 9.8 GPa |
|
Locality: N'Chwaning II mine, Kuruman, South Africa |
|
Note: P = 9.75 GPa |
|
_database_code_amcsd 0007297 |
|
4.482 5.3201 18.161 90 90 90 Pncm |
|
atom x y z occ Uiso |
|
Ca 0 .5 .1005 .010 |
|
Al 0 0 0 .011 |
|
SiT1 .5 0 .1199 .008 |
|
AlT2 .1981 .75 .25 .5 .007 |
|
SiT2 .1981 .75 .25 .5 .007 |
|
O1 -.757 .1362 .0722 .009 |
|
O2 -.375 .223 .1699 .014 |
|
O3 0 .5 .230 .053 |
|
OH -.218 .309 0 .005 |
|
|
| Download AMC data (View Text File)
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Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
CoMgSiO4 |
| |
Rinaldi R, Gatta G D, Artioli G, Knight K S, Geiger C A |
| |
Physics and Chemistry of Minerals 32 (2005) 655-664 |
|
Crystal chemistry, cation ordering and thermoelastic |
|
behavior of CoMgSiO4 olivine at high temperature |
|
as studied by in situ neutron powder diffraction |
|
Sample: T = 20 C |
|
_database_code_amcsd 0009012 |
|
4.77572 10.27159 6.00235 90 90 90 Pbnm |
|
atom x y z occ Uiso |
|
Co1 0 0 0 .698 .00278 |
|
Mg1 0 0 0 .302 .00278 |
|
Co2 .9912 .27708 .25 .302 .00507 |
|
Mg2 .9912 .27708 .25 .698 .00507 |
|
Si .42513 .09485 .25 .00385 |
|
O1 .76762 .09247 .25 .00556 |
|
O2 .21814 .44846 .25 .00542 |
|
O3 .27961 .16408 .03348 .00595 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
CoMgSiO4 |
| |
Rinaldi R, Gatta G D, Artioli G, Knight K S, Geiger C A |
| |
Physics and Chemistry of Minerals 32 (2005) 655-664 |
|
Crystal chemistry, cation ordering and thermoelastic |
|
behavior of CoMgSiO4 olivine at high temperature |
|
as studied by in situ neutron powder diffraction |
|
Sample: T = 300 C |
|
_database_code_amcsd 0009013 |
|
4.78873 10.30879 6.02484 90 90 90 Pbnm |
|
atom x y z occ Uiso |
|
Co1 0 0 0 .684 .00868 |
|
Mg1 0 0 0 .316 .00868 |
|
Co2 .9899 .27732 .25 .316 .00886 |
|
Mg2 .9899 .27732 .25 .684 .00886 |
|
Si .4256 .09517 .25 .00635 |
|
O1 .7667 .09342 .25 .01082 |
|
O2 .2163 .44893 .25 .01067 |
|
O3 .27897 .16389 .03391 .01111 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
CoMgSiO4 |
| |
Rinaldi R, Gatta G D, Artioli G, Knight K S, Geiger C A |
| |
Physics and Chemistry of Minerals 32 (2005) 655-664 |
|
Crystal chemistry, cation ordering and thermoelastic |
|
behavior of CoMgSiO4 olivine at high temperature |
|
as studied by in situ neutron powder diffraction |
|
Sample: T = 600 C |
|
_database_code_amcsd 0009014 |
|
4.80159 10.34656 6.04592 90 90 90 Pbnm |
|
atom x y z occ Uiso |
|
Co1 0 0 0 .690 .01287 |
|
Mg1 0 0 0 .310 .01287 |
|
Co2 .9880 .27787 .25 .310 .01358 |
|
Mg2 .9880 .27787 .25 .690 .01358 |
|
Si .4257 .09582 .25 .01001 |
|
O1 .7656 .09386 .25 .01497 |
|
O2 .2173 .44962 .25 .01623 |
|
O3 .27975 .16435 .03417 .01580 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
CoMgSiO4 |
| |
Rinaldi R, Gatta G D, Artioli G, Knight K S, Geiger C A |
| |
Physics and Chemistry of Minerals 32 (2005) 655-664 |
|
Crystal chemistry, cation ordering and thermoelastic |
|
behavior of CoMgSiO4 olivine at high temperature |
|
as studied by in situ neutron powder diffraction |
|
Sample: T = 800 C |
|
_database_code_amcsd 0009015 |
|
4.81065 10.37135 6.06168 90 90 90 Pbnm |
|
atom x y z occ Uiso |
|
Co1 0 0 0 .694 .01308 |
|
Mg1 0 0 0 .306 .01308 |
|
Co2 .9874 .28007 .25 .306 .01814 |
|
Mg2 .9874 .28007 .25 .694 .01814 |
|
Si .4250 .09449 .25 .01201 |
|
O1 .7643 .09452 .25 .01703 |
|
O2 .2178 .44985 .25 .01979 |
|
O3 .28001 .16484 .03481 .02008 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
CoMgSiO4 |
| |
Rinaldi R, Gatta G D, Artioli G, Knight K S, Geiger C A |
| |
Physics and Chemistry of Minerals 32 (2005) 655-664 |
|
Crystal chemistry, cation ordering and thermoelastic |
|
behavior of CoMgSiO4 olivine at high temperature |
|
as studied by in situ neutron powder diffraction |
|
Sample: T = 1000 C |
|
_database_code_amcsd 0009016 |
|
4.82045 10.39863 6.07821 90 90 90 Pbnm |
|
atom x y z occ Uiso |
|
Co1 0 0 0 .659 .01773 |
|
Mg1 0 0 0 .341 .01773 |
|
Co2 .9875 .27961 .25 .341 .02268 |
|
Mg2 .9875 .27961 .25 .659 .02268 |
|
Si .4249 .09516 .25 .01518 |
|
O1 .7640 .09441 .25 .02242 |
|
O2 .2171 .45040 .25 .02325 |
|
O3 .2801 .16480 .03503 .02233 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Topaz |
|
Gatta G D, Nestola F, Ballaran T B |
| |
Physics and Chemistry of Minerals 33 (2006) 235-242 |
|
Elastic behaviour and structural evolution |
|
of topaz at high pressure |
|
Locality: Ouro Preto, Minas Gerias, Brazil |
|
Sample: P = .0001 GPa |
|
_database_code_amcsd 0009026 |
|
4.6627 8.8343 8.3867 90 90 90 Pbnm |
|
atom x y z Uiso |
|
Al .9047 .1309 .0817 .0053 |
|
Si .4005 .9409 .25 .0044 |
|
O1 .7963 .5321 .25 .0057 |
|
O2 .4531 .7559 .25 .0035 |
|
O3 .7904 .0108 .9069 .0064 |
|
FO .9006 .7533 .0599 .0117 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Topaz |
|
Gatta G D, Nestola F, Ballaran T B |
| |
Physics and Chemistry of Minerals 33 (2006) 235-242 |
|
Elastic behaviour and structural evolution |
|
of topaz at high pressure |
|
Locality: Ouro Preto, Minas Gerias, Brazil |
|
Sample: P = 3.14 GPa |
|
_database_code_amcsd 0009027 |
|
4.6325 8.7938 8.3254 90 90 90 Pbnm |
|
atom x y z Uiso |
|
Al .9047 .1307 .0816 .0053 |
|
Si .4009 .9407 .25 .0041 |
|
O1 .7919 .5295 .25 .0044 |
|
O2 .4471 .7547 .25 .0057 |
|
O3 .7876 .0101 .9080 .0053 |
|
FO .9021 .7529 .0625 .0129 |
|
|
| Download AMC data (View Text File)
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Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Topaz |
|
Gatta G D, Nestola F, Ballaran T B |
| |
Physics and Chemistry of Minerals 33 (2006) 235-242 |
|
Elastic behaviour and structural evolution |
|
of topaz at high pressure |
|
Locality: Ouro Preto, Minas Gerias, Brazil |
|
Sample: P = 5.79 GPa |
|
_database_code_amcsd 0009028 |
|
4.6071 8.7614 8.2765 90 90 90 Pbnm |
|
atom x y z Uiso |
|
Al .9064 .1309 .0811 .0055 |
|
Si .4023 .9404 .25 .0047 |
|
O1 .7884 .5295 .25 .0046 |
|
O2 .4482 .7555 .25 .0047 |
|
O3 .7856 .0094 .9092 .0059 |
|
FO .9046 .7531 .0637 .0110 |
|
|
| Download AMC data (View Text File)
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Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Topaz |
|
Gatta G D, Nestola F, Ballaran T B |
| |
Physics and Chemistry of Minerals 33 (2006) 235-242 |
|
Elastic behaviour and structural evolution |
|
of topaz at high pressure |
|
Locality: Ouro Preto, Minas Gerias, Brazil |
|
Sample: P = 8.39 GPa |
|
_database_code_amcsd 0009029 |
|
4.5841 8.7308 8.2316 90 90 90 Pbnm |
|
atom x y z Uiso |
|
Al .9069 .1313 .0807 .0041 |
|
Si .4016 .9413 .25 .0041 |
|
O1 .7882 .5276 .25 .0037 |
|
O2 .4490 .7546 .25 .0037 |
|
O3 .7845 .0086 .9094 .0037 |
|
FO .9075 .7531 .0653 .0112 |
|
|
| Download AMC data (View Text File)
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Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Enstatite |
|
Gatta G D, Rinaldi R, Knight K S, Molin G, Artioli G |
| |
Physics and Chemistry of Minerals 34 (2007) 185-200 |
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High temperature structural and thermoelastic behaviour of mantle |
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orthopyroxene: an in situ neutron powder diffraction study |
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Sample: T = 20 C |
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_database_code_amcsd 0009057 |
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18.2429 8.8171 5.1894 90 90 90 Pbca |
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atom x y z occ Uiso |
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MgM1 .3780 .6514 .8714 .967 .00695 |
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FeM1 .3780 .6514 .8714 .023 .00695 |
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MgM2 .3754 .4879 .3508 .853 .01089 |
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FeM2 .3754 .4879 .3508 .127 .01089 |
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SiA .2700 .3468 .0527 .00153 |
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SiB .4724 .3370 .7975 .97 .00153 |
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AlB .4724 .3370 .7975 .03 .00153 |
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O1A .1840 .3305 .0362 .00218 |
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O1B .5618 .3462 .7963 .00218 |
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O2A .3092 .5042 .0396 .00218 |
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O2B .4318 .4895 .6888 .00218 |
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O3A .3036 .2281 -.1686 .00218 |
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O3B .4478 .1967 .6015 .00218 |
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| 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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Enstatite |
|
Gatta G D, Rinaldi R, Knight K S, Molin G, Artioli G |
| |
Physics and Chemistry of Minerals 34 (2007) 185-200 |
|
High temperature structural and thermoelastic behaviour of mantle |
|
orthopyroxene: an in situ neutron powder diffraction study |
|
Sample: T = 1,200 C |
|
_database_code_amcsd 0009058 |
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18.4588 8.9638 5.2848 90 90 90 Pbca |
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atom x y z occ Uiso |
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MgM1 .3814 .6504 .8953 .919 .04519 |
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FeM1 .3814 .6504 .8953 .071 .04519 |
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MgM2 .3723 .4848 .3715 .901 .05034 |
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FeM2 .3723 .4848 .3715 .079 .05034 |
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SiA .2710 .3464 .0655 .01735 |
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SiB .4757 .3423 .7714 .97 .01735 |
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AlB .4757 .3423 .7714 .03 .01735 |
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O1A .1854 .3383 .0582 .01959 |
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O1B .5632 .3427 .7823 .01959 |
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O2A .3113 .5029 .0474 .01959 |
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O2B .4324 .4964 .7068 .01959 |
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O3A .3027 .2368 -.1691 .01959 |
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O3B .4503 .2093 .5739 .01959 |
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|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Enstatite |
|
Gatta G D, Rinaldi R, Knight K S, Molin G, Artioli G |
| |
Physics and Chemistry of Minerals 34 (2007) 185-200 |
|
High temperature structural and thermoelastic behaviour of mantle |
|
orthopyroxene: an in situ neutron powder diffraction study |
|
Sample: T = 1,175 C |
|
_database_code_amcsd 0009059 |
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18.4517 8.9612 5.2797 90 90 90 Pbca |
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atom x y z occ Uiso |
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MgM1 .3814 .6514 .8937 .928 .04322 |
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FeM1 .3814 .6514 .8937 .062 .04322 |
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MgM2 .3729 .4850 .3692 .892 .04855 |
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FeM2 .3729 .4850 .3692 .088 .04855 |
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SiA .2712 .3464 .0647 .01682 |
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SiB .4756 .3417 .7733 .97 .01682 |
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AlB .4756 .3417 .7733 .03 .01682 |
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O1A .1856 .3390 .0562 .01900 |
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O1B .5629 .3435 .7843 .01900 |
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O2A .3119 .5031 .0477 .01900 |
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O2B .4321 .4956 .7053 .01900 |
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O3A .3028 .2363 -.1702 .01900 |
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O3B .4503 .2082 .5758 .01900 |
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|
| 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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| |
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