|
Brucite |
 |
Mookherjee M, Stixrude L |
 |
American Mineralogist 91 (2006) 127-134 |
|
High-pressure proton disorder in brucite |
|
Locality: hypothetical structure calculated with DFT |
|
Sample: P = .3 GPa |
|
Note: cell adjusted to match Figure 2 |
|
_database_code_amcsd 0003999 |
|
5.5407 5.5407 4.8435 90 90 120 P-3 |
|
atom x y z |
|
Mg1 0 0 0 |
|
Mg2 1/3 2/3 .0109 |
|
O .3321 .3346 .2200 |
|
H .3165 .3493 .4220 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Brucite |
|
Mookherjee M, Stixrude L |
|
American Mineralogist 91 (2006) 127-134 |
|
High-pressure proton disorder in brucite |
|
Locality: hypothetical structure calculated with DFT |
|
Sample: P = 8.4 GPa |
|
Note: cell adjusted to match Figure 2 |
|
_database_code_amcsd 0004000 |
|
5.3498 5.3498 4.4014 90 90 120 P-3 |
|
atom x y z |
|
Mg1 0 0 0 |
|
Mg2 1/3 2/3 .0157 |
|
O .3317 .3362 .2396 |
|
H .3000 .3628 .4525 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Brucite |
|
Mookherjee M, Stixrude L |
|
American Mineralogist 91 (2006) 127-134 |
|
High-pressure proton disorder in brucite |
|
Locality: hypothetical structure calculated with DFT |
|
Sample: P = 119.1 GPa |
|
Note: cell adjusted to match Figure 2 |
|
_database_code_amcsd 0004001 |
|
4.5804 4.5804 4.8435 90 90 120 P-3 |
|
atom x y z |
|
Mg1 0 0 0 |
|
Mg2 1/3 2/3 .0151 |
|
O .3307 .3375 .2746 |
|
H .2146 .3777 .4811 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Phengite |
| |
Mookherjee M, Redfern S A T, Zhang M |
| |
European Journal of Mineralogy 13 (2001) 545-555 |
|
Thermal response of structure and hydroxyl ion of |
|
phengite-2M_1: an in situ neutron diffraction and FTIR study |
|
Sample: T = 20 degrees C |
|
_database_code_amcsd 0006872 |
|
5.2173 9.0493 19.989 90 95.734 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) |
|
K 0 .087 .25 .475 .022 |
|
Na 0 .087 .25 .025 .022 |
|
Al .242 .0834 .0009 .76 .005 |
|
Mg .242 .0834 .0009 .10 .005 |
|
Fe .242 .0934 .0009 .14 .005 |
|
SiT1 .462 .925 .1350 .81 .015 |
|
AlT1 .462 .925 .1350 .19 .015 |
|
SiT2 .452 .260 .1377 .81 .006 |
|
AlT2 .452 .260 .1377 .19 .006 |
|
O1 .457 .9398 .0513 .013 |
|
O2 .394 .2536 .0521 .011 |
|
O3 .454 .5620 .0520 .98 .012 |
|
F3 .454 .5620 .0520 .02 .012 |
|
O4 .429 .0955 .1688 .019 |
|
O5 .231 .8205 .1591 .028 |
|
O6 .248 .3644 .1693 .016 |
|
H1 .350 .656 .052 .98 .061 .047 .043 .048 .053 .035 |
|
|
| Download AMC data (View Text File)
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Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Phengite |
| |
Mookherjee M, Redfern S A T, Zhang M |
| |
European Journal of Mineralogy 13 (2001) 545-555 |
|
Thermal response of structure and hydroxyl ion of phengite-2M_1: |
|
an in situ neutron diffraction and FTIR study |
|
Sample: T = 100 degrees C |
|
_database_code_amcsd 0006873 |
|
5.2196 9.0550 20.010 90 95.746 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) |
|
K 0 .097 .25 .475 .024 |
|
Na 0 .097 .25 .025 .024 |
|
Al .236 .0814 -.0017 .76 .011 |
|
Mg .236 .0814 -.0017 .10 .011 |
|
Fe .236 .0814 -.0017 .14 .011 |
|
SiT1 .459 .921 .1347 .81 .027 |
|
AlT1 .459 .921 .1347 .19 .027 |
|
SiT2 .453 .261 .1362 .81 .007 |
|
AlT2 .453 .261 .1362 .19 .007 |
|
O1 .455 .9425 .0522 .013 |
|
O2 .394 .2559 .0542 .008 |
|
O3 .459 .5610 .0509 .98 .014 |
|
F3 .459 .5610 .0509 .02 .014 |
|
O4 .436 .0957 .1687 .015 |
|
O5 .237 .8209 .1594 .028 |
|
O6 .246 .3601 .1704 .012 |
|
H1 .342 .647 .056 .98 .081 .047 .086 .047 .044 .003 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Phengite |
| |
Mookherjee M, Redfern S A T, Zhang M |
| |
European Journal of Mineralogy 13 (2001) 545-555 |
|
Thermal response of structure and hydroxyl ion of phengite-2M_1: |
|
an in situ neutron diffraction and FTIR study |
|
Sample: T = 200 degrees C |
|
_database_code_amcsd 0006874 |
|
5.2230 9.0618 20.044 90 95.738 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) |
|
K 0 .095 .25 .475 .029 |
|
Na 0 .095 .25 .025 .029 |
|
Al .236 .0811 -.0014 .76 .014 |
|
Mg .236 .0811 -.0014 .10 .014 |
|
Fe .236 .0811 -.0014 .14 .014 |
|
SiT1 .458 .920 .1335 .81 .032 |
|
AlT1 .458 .920 .1335 .19 .032 |
|
SiT2 .454 .261 .1363 .81 .007 |
|
AlT2 .454 .261 .1363 .19 .007 |
|
O1 .455 .9420 .0523 .015 |
|
O2 .394 .2572 .0541 .009 |
|
O3 .462 .5605 .0507 .98 .015 |
|
F3 .462 .5605 .0507 .02 .015 |
|
O4 .437 .0960 .1682 .017 |
|
O5 .231 .8227 .1593 .030 |
|
O6 .246 .3587 .1703 .013 |
|
H1 .339 .647 .057 .98 .083 .060 .084 .058 .046 -.002 |
|
|
| Download AMC data (View Text File)
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Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Phengite |
| |
Mookherjee M, Redfern S A T, Zhang M |
| |
European Journal of Mineralogy 13 (2001) 545-555 |
|
Thermal response of structure and hydroxyl ion of phengite-2M_1: |
|
an in situ neutron diffraction and FTIR study |
|
Sample: T1 = 300 degrees C |
|
_database_code_amcsd 0006875 |
|
5.2276 9.0701 20.083 90 95.726 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) |
|
K 0 .097 .25 .475 .038 |
|
Na 0 .097 .25 .025 .038 |
|
Al .235 .0808 -.0010 .76 .016 |
|
Mg .235 .0808 -.0010 .10 .016 |
|
Fe .235 .0808 -.0010 .14 .016 |
|
SiT1 .457 .922 .1327 .81 .029 |
|
AlT1 .457 .922 .1327 .19 .029 |
|
SiT2 .453 .262 .1362 .81 .005 |
|
AlT2 .453 .262 .1362 .19 .005 |
|
O1 .458 .9434 .0532 .022 |
|
O2 .395 .2566 .0545 .013 |
|
O3 .460 .5609 .0511 .98 .022 |
|
F3 .460 .5609 .0511 .02 .022 |
|
O4 .439 .0960 .1677 .021 |
|
O5 .230 .8252 .1588 .032 |
|
O6 .246 .3578 .1714 .020 |
|
H1 .338 .646 .057 .98 .104 .043 .071 .057 .027 .001 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Phengite |
| |
Mookherjee M, Redfern S A T, Zhang M |
| |
European Journal of Mineralogy 13 (2001) 545-555 |
|
Thermal response of structure and hydroxyl ion of phengite-2M_1: |
|
an in situ neutron diffraction and FTIR study |
|
Sample: T2 = 300 degrees C |
|
_database_code_amcsd 0006876 |
|
5.2279 9.0745 20.096 90 95.727 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) |
|
K 0 .098 .25 .475 .044 |
|
Na 0 .098 .25 .025 .044 |
|
Al .236 .0807 -.0012 .76 .018 |
|
Mg .236 .0807 -.0012 .10 .018 |
|
Fe .236 .0807 -.0012 .14 .018 |
|
SiT1 .457 .924 .1328 .81 .034 |
|
AlT1 .457 .924 .1328 .19 .034 |
|
SiT2 .452 .263 .1355 .81 .008 |
|
AlT2 .452 .263 .1355 .19 .008 |
|
O1 .458 .9430 .0521 .019 |
|
O2 .394 .2555 .0548 .016 |
|
O3 .459 .5607 .0507 .98 .026 |
|
F3 .459 .5607 .0507 .02 .026 |
|
O4 .442 .0958 .1686 .025 |
|
O5 .231 .8243 .1579 .033 |
|
O6 .243 .3574 .1711 .020 |
|
H1 .343 .643 .058 .98 .109 .052 .100 .060 .011 .002 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Phengite |
| |
Mookherjee M, Redfern S A T, Zhang M |
| |
European Journal of Mineralogy 13 (2001) 545-555 |
|
Thermal response of structure and hydroxyl ion of phengite-2M_1: |
|
an in situ neutron diffraction and FTIR study |
|
Sample: T1 = 400 degrees C |
|
_database_code_amcsd 0006877 |
|
5.2321 9.0784 20.125 90 95.715 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) |
|
K 0 .096 .25 .475 .048 |
|
Na 0 .096 .25 .025 .048 |
|
Al .233 .0795 -.0008 .76 .017 |
|
Mg .233 .0795 -.0008 .10 .017 |
|
Fe .233 .0795 -.0008 .14 .017 |
|
SiT1 .456 .921 .1332 .81 .032 |
|
AlT1 .456 .921 .1332 .19 .032 |
|
SiT2 .451 .263 .1346 .81 .008 |
|
AlT2 .451 .263 .1346 .19 .008 |
|
O1 .458 .9438 .0524 .023 |
|
O2 .395 .2571 .0543 .015 |
|
O3 .459 .5607 .0507 .98 .026 |
|
F3 .459 .5607 .0507 .02 .026 |
|
O4 .441 .0964 .1678 .026 |
|
O5 .227 .8269 .1582 .031 |
|
O6 .243 .3566 .1718 .023 |
|
H1 .339 .644 .057 .98 .124 .052 .115 .068 .058 .016 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Phengite |
| |
Mookherjee M, Redfern S A T, Zhang M |
| |
European Journal of Mineralogy 13 (2001) 545-555 |
|
Thermal response of structure and hydroxyl ion of phengite-2M_1: |
|
an in situ neutron diffraction and FTIR study |
|
Sample: T2 = 400 degrees C |
|
_database_code_amcsd 0006878 |
|
5.2324 9.0787 20.129 90 95.718 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) |
|
K 0 .098 .25 .475 .042 |
|
Na 0 .098 .25 .025 .042 |
|
Al .236 .0822 -.0012 .76 .016 |
|
Mg .236 .0822 -.0012 .10 .016 |
|
Fe .236 .0822 -.0012 .14 .016 |
|
SiT1 .455 .922 .1321 .81 .032 |
|
AlT1 .455 .922 .1321 .19 .032 |
|
SiT2 .452 .264 .1353 .81 .009 |
|
AlT2 .452 .264 .1353 .19 .009 |
|
O1 .460 .9435 .0520 .021 |
|
O2 .395 .2574 .0542 .014 |
|
O3 .457 .5608 .0501 .98 .018 |
|
F3 .457 .5608 .0501 .02 .018 |
|
O4 .439 .0968 .1676 .026 |
|
O5 .226 .8264 .1583 .031 |
|
O6 .243 .3567 .1718 .021 |
|
H1 .338 .644 .059 .98 .149 .058 .136 .077 .083 .008 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Phengite |
| |
Mookherjee M, Redfern S A T, Zhang M |
| |
European Journal of Mineralogy 13 (2001) 545-555 |
|
Thermal response of structure and hydroxyl ion of phengite-2M_1: |
|
an in situ neutron diffraction and FTIR study |
|
Sample: T1 = 500 degrees C |
|
_database_code_amcsd 0006879 |
|
5.2360 9.0862 20.169 90 95.707 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) |
|
K 0 .095 .25 .475 .052 |
|
Na 0 .095 .25 .025 .052 |
|
Al .234 .0797 -.0007 .76 .018 |
|
Mg .234 .0797 -.0007 .10 .018 |
|
Fe .234 .0797 -.0007 .14 .018 |
|
SiT1 .456 .920 .1330 .81 .034 |
|
AlT1 .456 .920 .1330 .19 .034 |
|
SiT2 .451 .264 .1342 .81 .008 |
|
AlT2 .451 .264 .1342 .19 .008 |
|
O1 .458 .9439 .0521 .028 |
|
O2 .395 .257 .0544 .016 |
|
O3 .460 .5617 .0510 .98 .026 |
|
F3 .460 .5617 .0510 .02 .026 |
|
O4 .443 .0969 .1675 .030 |
|
O5 .225 .8283 .1581 .032 |
|
O6 .242 .3547 .1713 .025 |
|
H1 .342 .645 .059 .98 .141 .048 .145 .070 .062 .017 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Phengite |
| |
Mookherjee M, Redfern S A T, Zhang M |
| |
European Journal of Mineralogy 13 (2001) 545-555 |
|
Thermal response of structure and hydroxyl ion of phengite-2M_1: |
|
an in situ neutron diffraction and FTIR study |
|
Sample: T2 = 500 degrees C |
|
_database_code_amcsd 0006880 |
|
5.2356 9.0893 20.177 90 95.707 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) |
|
K 0 .093 .25 .475 .056 |
|
Na 0 .093 .25 .025 .056 |
|
Al .236 .0804 -.0009 .76 .021 |
|
Mg .236 .0804 -.0009 .10 .021 |
|
Fe .236 .0804 -.0009 .14 .021 |
|
SiT1 .455 .922 .1317 .81 .036 |
|
AlT1 .455 .922 .1317 .19 .036 |
|
SiT2 .450 .264 .1340 .81 .012 |
|
AlT2 .450 .264 .1340 .19 .012 |
|
O1 .459 .9447 .0533 .029 |
|
O2 .394 .2560 .0545 .018 |
|
O3 .459 .5609 .0505 .98 .029 |
|
F3 .459 .5609 .0505 .02 .029 |
|
O4 .446 .0969 .1686 .031 |
|
O5 .226 .8268 .1577 .034 |
|
O6 .241 .3548 .1710 .028 |
|
H1 .344 .641 .059 .98 .132 .044 .178 .059 .038 .004 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Phengite |
| |
Mookherjee M, Redfern S A T, Zhang M |
| |
European Journal of Mineralogy 13 (2001) 545-555 |
|
Thermal response of structure and hydroxyl ion of phengite-2M_1: |
|
an in situ neutron diffraction and FTIR study |
|
Sample: T = 600 degrees C |
|
_database_code_amcsd 0006881 |
|
5.2356 9.0893 20.177 90 95.707 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) |
|
K 0 .093 .25 .475 .056 |
|
Na 0 .093 .25 .025 .056 |
|
Al .236 .0805 -.0009 .76 .021 |
|
Mg .236 .0805 -.0009 .10 .021 |
|
Fe .236 .0805 -.0009 .14 .021 |
|
SiT1 .455 .922 .1316 .81 .036 |
|
AlT1 .455 .922 .1316 .19 .036 |
|
SiT2 .450 .264 .1339 .81 .012 |
|
AlT2 .450 .264 .1339 .19 .012 |
|
O1 .459 .9447 .0534 .029 |
|
O2 .394 .2560 .0545 .019 |
|
O3 .459 .5608 .0505 .98 .029 |
|
F3 .459 .5608 .0505 .02 .029 |
|
O4 .446 .0969 .1687 .031 |
|
O5 .226 .8268 .1577 .034 |
|
O6 .241 .3548 .1710 .028 |
|
H1 .344 .641 .059 .98 .133 .044 .180 .060 .037 .002 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Phengite |
| |
Mookherjee M, Redfern S A T, Zhang M |
| |
European Journal of Mineralogy 13 (2001) 545-555 |
|
Thermal response of structure and hydroxyl ion of phengite-2M_1: |
|
an in situ neutron diffraction and FTIR study |
|
Sample: T = 650 degrees C |
|
_database_code_amcsd 0006882 |
|
5.2412 9.0983 20.242 90 95.690 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) |
|
K 0 .090 .25 .475 .063 |
|
Na 0 .090 .25 .025 .063 |
|
Al .235 .0807 -.0009 .76 .022 |
|
Mg .235 .0807 -.0009 .10 .022 |
|
Fe .235 .0807 -.0009 .14 .022 |
|
SiT1 .455 .921 .1320 .81 .036 |
|
AlT1 .455 .921 .1320 .19 .036 |
|
SiT2 .451 .265 .1335 .81 .014 |
|
AlT2 .451 .265 .1335 .19 .014 |
|
O1 .460 .9443 .0531 .032 |
|
O2 .394 .2571 .0540 .020 |
|
O3 .459 .5610 .0499 .98 .031 |
|
F3 .459 .5610 .0499 .02 .031 |
|
O4 .450 .0979 .1687 .037 |
|
O5 .224 .8282 .1578 .037 |
|
O6 .239 .3537 .1700 .033 |
|
H1 .341 .642 .057 .98 .177 .037 .220 .069 .103 .019 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Phengite |
| |
Mookherjee M, Redfern S A T, Zhang M |
| |
European Journal of Mineralogy 13 (2001) 545-555 |
|
Thermal response of structure and hydroxyl ion of phengite-2M_1: |
|
an in situ neutron diffraction and FTIR study |
|
Sample: T = 700 degrees C |
|
Note: y-coordinate altered |
|
_database_code_amcsd 0006883 |
|
5.2328 9.0948 20.207 90 95.694 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) |
|
K 0 .088 .25 .475 .064 |
|
Na 0 .088 .25 .025 .064 |
|
Al .234 .0799 -.0004 .76 .022 |
|
Mg .234 .0799 -.0004 .10 .022 |
|
Fe .234 .0799 -.0004 .14 .022 |
|
SiT1 .456 .922 .1317 .81 .042 |
|
AlT1 .456 .922 .1317 .19 .042 |
|
SiT2 .449 .264 .1324 .81 .013 |
|
AlT2 .449 .264 .1324 .19 .013 |
|
O1 .461 .9446 .0541 .030 |
|
O2 .393 .2565 .0539 .020 |
|
O3 .457 .5609 .0494 .98 .027 |
|
F3 .457 .5609 .0494 .02 .027 |
|
O4 .450 .0983 .1692 .036 |
|
O5 .226 .8266 .1574 .036 |
|
O6 .239 .3549 .1704 .034 |
|
H1 .347 .642 .057 .98 .200 .028 .240 .064 .099 .017 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Buddingtonite |
|
Mookherjee M, Redfern S A T, Swainson I, Harlov D E |
| |
Physics and Chemistry of Minerals 31 (2004) 643-649 |
|
Low-temperature behaviour of ammonium ion in buddingtonite |
|
[N(D/H)4AlSi3O8] from neutron powder diffraction |
|
Sample: T = 11 K |
|
_database_code_amcsd 0008919 |
|
8.79182 13.11084 7.20473 90 116.097 90 C2/m |
|
atom x y z occ Uiso |
|
N .2903 0 .1424 .01452 |
|
D1 .4147 .0190 .2066 .5 .03999 |
|
D2 .2614 -.0311 .2518 .5 .03999 |
|
D3 .2659 -.0513 .0275 .5 .03999 |
|
D4 .2191 .0634 .0838 .5 .03999 |
|
Al1 .7070 .1179 .3447 .25 .00056 |
|
Si1 .7070 .1179 .3447 .75 .00056 |
|
Al2 .0167 .1881 .2347 .25 .00243 |
|
Si2 .0167 .1881 .2347 .75 .00243 |
|
O1 0 .1580 0 -.00506 |
|
O2 .6607 0 .2950 -.00506 |
|
O3 .8274 .1587 .2252 -.00506 |
|
O4 .0399 .3123 .2624 -.00506 |
|
O5 .1713 .1260 .4071 -.00506 |
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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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Buddingtonite |
|
Mookherjee M, Redfern S A T, Swainson I, Harlov D E |
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Physics and Chemistry of Minerals 31 (2004) 643-649 |
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Low-temperature behaviour of ammonium ion in buddingtonite |
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[N(D/H)4AlSi3O8] from neutron powder diffraction |
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Sample: T = 210 K |
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_database_code_amcsd 0008920 |
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8.81611 13.09609 7.20155 90 116.121 90 C2/m |
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atom x y z occ Uiso |
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N .2949 0 .1473 .02367 |
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D1 .4155 .0198 .2159 .5 .07414 |
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D2 .2629 -.0317 .2497 .5 .07414 |
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D3 .2765 -.0495 .0354 .5 .07414 |
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D4 .2247 .0614 .0879 .5 .07414 |
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Al1 .7062 .1176 .3456 .25 -.00168 |
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Si1 .7062 .1176 .3456 .75 -.00168 |
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Al2 .0213 .1931 .2373 .25 .00965 |
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Si2 .0213 .1931 .2373 .75 .00965 |
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O1 0 .1584 0 -.00129 |
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O2 .6625 0 .2928 -.00129 |
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O3 .8267 .1583 .2245 -.00129 |
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O4 .0419 .3120 .2631 -.00129 |
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O5 .1695 .1264 .4086 -.00129 |
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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
|
| |
|
Buddingtonite |
|
Mookherjee M, Redfern S A T, Swainson I, Harlov D E |
| |
Physics and Chemistry of Minerals 31 (2004) 643-649 |
|
Low-temperature behaviour of ammonium ion in buddingtonite |
|
[N(D/H)4AlSi3O8] from neutron powder diffraction |
|
Sample: T = 280 K |
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_database_code_amcsd 0008921 |
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8.83157 13.08541 7.20024 90 116.147 90 C2/m |
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atom x y z occ Uiso |
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N .2955 0 .1486 .03027 |
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D1 .4170 .0200 .2186 .5 .09924 |
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D2 .2647 -.0360 .2492 .5 .09924 |
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D3 .2762 -.0465 .0303 .5 .09924 |
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D4 .2244 .0625 .0961 .5 .09924 |
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Al1 .7065 .1192 .3474 .25 .01270 |
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Si1 .7065 .1192 .3474 .75 .01270 |
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Al2 .0222 .1936 .2365 .25 .01079 |
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Si2 .0222 .1936 .2365 .75 .01079 |
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O1 0 .1584 0 .00317 |
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O2 .6652 0 .2898 .00317 |
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O3 .8265 .1580 .2236 .00317 |
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O4 .0418 .3123 .2631 .00317 |
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O5 .1697 .1270 .4096 .00317 |
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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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