|
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 |
|
|
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|
| |
|
Manganilvaite |
| |
Zotov N, Kockelmann W, Jacobsen S D, Mitov I, Paneva D, Vassileva R D, Bonev I K |
 |
The Canadian Mineralogist 43 (2005) 1043-1053 |
|
Structure and cation order in manganilvaite: |
|
a combined X-ray-diffraction, neutron-diffraction and mossbauer study |
|
Sample: Ossikovo Pb-Zn skarn, Rhodope Mountains, Bulgaria |
|
Sample: powder X-ray + neutron analysis |
|
_database_code_amcsd 0006024 |
|
13.0250 8.8514 5.8486 90 90.167 90 P2_1/a |
|
atom x y z occ Uiso |
|
Ca .8150 .3729 .7630 .903 .0054 |
|
Mn .8150 .3729 .7630 .097 .0054 |
|
Fe2+M11 .8912 .0504 .0072 .83 .0049 |
|
Fe3+M11 .8912 .0504 .0072 .17 .0049 |
|
Fe2+M12 .8886 .0501 .4953 .17 .0049 |
|
Fe3+M12 .8886 .0501 .4953 .83 .0049 |
|
MnM2 .9421 .7395 .2561 .503 .0049 |
|
Fe2+M2 .9421 .7395 .2561 .497 .0049 |
|
Si1 .9587 .3693 .2599 .0037 |
|
Si2 .6820 .2262 .2439 .0037 |
|
O1 .0100 .0270 .7378 .00027 |
|
O21 .9376 .2731 .0140 .00027 |
|
O22 .9340 .2722 .4799 .00027 |
|
O3 .7764 .1071 .2598 .00027 |
|
O41 .6762 .3330 .0208 .00027 |
|
O42 .6678 .3258 .4842 .00027 |
|
O5 .5836 .1018 .2616 .00027 |
|
O6 .6028 .0215 .7605 .00027 |
|
O7 .7973 .1120 .7422 .00027 |
|
H .7285 .0644 .7549 .0205 |
|
|
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View JMOL 3-D Structure
|
| |
|
Manganilvaite |
| |
Zotov N, Kockelmann W, Jacobsen S D, Mitov I, Paneva D, Vassileva R D, Bonev I K |
|
The Canadian Mineralogist 43 (2005) 1043-1053 |
|
Structure and cation order in manganilvaite: |
|
a combined X-ray-diffraction, neutron-diffraction and mossbauer study |
|
Sample: Ossikovo Pb-Zn skarn, Rhodope Mountains, Bulgaria |
|
Sample: single crystal X-ray analysis |
|
_database_code_amcsd 0006025 |
|
13.015 8.8430 5.8396 90 90.11 90 P2_1/a |
|
atom x y z occ Uiso |
|
Ca .81298 .36996 .75154 .0075 |
|
Fe2+M11 .89021 .04995 .00689 .83 .00734 |
|
Fe3+M11 .89021 .04995 .00689 .17 .00734 |
|
Fe2+M12 .89018 .05095 .49337 .17 .00704 |
|
Fe3+M12 .89018 .05095 .49337 .83 .00704 |
|
MnM2 .93987 .73906 .24925 .56 .00738 |
|
Fe2+M2 .93987 .73906 .24925 .44 .00738 |
|
Si1 .95890 .36741 .2495 .0050 |
|
Si2 .67971 .22663 .2511 .0052 |
|
O1 .0092 .0264 .7443 .0102 |
|
O21 .9366 .2717 .0158 .0078 |
|
O22 .9361 .2716 .4844 .0079 |
|
O3 .7767 .1081 .2526 .0077 |
|
O41 .6715 .3282 .0185 .0079 |
|
O42 .6713 .3303 .4821 .0074 |
|
O5 .5845 .1018 .2515 .0068 |
|
O6 .6033 .0224 .7513 .0107 |
|
O7 .7978 .1103 .7474 .0076 |
|
H .733 .094 .743 .006 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Behoite |
 |
Stahl R, Jung C, Lutz H D, Kockelmann W, Jacobs H |
| |
Zeitschrift fur Anorganische und Allgemeine Chemie 624 (1998) 1130-1136 |
|
Kristallstrukturen und Wasserstoffbruckenbindungen bei beta-Be(OH)2 |
|
und epsilon-Zn(OH)2 |
|
Note: X-ray single-crystal |
|
_database_code_amcsd 0018269 |
|
4.530 4.621 7.048 90 90 90 P2_12_12_1 |
|
atom x y z Biso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
Be .0304 .7087 .6268 .64 .011 .005 .008 .000 .001 .000 |
|
O1 .1921 .1067 .0428 .81 .0094 .0063 .0152 .0010 .0038 .0014 |
|
O2 .1569 .4214 .7313 .72 .0063 .0068 .0144 .0001 .0003 .0027 |
|
H1 .32 .060 .552 1.1 |
|
H2 .32 .44 .780 1.1 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Behoite |
|
Stahl R, Jung C, Lutz H D, Kockelmann W, Jacobs H |
| |
Zeitschrift fur Anorganische und Allgemeine Chemie 624 (1998) 1130-1136 |
|
Kristallstrukturen und Wasserstoffbruckenbindungen bei beta-Be(OH)2 |
|
und epsilon-Zn(OH)2 |
|
Note: Neutron diffraction |
|
_database_code_amcsd 0018270 |
|
4.5336 4.6255 7.0384 90 90 90 P2_12_12_1 |
|
atom x y z Biso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
Be .0302 .7077 .6261 .85 .007 .013 .007 -.005 .004 -.009 |
|
O1 .193 .104 .0413 1.07 .009 .011 .012 .007 .003 .001 |
|
O2 .152 .424 .7294 2.01 .010 .013 .008 .000 -.005 .005 |
|
D1 .267 .096 .5983 2.49 .026 .015 .033 .006 .007 -.002 |
|
D2 .352 .434 .7780 2.58 .021 .025 .031 .001 -.001 .005 |
|
|
| Download AMC data (View Text File)
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Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Behoite |
|
Stahl R, Jung C, Lutz H D, Kockelmann W, Jacobs H |
| |
Zeitschrift fur Anorganische und Allgemeine Chemie 624 (1998) 1130-1136 |
|
Kristallstrukturen und Wasserstoffbruckenbindungen bei beta-Be(OH)2 |
|
und epsilon-Zn(OH)2 |
|
Note: combined X-ray and Neutron diffraction |
|
_database_code_amcsd 0018271 |
|
4.5328 4.6252 7.0379 90 90 90 P2_12_12_1 |
|
atom x y z Biso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
Be .0304 .7073 .6259 .85 .0081 .0080 .0093 .0003 .0012 .0011 |
|
O1 .1915 .1059 .0426 1.00 .0118 .0051 .0131 .0008 .0037 .0008 |
|
O2 .1571 .4218 .7316 .96 .0085 .0070 .0133 .0005 .0002 .0029 |
|
H1 .2686 .0958 .5577 2.38 .021 .017 .033 .006 .001 -.001 |
|
H2 .3531 .4372 .7790 2.48 .019 .031 .024 -.003 .003 .008 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Wulfingite |
|
Stahl R, Jung C, Lutz H D, Kockelmann W, Jacobs H |
| |
Zeitschrift fur Anorganische und Allgemeine Chemie 624 (1998) 1130-1136 |
|
Kristallstrukturen und Wasserstoffbruckenbindungen bei beta-Be(OH)2 |
|
und epsilon-Zn(OH)2 |
|
Note: X-ray single-crystal |
|
_database_code_amcsd 0018272 |
|
4.905 5.143 8.473 90 90 90 P2_12_12_1 |
|
atom x y z Biso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
Zn .07096 .64832 .62420 1.009 .01323 .01253 .01256 .0002 .0003 .0005 |
|
O1 .1155 .1256 .0795 1.17 .0132 .0164 .0148 .0018 .0011 .0008 |
|
O2 .1670 .3172 .7198 1.18 .0179 .0118 .0149 .0025 .0035 .0016 |
|
H1 .501 .36 .857 1.0 |
|
H2 .28 .79 .170 1.0 |
|
|
| Download AMC data (View Text File)
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Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Behoite |
|
Jacobs H, Niemann A, Kockelmann W |
| |
Zeitschrift fur Anorganische und Allgemeine Chemie 631 (2005) 1247-1254 |
|
Low temperature investigations of hydrogen bridge bonds in the hydroxides |
|
beta-Be(OH)2 and epsilon-Zn(OH)2 by Raman-spectroscopy as well as X-ray and neutron diffraction |
|
Locality: synthetic |
|
Sample: T = 245 K |
|
_database_code_amcsd 0015821 |
|
4.5356 4.6317 7.0379 90 90 90 P2_12_12_1 |
|
atom x y z Biso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
Be .0309 .7070 .6264 1.2 .015 .013 .016 -.006 .006 -.006 |
|
O1 .1922 .1083 .0427 1.4 .017 .012 .026 -.007 .002 0 |
|
O2 .1553 .4157 .7297 1.2 .007 .026 .013 .004 -.006 .002 |
|
D1 .2713 .0973 .5601 2.1 .026 .024 .027 -.001 .007 0 |
|
D2 .3525 .4327 .7791 2.4 .034 .036 .022 -.003 -.007 .002 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Behoite |
|
Jacobs H, Niemann A, Kockelmann W |
| |
Zeitschrift fur Anorganische und Allgemeine Chemie 631 (2005) 1247-1254 |
|
Low temperature investigations of hydrogen bridge bonds in the hydroxides |
|
beta-Be(OH)2 and epsilon-Zn(OH)2 by Raman-spectroscopy as well as X-ray and neutron diffraction |
|
Locality: synthetic |
|
Sample: T = 50 K |
|
_database_code_amcsd 0015822 |
|
4.5260 4.6318 7.0192 90 90 90 P2_12_12_1 |
|
atom x y z Biso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
Be .0327 .7056 .6270 .8 .009 .009 .013 -.002 .001 -.001 |
|
O1 .1894 .1063 .0454 1.0 .016 .010 .013 -.001 -.001 .004 |
|
O2 .1522 .4145 .7286 1.0 .007 .024 .008 -.001 -.003 -.004 |
|
D1 .2734 .0949 .5643 1.7 .020 .022 .025 0 .004 -.005 |
|
D2 .3528 .4303 .7805 1.9 .028 .024 .021 0 -.007 .004 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Behoite |
|
Jacobs H, Niemann A, Kockelmann W |
| |
Zeitschrift fur Anorganische und Allgemeine Chemie 631 (2005) 1247-1254 |
|
Low temperature investigations of hydrogen bridge bonds in the hydroxides |
|
beta-Be(OH)2 and epsilon-Zn(OH)2 by Raman-spectroscopy as well as X-ray and neutron diffraction |
|
Locality: synthetic |
|
Sample: T = 5 K |
|
_database_code_amcsd 0015823 |
|
4.5259 4.6314 7.0193 90 90 90 P2_12_12_1 |
|
atom x y z Biso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
Be .0340 .7046 .6274 1.0 .009 .016 .014 .002 .009 -.006 |
|
O1 .1892 .1081 .0450 1.5 .026 .012 .018 .005 -.003 0 |
|
O2 .1527 .412 .7276 1.4 .009 .026 .018 -.007 -.006 -.004 |
|
D1 .274 .094 .5640 2.0 .026 .023 .026 .002 .002 -.004 |
|
D2 .352 .427 .7786 2.3 .030 .033 .025 .001 -.013 -.004 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Wulfingite |
|
Jacobs H, Niemann A, Kockelmann W |
| |
Zeitschrift fur Anorganische und Allgemeine Chemie 631 (2005) 1247-1254 |
|
Low temperature investigations of hydrogen bridge bonds in the hydroxides |
|
beta-Be(OH)2 and epsilon-Zn(OH)2 by Raman-spectroscopy as well as X-ray and neutron diffraction |
|
Locality: synthetic |
|
Sample: T = 298 K |
|
_database_code_amcsd 0015824 |
|
4.90855 5.14641 8.4880 90 90 90 P2_12_12_1 |
|
atom x y z Biso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
Zn .0710 .6500 .6239 .94 .0065 .0116 .0102 -.0062 .0002 .0035 |
|
O1 .1166 .1278 .0792 1.21 .0072 .017 .012 -.0026 -.0047 .0039 |
|
O2 .1660 .3178 .7197 1.27 .0160 .0077 .0144 .0023 .0024 .0038 |
|
D1 .4734 .3593 .8420 2.39 .0206 .0303 .021 .0039 -.0006 .0010 |
|
D2 .2587 .8162 .1506 2.4 .028 .021 .0236 .0032 -.0018 .0018 |
|
|
| Download AMC data (View Text File)
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Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Wulfingite |
|
Jacobs H, Niemann A, Kockelmann W |
| |
Zeitschrift fur Anorganische und Allgemeine Chemie 631 (2005) 1247-1254 |
|
Low temperature investigations of hydrogen bridge bonds in the hydroxides |
|
beta-Be(OH)2 and epsilon-Zn(OH)2 by Raman-spectroscopy as well as X-ray and neutron diffraction |
|
Locality: synthetic |
|
Sample: T = 120 K |
|
_database_code_amcsd 0015825 |
|
4.88877 5.12854 8.5029 90 90 90 P2_12_12_1 |
|
atom x y z Biso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
Zn .0718 .6486 .6241 .41 .0028 .0053 .0041 -.0017 .0007 .0023 |
|
O1 .1157 .1249 .0791 .61 .0030 .0090 .0063 -.0001 -.0022 .0032 |
|
O2 .1693 .3169 .7211 .54 .0071 .0031 .0060 .0009 .0003 .0016 |
|
D1 .4713 .3592 .8422 1.61 .0145 .0206 .0132 .0018 -.0016 .0017 |
|
D2 .2560 .8176 .1513 1.59 .0192 .0156 .0130 .0036 -.0025 .0017 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Wulfingite |
|
Jacobs H, Niemann A, Kockelmann W |
| |
Zeitschrift fur Anorganische und Allgemeine Chemie 631 (2005) 1247-1254 |
|
Low temperature investigations of hydrogen bridge bonds in the hydroxides |
|
beta-Be(OH)2 and epsilon-Zn(OH)2 by Raman-spectroscopy as well as X-ray and neutron diffraction |
|
Locality: synthetic |
|
Sample: T = 50 K |
|
_database_code_amcsd 0015826 |
|
4.88626 5.12609 8.5066 90 90 90 P2_12_12_1 |
|
atom x y z Biso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
Zn .0717 .6483 .6239 .23 .0011 .0032 .0024 -.0009 .0002 .0012 |
|
O1 .1154 .1241 .0793 .41 .0018 .0070 .0035 .0007 -.0009 .0025 |
|
O2 .1700 .3171 .7212 .31 .0044 .0013 .0035 .0007 .0013 .0009 |
|
D1 .4713 .3592 .8421 1.44 .0137 .0185 .0112 .0020 -.0027 .0002 |
|
D2 .2553 .8179 .1515 1.40 .0172 .0123 .0124 .0024 -.0031 .0018 |
|
|
| Download AMC data (View Text File)
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Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Wulfingite |
|
Jacobs H, Niemann A, Kockelmann W |
| |
Zeitschrift fur Anorganische und Allgemeine Chemie 631 (2005) 1247-1254 |
|
Low temperature investigations of hydrogen bridge bonds in the hydroxides |
|
beta-Be(OH)2 and epsilon-Zn(OH)2 by Raman-spectroscopy as well as X-ray and neutron diffraction |
|
Locality: synthetic |
|
Sample: T = 5 K |
|
_database_code_amcsd 0015827 |
|
4.88564 5.12565 8.50702 90 90 90 P2_12_12_1 |
|
atom x y z Biso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
Zn .0714 .6481 .6239 .19 .0009 .0025 .0022 -.0011 .0007 .0020 |
|
O1 .1155 .1237 .0794 .36 .0017 .0057 .0035 .0007 -.0008 .0021 |
|
O2 .1703 .3170 .7214 .30 .0042 .0012 .0036 .0005 .0010 .0007 |
|
D1 .4709 .3591 .8420 1.43 .0134 .0187 .0110 .0028 -.0020 .0006 |
|
D2 .2555 .8178 .1518 1.35 .0172 .0120 .0124 .0024 -.0027 .0013 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
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