|
Nepheline |
 |
Kahlenberg V, Bohm H |
 |
American Mineralogist 83 (1998) 631-637 |
|
Crystal structure of hexagonal trinepheline - A new synthetic NaAlSiO4 |
|
modification |
|
_database_code_amcsd 0002011 |
|
9.995 9.995 24.797 90 90 120 P6_1 |
|
atom x y z U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
Si1 .2024 -.6964 .1279 .006 .006 .007 .003 .001 .000 |
|
Si2 .3637 -.2977 -.0374 .005 .007 .012 .003 .001 .002 |
|
Si3 .9122 -.7636 -.0350 .004 .006 .008 .002 -.001 .000 |
|
Si4 .1334 -.2218 .1358 .007 .006 .007 .003 .000 -.001 |
|
All .3266 -.9020 .0864 .007 .006 .008 .003 -.001 .000 |
|
Al2 .8807 -.7544 .0917 .006 .007 .008 .003 .000 -.001 |
|
Al3 .8111 -.2920 .0954 .006 .005 .009 .003 -.001 -.001 |
|
Al4 .3308 -.3548 .0906 .005 .005 .009 .002 .001 .002 |
|
Na1 .0205 -.4352 .0356 .018 .016 .018 .011 -.004 .000 |
|
Na2 .4735 -.5579 .0303 .016 .020 .022 .007 .007 -.002 |
|
Na3 .5183 -.4426 .1864 .019 .022 .028 .001 .006 -.008 |
|
Na4 .0043 -.9851 .0280 .036 .045 .037 .017 -.019 .000 |
|
O1 .3137 -.5371 .0967 .011 .006 .020 .003 .005 .004 |
|
O2 .0584 -.6637 -.0741 .007 .016 .013 .006 .002 .004 |
|
O3 .0281 -.7271 .1362 .007 .014 .012 .006 -.001 -.001 |
|
O4 .2765 -.6869 .1869 .010 .022 .008 .010 -.001 -.002 |
|
O5 .0581 -.2459 .1950 .012 .016 .011 .000 .002 -.003 |
|
O6 .1918 -.8413 .0955 .010 .009 .016 .006 -.002 -.005 |
|
O7 .6810 -.4652 .1264 .011 .007 .029 .004 .007 .006 |
|
O8 .8617 -.9457 -.0394 .011 .006 .020 .003 -.007 -.002 |
|
O9 .9600 -.7096 .0271 .015 .014 .008 .001 .001 .000 |
|
O10 .7696 -.7413 -.0507 .016 .022 .036 .015 -.005 -.001 |
|
O11 .1799 -.3546 .1262 .009 .009 .017 .005 .003 .002 |
|
O12 .5167 -.7515 .0918 .007 .014 .015 .000 -.002 .002 |
|
O13 .2881 -.0533 .1303 .009 .006 .011 .001 -.003 .002 |
|
O14 .3024 -.3226 .0239 .019 .026 .010 .013 .003 .006 |
|
O15 .0045 -.2438 .0920 .006 .012 .011 .005 -.001 -.001 |
|
O16 .8212 -.6234 .1086 .007 .007 .030 .004 .004 .000 |
|
|
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|
| |
|
Ca2Al2O5 |
| |
Kahlenberg V, Fischer R X, Shaw C S J |
|
American Mineralogist 85 (2000) 1061-1065 |
|
Rietveld analysis of dicalcium aluminate (Ca2Al2O5) - |
|
A new high pressure phase with the Brownmillerite type structure |
|
_database_code_amcsd 0002473 |
|
5.2281 14.4686 5.4004 90 90 90 I2mb |
|
atom x y z Biso |
|
Al1 1/2 1/2 1/2 .83 |
|
Al2 .4487 1/4 .5733 .42 |
|
Ca .4937 .6079 .9770 .64 |
|
O1 .5223 .3570 .4432 .86 |
|
O2 .6100 1/4 .8615 1.06 |
|
O3 .2590 .5090 .2560 .80 |
|
|
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|
| |
|
Ca4Al6O13 |
| |
Kahlenberg V, Fischer R X, Shaw C S J |
|
American Mineralogist 85 (2000) 1492-1496 |
|
High-pressure Ca4Al6O13: An example of a calcium aluminate with three |
|
different types of coordination polyhedra for aluminum |
|
_database_code_amcsd 0002575 |
|
5.3002 17.7610 21.0887 90 90 90 Pcan |
|
atom x y z Uiso |
|
Al1 0 0 .5 .006 |
|
Al2 .9846 0 .25 .005 |
|
Al3 .5635 -.2034 .3754 .005 |
|
Al4 .0023 -.2834 .6248 .004 |
|
Al5 .0040 -.4904 .6252 .006 |
|
Al6 .8920 -.2070 .2573 .008 |
|
Al7 .8986 -.2068 .4927 .008 |
|
Ca1 .9933 .0983 .3750 .011 |
|
Ca2 .0095 -.0826 .3753 .005 |
|
Ca3 .4780 -.0871 .4943 .007 |
|
Ca4 .4707 -.0872 .2562 .007 |
|
O1 .7515 .0045 .4371 .006 |
|
O2 .8203 -.2245 .1760 .013 |
|
O3 .7383 .0055 .3118 .007 |
|
O4 .8277 -.2227 .5747 .012 |
|
O5 .2361 .0085 .3128 .005 |
|
O6 .0692 -.2867 .2829 .007 |
|
O7 .2484 .0096 .4382 .005 |
|
O8 .4698 -.1083 .3751 .007 |
|
O9 .5745 -.2123 .4676 .008 |
|
O10 .0044 -.1154 .2596 .006 |
|
O11 .0200 -.1160 .4905 .008 |
|
O12 .9957 -.3815 .6241 .015 |
|
O13 .8991 -.2099 .3759 .017 |
|
|
| Download AMC data (View Text File)
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|
| |
|
Cuspidine |
|
Piotrowski A, Kahlenberg V, Fischer R X |
|
American Mineralogist 85 (2000) 1534-1539 |
|
Na2Ca2(P2O7)F2, the first diphosphate of the cuspidine family |
|
Sample: single position O1 |
|
_database_code_amcsd 0002593 |
|
10.8730 10.5516 7.4287 90 109.74 90 P2_1/n |
|
atom x y z occ U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
Ca1 .5754 .8767 .6647 .83 .0127 .0105 .0098 .0034 .0043 .0009 |
|
Na1 .5754 .8767 .6647 .17 .0127 .0105 .0098 .0034 .0043 .0009 |
|
Ca2 .8070 .1026 .5277 .45 .0134 .0101 .0140 -.0025 .0058 -.0008 |
|
Na2 .8070 .1026 .5277 .55 .0134 .0101 .0140 -.0025 .0058 -.0008 |
|
Ca3 .8174 .0835 .0339 .54 .0138 .0135 .0146 -.0039 .0046 -.0017 |
|
Na3 .8174 .0835 .0339 .46 .0138 .0135 .0146 -.0039 .0046 -.0017 |
|
Ca4 .5819 .8869 .1625 .19 .0163 .0173 .0142 .0038 .0057 .0011 |
|
Na4 .5819 .8869 .1625 .81 .0163 .0173 .0142 .0038 .0057 .0011 |
|
P1 .1241 .1832 .6435 .0083 .0075 .0073 .0003 .0037 -.0016 |
|
P2 .6226 .3172 .7296 .0072 .0066 .0078 -.0002 .0023 -.0007 |
|
F1 .6126 .0022 .9231 .0116 .0137 .0161 -.0031 .0039 -.0027 |
|
F2 .6097 .0051 .4371 .0108 .0130 .0151 .0017 .0052 .0008 |
|
O1 .0929 .2002 .4216 .2381 .0595 .0287 .0306 .0798 .0070 |
|
O2 .8490 .9541 .7885 .0779 .0117 .0353 .0147 .0235 .0028 |
|
O3 .9975 .2320 .6535 .0125 .0206 .0850 -.0017 .0178 -.0253 |
|
O4 .1506 .0458 .6888 .0409 .0108 .0385 .0065 .0188 .0074 |
|
O5 .9977 .2300 .0903 .0194 .0280 .0606 -.0061 -.0100 .0296 |
|
O6 .7392 .2353 .7466 .0110 .0252 .0833 .0015 .0086 -.0310 |
|
O7 .2399 .2659 .7412 .0137 .0246 .0648 .0022 -.0020 -.0217 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Cuspidine |
|
Piotrowski A, Kahlenberg V, Fischer R X |
|
American Mineralogist 85 (1999) 1534-1539 |
|
Na2Ca2(P2O7)F2, the first diphosphate of the cuspidine family |
|
Sample: split position O1 |
|
_database_code_amcsd 0002594 |
|
10.8730 10.5516 7.4287 90 109.74 90 P2_1/n |
|
atom x y z occ Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
Ca1 .5754 .8767 .6647 .83 .0127 .0105 .0098 .0034 .0043 .0009 |
|
Na1 .5754 .8767 .6647 .17 .0127 .0105 .0098 .0034 .0043 .0009 |
|
Ca2 .8070 .1026 .5277 .45 .0134 .0101 .0140 -.0025 .0058 -.0008 |
|
Na2 .8070 .1026 .5277 .55 .0134 .0101 .0140 -.0025 .0058 -.0008 |
|
Ca3 .8174 .0835 .0339 .54 .0138 .0135 .0146 -.0039 .0046 -.0017 |
|
Na3 .8174 .0835 .0339 .46 .0138 .0135 .0146 -.0039 .0046 -.0017 |
|
Ca4 .5819 .8869 .1625 .19 .0163 .0173 .0142 .0038 .0057 .0011 |
|
Na4 .5819 .8869 .1625 .81 .0163 .0173 .0142 .0038 .0057 .0011 |
|
P1 .1241 .1832 .6435 .0083 .0075 .0073 .0003 .0037 -.0016 |
|
P2 .6226 .3172 .7296 .0072 .0066 .0078 -.0002 .0023 -.0007 |
|
F1 .6126 .0022 .9231 .0116 .0137 .0161 -.0031 .0039 -.0027 |
|
F2 .6097 .0051 .4371 .0108 .0130 .0151 .0017 .0052 .0008 |
|
O1A .1670 .2114 .4546 .5 .0284 |
|
O1B .0752 .1977 .4130 .5 .0287 |
|
O2 .8490 .9541 .7885 .0779 .0117 .0353 .0147 .0235 .0028 |
|
O3 .9975 .2320 .6535 .0125 .0206 .0850 -.0017 .0178 -.0253 |
|
O4 .1506 .0458 .6888 .0409 .0108 .0385 .0065 .0188 .0074 |
|
O5 .9977 .2300 .0903 .0194 .0280 .0606 -.0061 -.0100 .0296 |
|
O6 .7392 .2353 .7466 .0110 .0252 .0833 .0015 .0086 -.0310 |
|
O7 .2399 .2659 .7412 .0137 .0246 .0648 .0022 -.0020 -.0217 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Ca4Fe1.5Al17.67O32 |
| |
Kahlenberg V, Shaw C S J, Parise J B |
|
American Mineralogist 86 (2001) 1477-1482 |
|
Crystal structure analysis of synthetic Ca4Fe1.5Al17.67O32: A high pressure, |
|
spinel-related phase |
|
_database_code_amcsd 0002743 |
|
20.1847 20.1847 5.6203 90 90 90 I-42d |
|
atom x y z occ Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
Ca .62758 .02238 .1603 .014 .0152 .0115 .0152 .0014 .0006 .0000 |
|
FeT1 .70346 1/4 5/8 .520 .011 .0117 .0113 .0103 0 0 .0000 |
|
AlT1 .70346 1/4 5/8 .480 .011 .0117 .0113 .0103 0 0 .0000 |
|
FeT2 1/2 0 3/4 .093 .011 .0108 .0108 .0112 0 0 0 |
|
AlT2 1/2 0 3/4 .907 .011 .0108 .0108 .0112 0 0 0 |
|
AlT3 .61548 .89541 .8716 .009 .0089 .0086 .0089 .0000 -.0006 .0005 |
|
AlM1 .64970 .17895 .1285 .009 .0092 .0089 .0083 .0007 -.0002 .0005 |
|
AlM2 3/4 .10496 3/8 .009 .0097 .0089 .0075 0 .0010 0 |
|
FeM3 .74450 .95239 .6261 .054 .010 .0107 .0105 .0087 -.0007 -.0005 .0003 |
|
AlM3 .74450 .95239 .6261 .946 .010 .0107 .0105 .0087 -.0007 -.0005 .0003 |
|
FeM4 3/4 .10201 7/8 .076 .010 .0104 .0108 .0087 0 .0002 0 |
|
AlM4 3/4 .10201 7/8 .924 .010 .0104 .0108 .0087 0 .0002 0 |
|
O1 .6860 .9427 .3682 .010 .0102 .0102 .0113 -.0005 -.0015 -.0001 |
|
O2 .7528 .0441 .6211 .010 .0105 .0099 .0096 .0004 -.0013 -.0008 |
|
O3 .6865 .9467 .8822 .010 .0112 .0104 .0102 -.0007 -.0011 .0004 |
|
O4 .6158 .8440 .1252 .011 .0123 .0114 .0100 -.0019 -.0000 -.0023 |
|
O5 .6105 .8482 .6098 .012 .0123 .0132 .0114 -.0028 .0005 -.0005 |
|
O6 .7555 .1716 .6279 .013 .0121 .0173 .0100 -.0045 .0018 -.0001 |
|
O7 .7480 .8505 .6021 .013 .0105 .0145 .0133 .0005 .0015 -.0031 |
|
O8 .5507 .9514 .9454 .016 .0136 .0136 .0204 .0017 -.0019 -.0020 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Cesanite |
|
Piotrowski A, Kahlenberg V, Fischer R X, Lee Y, Parise J B |
|
American Mineralogist 87 (2002) 715-720 |
|
The crystal structures of cesanite and its synthetic analogue - |
|
A comparison |
|
Sample: synthetic |
|
_database_code_amcsd 0002812 |
|
9.4434 9.4434 6.8855 90 90 120 P-6 |
|
atom x y z occ Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
Ca1 .2423 .2511 0 .72 .0141 .0124 .0108 .0215 .0078 0 0 |
|
Na1 .2423 .2511 0 .28 .0141 .0124 .0108 .0215 .0078 0 0 |
|
Ca2 .9856 .2715 1/2 .23 .0349 .0204 .0435 .0250 .0041 0 0 |
|
Na2 .9856 .2715 1/2 .77 .0349 .0204 .0435 .0250 .0041 0 0 |
|
Ca3 1/3 2/3 .7500 .03 .0229 .0261 .0261 .0166 .0131 0 0 |
|
Na3 1/3 2/3 .7500 .97 .0229 .0261 .0261 .016626 .0131 0 0 |
|
Ca4 2/3 1/3 .2595 .10 .0237 .0231 .0231 .0249 .0115 0 0 |
|
Na4 2/3 1/3 .2595 .90 .02368 .0231 .0231 .0249 .0115 0 0 |
|
S1 .9746 .3678 0 .0097 .0074 .0114 .0145 .0028 0 0 |
|
S2 .0255 .6438 1/2 .0119 .0063 .0083 .0122 .0020 0 0 |
|
O1 .1538 .4680 0 .0187 .0083 .0150 .0288 .0028 0 0 |
|
O2 .8488 .5272 1/2 .0197 .0051 .0137 .0315 -.0018 0 0 |
|
O3 .9012 .4701 0 .0428 .0258 .0236 .0867 .0182 0 0 |
|
O4 .1148 .5568 1/2 .0424 .0144 .0277 .0910 .0150 0 0 |
|
O5 .0727 .7495 .6712 .0509 .0293 .0407 .0402 -.0145 .0187 -.0308 |
|
O6 .9171 .2620 .8294 .0401 .0324 .0340 .0191 -.0096 .0104 -.0157 |
|
OH7 0 0 .4203 .14 .0403 |
|
OH8 0 0 .0695 .42 .0151 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Cesanite |
|
Piotrowski A, Kahlenberg V, Fischer R X, Lee Y, Parise J B |
|
American Mineralogist 87 (2002) 715-720 |
|
The crystal structures of cesanite and its synthetic analogue - |
|
A comparison |
|
Sample: natural |
|
_database_code_amcsd 0002813 |
|
9.4630 9.4630 6.9088 90 90 120 P-6 |
|
atom x y z occ Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
Ca1 .2512 .2644 0 .71 .0401 .0526 .0634 .0258 .0442 0 0 |
|
Na1 .2512 .2644 0 .29 .0401 .0526 .0634 .0258 .0442 0 0 |
|
Ca2 .9913 .2428 1/2 .17 .0140 .0118 .0185 .0142 .0095 0 0 |
|
Na2 .9913 .2428 1/2 .83 .0140 .0118 .0185 .0142 .0095 0 0 |
|
Ca3 1/3 2/3 .7539 .17 .0296 .0312 .0312 .0263 .0156 0 0 |
|
Na3 1/3 2/3 .7539 .83 .0296 .0312 .0312 .0263 .0156 0 0 |
|
Na4 2/3 1/3 .2537 .0282 .0323 .0323 .0201 .0162 0 0 |
|
S1 .9736 .3645 0 .0198 .0203 .0197 .0181 .0092 0 0 |
|
S2 .0260 .6357 1/2 .0185 .0145 .0217 .0158 .0065 0 0 |
|
O1 .1525 .4732 0 .0255 .0098 .0157 .0357 -.0050 0 0 |
|
O2 .8484 .5291 1/2 .0305 .0296 .0401 .0238 .0190 0 0 |
|
O3 .8928 .4606 0 .0535 .0423 .0526 .0845 .0378 0 0 |
|
O4 .1119 .5408 1/2 .0390 .0254 .0335 .0559 .0130 0 0 |
|
O5 .0777 .7427 .6698 .0419 .0390 .0370 .0244 .0000 .0058 -.0098 |
|
O6 .9297 .2587 .8280 .0387 .0324 .0348 .0266 .0000 .0077 -.0097 |
|
OH7 0 0 .4579 .59 .0345 |
|
OH8 0 0 0 .59 .0282 |
|
|
| Download AMC data (View Text File)
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|
| |
|
Tyrolite |
|
Krivovichev S V, Chernyshov D Y, Dobelin N, Armbruster T, |
|
Kahlenberg V, Kaindl R, Tessadri R, Kaltenhauser G |
| |
American Mineralogist 91 (2006) 1378-1384 |
|
Crystal chemistry and polytypism of tyrolite |
|
Sample: Brixlegg, Schwaz, Tyrol, Austria |
|
Note: Tyrolite-1M polytype |
|
_database_code_amcsd 0004223 |
|
27.562 5.5682 10.4662 90 98.074 90 P2/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) |
|
Ca .65147 -.2505 .9456 .0153 .0248 .0090 .0129 -.0026 .0052 -.0003 |
|
Cu1 .76399 -.1650 .84020 .0121 .0222 .0096 .0051 .0015 .0041 -.0007 |
|
Cu2 .85745 -.1824 .02406 .0135 .0216 .0124 .0074 .0014 .0049 -.0039 |
|
Cu3 .94819 -.5359 .9187 .0132 .0258 .0069 .0073 .0035 .0041 .0002 |
|
Cu4 .76470 -.4692 .0984 .0123 .0231 .0049 .0102 .0013 .0065 .0025 |
|
Cu5 .0000 .0000 .0000 .0183 .0387 .0088 .0081 .0070 .0055 .0002 |
|
As1 .86524 -.2818 .71749 .0098 .0205 .0037 .0062 .0000 .0052 -.0003 |
|
As2 .69328 -.6964 .79980 .0119 .0238 .0042 .0085 -.0007 .0053 .0000 |
|
O1 .8339 -.294 .8477 .012 .019 .007 .012 .000 .006 -.007 |
|
O2 .8329 -.573 .0938 .016 .016 .012 .021 .002 .006 .002 |
|
O3 .9197 -.585 .2544 .015 .030 .012 .004 -.007 .007 .000 |
|
Wat4 .5928 -.423 .0623 .029 .037 .032 .021 -.010 .014 -.003 |
|
Wat5 .6363 .104 .0679 .034 .045 .016 .043 .002 .012 .007 |
|
O6 .8764 -.011 .1880 .014 .024 .003 .015 .004 .003 -.003 |
|
O7 .5876 -.095 .7893 .5 .050 .047 .078 .026 .026 .003 .014 |
|
Wat7 .5876 -.095 .7893 .5 .050 .047 .078 .026 .026 .003 .014 |
|
O8 .7032 -.326 .1443 .014 .019 .014 .011 -.001 .013 -.006 |
|
O9 .6352 -.617 .8116 .019 .030 .019 .011 -.002 .013 .000 |
|
OH10 .9807 -.697 .0700 .015 .028 .012 .006 .000 .007 .004 |
|
OH11 .9251 -.270 .0219 .016 .017 .015 .017 .002 .004 -.006 |
|
O12 .7270 -.498 .8955 .020 .040 .009 .009 -.010 .002 -.002 |
|
O13 .7023 .016 .8505 .017 .025 .007 .022 .000 .015 .002 |
|
OH14 .7496 -.210 .6559 .010 .024 .005 .002 -.002 .006 .001 |
|
Wat15 .9704 -.844 .8322 .018 .033 .009 .014 -.001 .007 .007 |
|
OH16 .7863 -.155 .0259 .012 .017 .003 .018 -.002 .004 .002 |
|
Wat17 .8715 .207 .915 .037 .040 .037 .036 .000 .010 .012 |
|
Wat18 .8060 .215 .820 .50 .014 |
|
O19 .5057 -.075 .702 .50 .062 |
|
Wat20 .4945 -.333 .018 .50 .056 |
|
O21 .5303 .068 .885 .50 .070 |
|
C1 .5417 -.050 .791 .38 .022 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Tyrolite |
|
Krivovichev S V, Chernyshov D Y, Dobelin N, Armbruster T, |
|
Kahlenberg V, Kaindl R, Tessadri R, Kaltenhauser G |
| |
American Mineralogist 91 (2006) 1378-1384 |
|
Crystal chemistry and polytypism of tyrolite |
|
Sample: Brixlegg, Schwaz, Tyrol, Austria |
|
Note: Tyrolite-2M polytype |
|
_database_code_amcsd 0004224 |
|
54.520 5.5638 10.4647 90 96.432 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) |
|
Ca .17535 .7487 .1761 .0230 .035 .015 .019 .002 .004 .005 |
|
Cu1 .11904 .1677 .4955 .0158 .017 .016 .016 .0016 .006 .0028 |
|
Cu2 .07184 .8169 .1187 .0150 .019 .018 .009 -.0016 .0044 -.0042 |
|
Cu3 .02610 .5363 .4525 .0141 .024 .004 .014 .0046 .001 -.0005 |
|
Cu4 .11848 .5279 .2534 .0193 .017 .013 .027 .0005 .000 .002 |
|
Cu5 0 0 0 .0206 .032 .011 .019 -.010 .005 -.003 |
|
As1 .06791 .2812 .3060 .0123 .0157 .0067 .014 -.0006 .0008 -.0003 |
|
As2 .15438 .3027 .0029 .0181 .0194 .0092 .026 .0014 .0064 -.0006 |
|
O1 .0830 .294 .455 .012 |
|
O2 .0841 .431 .201 .017 |
|
O3 .0405 .418 .300 .009 |
|
Wat4 .2055 .581 .338 .043 |
|
Wat5 .1829 .108 .286 .043 |
|
O6 .0624 .003 .270 .018 |
|
O7 .2087 .894 .053 .5 .061 |
|
Wat7 .2087 .894 .053 .5 .061 |
|
O8 .1496 .320 .838 .014 |
|
O9 .1836 .378 .062 .028 |
|
OH10 .0092 .301 .074 .028 |
|
OH11 .0378 .274 .577 .022 |
|
O12 .1372 .500 .074 .024 |
|
O13 .1500 .011 .049 .020 |
|
OH14 .1264 .212 .323 .012 |
|
Wat15 .0148 .146 .848 .019 |
|
OH16 .1078 .844 .167 .016 |
|
Wat17 .0652 .202 .001 .10 |
|
Wat18 .0978 .797 .454 .076 |
|
Wat19 .248 .56 .10 .50 .15 |
|
Wat20 .248 .17 .150 .50 .08 |
|
Wat21 .256 .79 .06 .21 .080 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Al4B2O9 |
| |
Fischer R X, Kahlenberg V, Voll D, MacKenzie K J D, Smith M E, Schnetger B, |
|
Brumsack H-J, Schneider H |
| |
American Mineralogist 93 (2008) 918-927 |
|
Crystal structure of synthetic Al4B2O9: A member of the mullite family closely |
|
related to boralsilite |
|
_database_code_amcsd 0004586 |
|
14.8056 5.5413 15.0531 90 90.913 90 C2/m |
|
atom x y z occ Biso |
|
Al1 .8631 0 .3409 .43 |
|
Al2 .8147 0 .1622 .43 |
|
Al3 .5696 0 .0675 .43 |
|
Al4 .6739 0 .3439 .43 |
|
Al5 .0002 .7471 .2480 .43 |
|
Al6 .25 .25 0 .43 |
|
Al7 .25 .25 .5 .43 |
|
B1 .1026 0 .1053 .4 |
|
B2 .3789 0 .1382 .4 |
|
B3 .1352 0 .3662 .4 |
|
B4 .3896 0 .4005 .4 |
|
O1 .7563 0 .2561 .73 |
|
O2 .7979 0 .4445 .73 |
|
O3 .9245 0 .2152 .73 |
|
O4 .9226 .7157 .3536 .73 |
|
O5' .0332 0 .4376 .5 .73 |
|
O6 .3221 0 .4562 .73 |
|
O7 .8261 .7183 .0993 .73 |
|
O8 .6967 0 .0682 .73 |
|
O9 .0663 .7711 .1310 .73 |
|
O10 .4300 0 .0474 .5 .73 |
|
O11 .6734 .2852 .3953 .73 |
|
O12 .5766 0 .2751 .73 |
|
O13 .4362 0 .1981 .73 |
|
O14 .0659 0 .2919 .73 |
|
O15 .8242 0 .9558 .73 |
|
|
| Download AMC data (View Text File)
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|
| |
|
Nepheline |
|
Vulic P, Kahlenberg V, Konzett J |
| |
American Mineralogist 93 (2008) 1072-1079 |
|
On the existence of a Na-deficient monoclinic trinepheline with composition |
|
Na7.85Al7.85Si8.15O32 |
|
Locality: Synthetic |
|
_database_code_amcsd 0004612 |
|
9.9897 9.9622 24.979 90 90 119.788 P2_1 |
|
atom x y z occ Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
Na1a .9921 .4366 .9717 .023 .023 .023 .026 .014 .000 .000 |
|
Na1b .5617 .5500 .6300 .023 .026 .024 .019 .011 -.003 -.007 |
|
Na1c .5459 .9763 .8033 .026 .022 .038 .018 .016 -.004 -.007 |
|
Na2a .5302 .5497 .9730 .024 .024 .028 .019 .012 -.001 -.003 |
|
Na2b .4511 .0147 .6410 .025 .022 .040 .020 .020 -.002 -.002 |
|
Na2c .9594 .5273 .8031 .026 .031 .024 .024 .015 .009 .012 |
|
Na3a .4411 .4527 .8149 .022 .021 .014 .024 .004 .002 -.002 |
|
Na3b .4298 .9931 .9722 .021 .021 .027 .017 .013 -.002 -.001 |
|
Na3c .0353 .4702 .6401 .027 .029 .023 .025 .010 .009 .003 |
|
Na4a .9637 .9596 .9723 .852 .057 .066 .067 .037 .032 .000 -.002 |
|
Na4b .9828 .9842 .6433 .091 .174 .095 .062 .111 -.053 -.051 |
|
Na4c .0431 .0355 .7974 .923 .054 .050 .074 .054 .043 -.030 -.036 |
|
Al1a .6539 .9027 .9106 .010 .012 .009 .010 .006 .000 .000 |
|
Al1b .1137 .7767 .5822 .011 .013 .012 .010 .007 .001 .000 |
|
Al1c .7631 .6809 .7456 .010 .011 .011 .009 .006 .000 .000 |
|
Al2a .0846 .7536 .9080 .010 .010 .009 .010 .004 -.001 .000 |
|
Al2b .2458 .3301 .5749 .011 .010 .011 .010 .005 .000 .000 |
|
Al2c .3704 .1290 .7440 .010 .011 .012 .008 .006 .000 -.001 |
|
Al3a .2082 .3054 .9106 .012 .014 .014 .010 .008 .002 .000 |
|
Al3b .6702 .9054 .5741 .010 .010 .010 .010 .004 .000 .000 |
|
Al3c .9000 .1992 .7366 .010 .009 .009 .011 .004 .002 .001 |
|
Al4a .6708 .3424 .9092 .011 .009 .011 .011 .005 .000 .001 |
|
Al4b .6874 .3575 .5707 .011 .010 .011 .011 .004 -.001 -.001 |
|
Al4c .2970 .6550 .7435 .012 .013 .012 .012 .008 -.003 -.001 |
|
Si1a .7561 .6722 .8687 .010 .014 .012 .009 .009 .001 .000 |
|
Si1b .6497 .8996 .0344 .011 .013 .009 .010 .005 -.001 -.001 |
|
Si1c .0981 .8031 .7077 .010 .009 .009 .010 .004 -.001 .000 |
|
Si2a .6691 .3381 .0377 .011 .010 .009 .013 .004 -.001 -.001 |
|
Si2b .7044 .3494 .7006 .011 .010 .010 .014 .005 .000 -.001 |
|
Si2c .3173 .6453 .8739 .013 .011 .011 .018 .007 -.001 .001 |
|
Si3a .0836 .7548 .0342 .011 .009 .011 .011 .005 -.001 .000 |
|
Si3b .2349 .3209 .6990 .010 .011 .011 .010 .007 .000 .000 |
|
Si3c .3337 .0967 .8691 .010 .013 .009 .009 .006 -.001 .000 |
|
Si4a .8853 .2266 .8617 .010 .008 .009 .009 .002 .000 .000 |
|
Si4b .7915 .6932 .5333 .010 .012 .012 .008 .007 -.001 .000 |
|
Si4c .6318 .8752 .7000 .010 .011 .010 .010 .005 -.001 .000 |
|
O1a .6450 .4956 .8904 .020 .018 .017 .029 .012 .005 .007 |
|
O1b .4706 .8168 .0524 .023 .017 .014 .033 .005 .008 .004 |
|
O1c .1380 .6819 .7367 .018 .008 .015 .032 .005 .001 .003 |
|
O2a .0509 .2701 .5761 .020 .010 .028 .019 .007 .000 .005 |
|
O2b .3264 .2780 .7433 .016 .022 .020 .013 .015 -.003 -.003 |
|
O2c .2198 .9464 .9038 .024 .019 .016 .026 .001 .000 .000 |
|
O3a .9333 .7126 .8648 .017 .017 .023 .013 .012 -.002 -.001 |
|
O3b .7122 .7785 .0315 .020 .032 .023 .013 .021 .002 .004 |
|
O3c .2431 .9746 .7039 .015 .012 .010 .019 .002 -.003 .001 |
|
O4a .6978 .6869 .8096 .016 .017 .025 .010 .014 -.001 -.001 |
|
O4b .6666 .9723 .9750 .019 .034 .020 .012 .019 .000 -.001 |
|
O4c .0408 .7450 .6471 .018 .015 .020 .010 .001 .001 .000 |
|
O5a .9613 .2582 .8025 .018 .015 .019 .012 .001 .000 -.004 |
|
O5b .2391 .2594 .9741 .021 .030 .035 .010 .025 -.004 -.003 |
|
O5c .6541 .9480 .6406 .019 .033 .024 .008 .020 .004 .000 |
|
O6a .7409 .7882 .9107 .022 .040 .033 .012 .032 -.007 -.005 |
|
O6b .2511 .9696 .5780 .019 .022 .014 .013 .002 .000 .001 |
|
O6c .9604 .8118 .7393 .013 .008 .010 .018 .002 .000 -.001 |
|
O7a .3305 .5029 .9002 .019 .008 .014 .033 .004 .002 .007 |
|
O7b .5086 .1771 .0441 .020 .015 .016 .029 .008 .009 -.001 |
|
O7c .8535 .3275 .7062 .020 .016 .017 .030 .009 .006 .011 |
|
O8a .7786 .0673 .5367 .016 .019 .010 .016 .004 .002 .002 |
|
O8b .0515 .1949 .7026 .018 .014 .026 .015 .011 .003 -.005 |
|
O8c .2563 .2063 .8644 .019 .029 .022 .011 .017 .000 -.001 |
|
O9a .0172 .7179 .9739 .023 .017 .024 .012 -.001 .004 .002 |
|
O9b .2993 .3136 .6399 .016 .014 .022 .011 .009 .000 .001 |
|
O9c .3568 .0564 .8086 .023 .047 .028 .011 .032 -.002 .000 |
|
O10a .8565 .3644 .5501 .025 .013 .017 .044 .007 .003 -.001 |
|
O10b .2581 .4912 .7077 .022 .029 .015 .024 .014 .001 -.003 |
|
O10c .4973 .1766 .8995 .019 .013 .014 .022 .001 -.001 .004 |
|
O11a .8204 .3437 .8732 .019 .016 .016 .024 .009 .004 .003 |
|
O11b .6726 .5094 .5425 .018 .023 .014 .019 .011 -.004 -.002 |
|
O11c .4593 .8218 .7204 .020 .010 .012 .034 .003 .001 -.003 |
|
O12a .4626 .8076 .8920 .028 .011 .018 .051 .005 -.001 -.004 |
|
O12b .8060 .3423 .0743 .017 .018 .016 .022 .012 -.006 -.005 |
|
O12c .7285 .4934 .7375 .022 .023 .011 .028 .006 -.002 -.001 |
|
O13a .7442 .0508 .8650 .018 .022 .010 .014 .003 .001 .000 |
|
O13b .9654 .7277 .5363 .019 .017 .026 .016 .011 -.002 -.003 |
|
O13c .6646 .7301 .6990 .013 .016 .016 .009 .009 -.005 -.002 |
|
O14a .7232 .3582 .9759 .022 .021 .023 .013 .005 -.001 .000 |
|
O14b .6861 .3854 .6399 .029 .040 .039 .016 .025 -.005 -.001 |
|
O14c .3231 .6273 .8106 .034 .046 .063 .006 .036 -.006 -.002 |
|
O15a .0144 .2527 .9060 .016 .009 .024 .012 .006 -.002 .001 |
|
O15b .7580 .7915 .5780 .016 .025 .021 .011 .019 -.002 -.001 |
|
O15c .7510 .0075 .7403 .014 .016 .010 .011 .003 .001 .000 |
|
O16a .1571 .6340 .8917 .024 .013 .012 .047 .006 .005 -.002 |
|
O16b .3588 .5200 .5557 .021 .013 .016 .032 .008 .004 .005 |
|
O16c .5536 .1915 .7193 .020 .011 .011 .036 .005 .005 -.003 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Mg2GeO4 |
| |
Thomas S M, Muller M K, Kahlenberg V, Thomas R, Rhede D, Wirth R, Wunder B |
| |
American Mineralogist 93 (2008) 1282-1294 |
|
Protonation in germanium equivalents of ringwoodite, anhydrous phase B, |
|
and superhydrous phase B |
|
Note: Ge-ringwoodite |
|
_database_code_amcsd 0004619 |
|
8.246 8.246 8.246 90 90 90 *Fd-3m |
|
.125 .125 .125 |
|
atom x y z Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
Mg 0 0 0 .021 .021 .021 .021 -.001 -.001 -.001 |
|
Ge .125 .125 .625 .020 .020 .020 .020 0 0 0 |
|
O .0002 .0002 .7498 .022 .022 .022 .022 -.002 -.002 .002 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Mg14Ge5O24 |
| |
Thomas S M, Muller M K, Kahlenberg V, Thomas R, Rhede D, Wirth R, Wunder B |
| |
American Mineralogist 93 (2008) 1282-1294 |
|
Protonation in germanium equivalents of ringwoodite, anhydrous phase B, |
|
and superhydrous phase B |
|
Note: Ge-anhydrous phase B |
|
_database_code_amcsd 0004620 |
|
14.52 10.231 5.947 90 90 90 Pbam |
|
atom x y z Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
Mg1 0 .5 .5 .006 .009 .003 .006 .002 0 0 |
|
Mg2 0 0 .5 .005 .006 .007 .003 .001 0 0 |
|
Mg3 .1757 .1781 0 .006 .005 .006 .007 -.001 0 0 |
|
Mg4 .3260 .1463 .5 .006 .005 .004 .008 .001 0 0 |
|
Mg5 -.0044 .2517 .2423 .005 .006 .005 .004 0 0 0 |
|
Mg6 .3316 .4190 .2461 .006 .005 .007 .006 0 .001 .001 |
|
Ge1 0 0 0 .004 .005 .003 .005 0 0 0 |
|
Ge2 .1256 .5016 0 .004 .004 .004 .005 0 0 0 |
|
Ge3 .1863 .3250 .5 .006 .006 .006 .006 .001 0 0 |
|
O1 .0836 .3380 0 .006 .009 .004 .006 -.001 0 0 |
|
O2 .4218 .3481 0 .004 .005 .003 .005 -.001 0 0 |
|
O3 .2518 .0031 0 .007 .009 .005 .007 .001 0 0 |
|
O4 .0686 .3299 .5 .005 .005 .005 .005 -.002 0 0 |
|
O5 .4131 .3314 .5 .007 .005 .008 .009 0 0 0 |
|
O6 .2565 -.0220 .5 .006 .005 .005 .009 -.001 0 0 |
|
O7 .0756 .0774 .2235 .005 .006 .005 .004 0 -.001 .001 |
|
O8 .4145 .0812 .2485 .005 .006 .007 .003 -.002 -.001 -.003 |
|
O9 .2427 .2509 .2723 .006 .006 .007 .006 0 .001 0 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Mg10Ge3O14[OH]4 |
| |
Thomas S M, Muller M K, Kahlenberg V, Thomas R, Rhede D, Wirth R, Wunder B |
| |
American Mineralogist 93 (2008) 1282-1294 |
|
Protonation in germanium equivalents of ringwoodite, anhydrous phase B, |
|
and superhydrous phase B |
|
Locality: synthetic |
|
Note: superhydrous phase B Ge-ringwoodite |
|
Note: published bond lengths could not be reproduced |
|
_database_code_amcsd 0004621 |
|
14.202 5.1676 8.8756 90 90 90 Pnn2 |
|
atom x y z |
|
Mg1 .174 .332 -.086 |
|
Mg2A .174 .862 .086 |
|
Mg2B .323 .334 .234 |
|
Mg3A 0 .5 .732 |
|
Mg3B 0 .5 .089 |
|
Mg4A 0 0 .567 |
|
Mg4B 0 0 .234 |
|
Ge1 0 0 -.096 |
|
Ge2 .377 .012 -.092 |
|
O1 .413 .680 .893 |
|
O2 .085 .685 -.113 |
|
O6 .253 .019 -.078 |
|
O3A .257 .006 .244 |
|
O3B .263 .506 .057 |
|
O4A .067 .142 .068 |
|
O4B .419 .647 .268 |
|
O5A .408 .163 .069 |
|
O5B .077 .695 .234 |
|
H1 .300 .600 .100 |
|
H2 .270 .180 .310 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Willhendersonite |
|
Fischer R X, Kahlenberg V, Lengauer C L, Tillmanns E |
| |
American Mineralogist 93 (2008) 1317-1325 |
|
Thermal behavior and structural transformation in the chabazite-type zeolite |
|
willhendersonite, KCaAl3Si3O12*5H2O |
|
Locality: Mayen, Eifel district, Germany |
|
Note: Room temperature |
|
_database_code_amcsd 0004627 |
|
9.248 9.259 9.533 92.313 92.761 89.981 P-1 |
|
atom x y z occ Uiso |
|
K1 .4754 .890 .4712 .23 .049 |
|
K2 .4909 .4542 .8534 .5 .077 |
|
K3 .886 .4882 .4613 .41 .060 |
|
Ca .2002 .2008 .2038 .982 .0162 |
|
Al12a .3432 .0926 .8508 .0128 |
|
Al12b .8886 .3130 .0907 .0130 |
|
Al12c .0905 .8476 .3424 .0126 |
|
Si11a .3127 .8942 .1065 .0130 |
|
Si11b .1082 .3443 .8547 .0124 |
|
Si11c .8504 .1035 .3398 .0130 |
|
O11 .7454 .2443 .9851 .0185 |
|
O12 .6930 .0565 .2683 .0173 |
|
O13 .9740 .3157 .7390 .0160 |
|
O21 .1529 .5125 .8497 .0187 |
|
O22 .4753 .8617 .1663 .0188 |
|
O23 .8277 .1878 .4915 .0166 |
|
O31 .2493 .2505 .8179 .0172 |
|
O32 .9366 .2099 .2381 .0173 |
|
O33 .7864 .0641 .7602 .0182 |
|
O41 .0569 .3044 .0110 .0175 |
|
O42 .3054 .0438 .0209 .0187 |
|
O43 .0574 .0410 .6366 .0169 |
|
Wat1 .2259 .4601 .2606 .038 |
|
Wat2 .4595 .2505 .2399 .041 |
|
Wat3 .2221 .2087 .4583 .038 |
|
Wat4 .4761 .784 .443 .77 .085 |
|
Wat5 .763 .475 .434 .52 .073 |
|
Wat6 .485 .584 .436 .45 .09 |
|
Wat7 .569 .489 .452 .37 .14 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Willhendersonite |
|
Fischer R X, Kahlenberg V, Lengauer C L, Tillmanns E |
| |
American Mineralogist 93 (2008) 1317-1325 |
|
Thermal behavior and structural transformation in the chabazite-type zeolite |
|
willhendersonite, KCaAl3Si3O12*5H2O |
|
Locality: Mayen, Eifel district, Germany |
|
Note: T = 373K |
|
_database_code_amcsd 0004628 |
|
9.205 9.231 9.442 92.550 93.086 90.519 P-1 |
|
atom x y z occ Uiso |
|
K1 .4781 .974 .4832 .427 .064 |
|
K2 .4928 .5576 .140 .096 |
|
K3 .491 .546 .047 .11 .11 |
|
Ca .2048 .2078 .2120 .987 .0201 |
|
Al12a .3463 .0965 .8525 .0152 |
|
Al12b .8924 .3109 .0921 .0156 |
|
Al12c .0895 .8470 .3430 .0153 |
|
Si11a .3117 .8999 .1110 .0154 |
|
Si11b .1114 .3484 .8565 .0149 |
|
Si11c .8509 .1025 .3398 .0147 |
|
O11 .7517 .2362 .9842 .0234 |
|
O12 .6924 .0555 .2649 .0203 |
|
O13 .9738 .3151 .7442 .0193 |
|
O21 .1578 .5169 .8502 .0228 |
|
O22 .4725 .8616 .1723 .0239 |
|
O23 .8245 .1866 .4919 .0211 |
|
O31 .2526 .2543 .8196 .0193 |
|
O32 .9417 .2056 .2386 .0203 |
|
O33 .7884 .0559 .7562 .0217 |
|
O41 .0633 .3110 .0162 .0214 |
|
O42 .3122 .0509 .0267 .0227 |
|
O43 .0614 .0450 .6340 .0201 |
|
Wat1 .2281 .4660 .2773 .054 |
|
Wat2 .4675 .2578 .2507 .055 |
|
Wat3 .2398 .2094 .4727 .048 |
|
Wat4 .2957 .5382 .5874 .82 .091 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Willhendersonite |
|
Fischer R X, Kahlenberg V, Lengauer C L, Tillmanns E |
| |
American Mineralogist 93 (2008) 1317-1325 |
|
Thermal behavior and structural transformation in the chabazite-type zeolite |
|
willhendersonite, KCaAl3Si3O12*5H2O |
|
Locality: Mayen, Eifel district, Germany |
|
Note: T = 423K |
|
_database_code_amcsd 0004629 |
|
9.411 9.411 9.411 91.48 91.48 91.48 R-3 |
|
atom x y z occ Uiso |
|
K1 .5470 .543 .017 .307 .087 |
|
Ca1 0 0 0 .273 .0214 |
|
Ca2 .543 .625 .011 .172 .16 |
|
Ca3 .649 .539 -.051 .052 .04 |
|
Al12 .3294 .0830 .8596 .0232 |
|
Si11 .1002 .3249 .8621 .0222 |
|
O1 .2982 .7098 .0155 .0335 |
|
O2 .1099 .8731 .5090 .0376 |
|
O3 .2513 .2479 .8657 .0343 |
|
O4 -.0155 .0003 .2545 .0271 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
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 |
|
|
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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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|
| |
|
Pauflerite |
| |
Krivovichev S V, Vergasova L P, Britvin S N, Filatov S K, Kahlenberg V, Ananiev V V |
| |
The Canadian Mineralogist 45 (2007) 921-927 |
|
Pauflerite, B-VO(SO4), a new mineral species from the Tolbachik volcano, |
|
Kamchatka Peninsula, Russia |
|
Locality: Great Fissure Tolbachik eruption, Kamchatka Peninsula, Russia |
|
_database_code_amcsd 0006150 |
|
7.3890 6.2740 7.0788 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) |
|
V .33473 .25 .26710 .0082 .0096 .0060 .0091 0 -.0020 0 |
|
S .37696 .75 .36810 .0064 .0063 .0055 .0074 0 -.0006 0 |
|
O1 .3752 .5627 .2434 .0120 .0191 .0055 .0115 -.0005 .0005 -.0019 |
|
O2 .1264 .25 .3324 .0127 .0094 .0139 .0146 0 -.0009 0 |
|
O3 .5448 .75 .4807 .0124 .0084 .0198 .0088 0 -.0029 0 |
|
O4 .2157 .75 .4901 .0125 .0101 .0196 .0078 0 .0018 0 |
|
|
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|
| |
|
Staurolite |
|
Koch-Muller M, Kahlenberg V, Bubenick W, Gottschalk M |
| |
European Journal of Mineralogy 10 (1998) 453-460 |
|
Crystal-structure refinement of synthetic Fe- and Mg-staurolite by |
|
Rietveld analysis of X-ray powder-diffraction data |
|
Sample: Mg-staurolite synthesized at 25 kbar |
|
_database_code_amcsd 0006726 |
|
7.8791 16.5425 5.6329 90 90 90 Ccmm |
|
atom x y z occ Uiso |
|
MgT2 .3877 0 .25 .53 .0155 |
|
AlT2 .3877 0 .25 .04 .0155 |
|
SiT1 .1344 .1672 .25 .98 .0035 |
|
AlT1 .1344 .1672 .25 .02 .0035 |
|
AlM1 .5 .1737 0 .97 .0050 |
|
MgM1 .5 .1737 0 .03 .0050 |
|
AlM2 .2631 .4101 .25 .97 .0060 |
|
MgM2 .2631 .4101 .25 .03 .0060 |
|
AlM3 0 0 0 .43 .0057 |
|
MgM3 0 0 0 .03 .0057 |
|
MgM4 .5 0 0 .22 .0083 |
|
O1 .2361 0 .9770 .0086 |
|
O2 .2559 .1627 .0116 .0044 |
|
O3 .0043 .0856 .25 .0068 |
|
O4 .0205 .2508 .25 .0047 |
|
O5 .5253 .0934 .25 .0047 |
|
|
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|
| |
|
Staurolite |
|
Koch-Muller M, Kahlenberg V, Bubenick W, Gottschalk M |
| |
European Journal of Mineralogy 10 (1998) 453-460 |
|
Crystal-structure refinement of synthetic Fe- and Mg-staurolite by |
|
Rietveld analysis of X-ray powder-diffraction data |
|
Sample: Fe-staurolite synthesized at 25 kbar |
|
_database_code_amcsd 0006727 |
|
7.8719 16.6231 5.6583 90 90 90 Ccmm |
|
atom x y z occ Uiso |
|
FeT2 .3942 0 .25 .71 .0149 |
|
AlT2 .3942 0 .25 .15 .0149 |
|
SiT1 .1324 .1654 .25 .95 .0039 |
|
AlT1 .1324 .1654 .25 .05 .0039 |
|
AlM1 .5 .1734 0 .97 .0050 |
|
FeM1 .5 .1734 0 .03 .0050 |
|
AlM2 .2681 .4106 .25 .97 .0060 |
|
FeM2 .2681 .4106 .25 .03 .0060 |
|
AlM3 0 0 0 .48 .0065 |
|
FeM4 .5 0 0 .05 .0135 |
|
O1 .2352 0 .9667 .0096 |
|
O2 .2532 .1614 .0143 .0060 |
|
O3 .0011 .0882 .25 .0084 |
|
O4 .0192 .2463 .25 .0059 |
|
O5 .5317 .0989 .25 .0059 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Staurolite |
|
Koch-Muller M, Kahlenberg V, Bubenick W, Gottschalk M |
| |
European Journal of Mineralogy 10 (1998) 453-460 |
|
Crystal-structure refinement of synthetic Fe- and Mg-staurolite by |
|
Rietveld analysis of X-ray powder-diffraction data |
|
Sample: Fe-staurolite synthesized at 5 kbar |
|
Note: These coordinates do not reproduce the reported bond lengths, but |
|
Koch-Muller tells me that the coordinates are correct, and the reported |
|
bond lengths were incorrect. |
|
_database_code_amcsd 0006728 |
|
7.8783 16.6172 5.6591 90 90 90 Ccmm |
|
atom x y z occ Uiso |
|
FeT2 .3952 0 .25 .78 .0149 |
|
AlT2 .3952 0 .25 .08 .0149 |
|
SiT1 .1307 .1648 .25 .95 .0039 |
|
AlT1 .1307 .1648 .25 .05 .0039 |
|
AlM1 .5 .1752 0 .97 .0050 |
|
FeM1 .5 .1752 0 .03 .0050 |
|
AlM2 .2696 .4105 .25 .97 .0060 |
|
FeM2 .2696 .4105 .25 .03 .0060 |
|
AlM3 0 0 0 .52 .0065 |
|
FeM4 .5 0 0 .01 .0135 |
|
O1 .2405 0 .9661 .0096 |
|
O2 .2544 .1626 .0138 .0060 |
|
O3 .0000 .0864 .25 .0084 |
|
O4 .0222 .2443 .25 .0059 |
|
O5 .5302 .0987 .25 .0059 |
|
|
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|
| |
|
Srebrodolskite |
|
Kahlenberg V, Fischer R X |
| |
European Journal of Mineralogy 12 (2000) 129-135 |
|
Crystal growth and cation distribution in doped dicalcium ferrite |
|
Ca2(Fe1-xMex)2O5 (Me=Al,Ga) |
|
Sample: Me = Al |
|
_database_code_amcsd 0006826 |
|
5.420 14.743 5.597 90 90 90 Pnma |
|
atom x y z occ Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
Fe 1/2 1/2 1/2 .0032 .0013 .0068 .0013 -.0005 .0001 .0002 |
|
FeT .5532 1/4 .4328 .865 .0021 .0028 .0009 .0023 0 .0001 0 |
|
AlT .5532 1/4 .4328 .135 .0021 .0028 .0009 .0023 0 .0001 0 |
|
Ca .5177 .3919 .9762 .0050 .0081 .0031 .0036 .0001 .0011 -.0010 |
|
O1 .4768 .3588 .5720 .0066 .0105 .0044 .0047 .0000 -.0004 .0023 |
|
O2 .3992 1/4 .1277 .0051 .0054 .0050 .0047 0 -.0031 0 |
|
O3 .7386 .5156 .7612 .0044 .0038 .0068 .0024 .0020 -.0022 -.0006 |
|
|
| Download AMC data (View Text File)
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|
| |
|
Srebrodolskite |
|
Kahlenberg V, Fischer R X |
| |
European Journal of Mineralogy 12 (2000) 129-135 |
|
Crystal growth and cation distribution in doped dicalcium ferrite |
|
Ca2(Fe1-xMex)2O5 (Me=Al,Ga) |
|
Sample: Me = Ga |
|
_database_code_amcsd 0006827 |
|
5.420 14.721 5.599 90 90 90 Pnma |
|
atom x y z occ Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
Fe 1/2 1/2 1/2 .875 .0035 .0022 .0065 .0017 -.0003 .0001 .0004 |
|
Ga 1/2 1/2 1/2 .125 .0035 .0022 .0065 .0017 -.0003 .0001 .0004 |
|
FeT .5515 1/4 .4326 .570 .0027 .0037 .0012 .0027 0 0 0 |
|
GaT .5515 1/4 .4326 .430 .0027 .0037 .0012 .0027 0 0 0 |
|
Ca .5180 .3919 .9756 .0057 .0086 .0036 .0047 .0000 .0011 -.0010 |
|
O1 .4745 .3586 .5734 .0068 .0120 .0020 .0062 -.0010 .0004 .0020 |
|
O2 .4003 1/4 .1260 .0049 .0044 .0051 .0062 0 -.0026 0 |
|
O3 .7387 .5155 .7615 .0052 .0043 .0081 .0026 .0010 -.0028 -.0006 |
|
|
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|
| |
|
Foitite |
|
Kahlenberg V, Velickov B |
| |
European Journal of Mineralogy 12 (2000) 947-953 |
|
Structural investigations on a synthetic alkali-free |
|
hydrogen-deficient Fe-tourmaline (foitite) |
|
_database_code_amcsd 0006843 |
|
15.964 15.964 7.119 90 90 120 R3m |
|
atom x y z occ Uiso |
|
FeY .9378 .0622 .5519 .527 .009 |
|
AlY .9378 .0622 .5519 .473 .009 |
|
AlZ .7385 .7020 .5365 .006 |
|
SiT .8104 .8083 .9282 .008 |
|
B .1102 .8898 .3817 .008 |
|
O1 0 0 .7037 .42 .027 |
|
OH1 0 0 .7037 .58 .027 |
|
O2 .0619 .9381 .4204 .016 |
|
Oh3 .8673 .1327 .4333 .013 |
|
O4 .0943 .9057 .9953 .012 |
|
O5 .9051 .0949 .0194 .011 |
|
O6 .8138 .8027 .7018 .009 |
|
O7 .7139 .7146 .0047 .008 |
|
O8 .7292 .7901 .3666 .009 |
|
H3 .869 .131 .300 .030 |
|
|
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|
| |
|
CaAl1.8Fe0.2O4 |
| |
Kahlenberg V |
| |
European Journal of Mineralogy 13 (2001) 403-410 |
|
On the Al/Fe substitution in iron doped monocalcium |
|
aluminate - the crystal structure of CaAl1.8Fe0.2O4 |
|
_database_code_amcsd 0006865 |
|
8.758 8.112 15.311 90 90.21 90 P2_1/n |
|
atom x y z occ Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
Ca1 .2401 .0352 .0891 .0113 .0120 .0093 .0128 .0006 .0042 .0015 |
|
Ca2 .2681 .4697 .0716 .0137 .0122 .0134 .0155 .0019 -.0011 .0012 |
|
Ca3 .7396 .5282 .2470 .0187 .0168 .0183 .0212 .0003 .0003 -.0010 |
|
AlT1 .4236 .3270 .2384 .926 .0078 .0079 .0088 .0067 -.0013 .0002 -.0005 |
|
FeT1 .4236 .3270 .2384 .074 .0078 .0079 .0088 .0067 -.0013 .0002 -.0005 |
|
AlT2 .4197 .7261 .2332 .904 .0084 .0068 .0111 .0075 .0006 .0016 .0006 |
|
FeT2 .4197 .7261 .2332 .096 .0084 .0068 .0111 .0075 .0006 .0016 .0006 |
|
AlT3 .5983 .8290 .0781 .898 .0076 .0077 .0080 .0073 .0015 .0013 .0001 |
|
FeT3 .5983 .8290 .0781 .102 .0076 .0077 .0080 .0073 .0015 .0013 .0001 |
|
AlT4 .6120 .2222 .0809 .911 .0090 .0070 .0126 .0077 -.0008 .0014 -.0010 |
|
FeT4 .6120 .2222 .0809 .089 .0090 .0070 .0126 .0077 -.0008 .0014 -.0010 |
|
AlT5 .9358 .7294 .0915 .887 .0075 .0057 .0107 .0061 .0007 .0009 .0002 |
|
FeT5 .9358 .7294 .0915 .113 .0075 .0057 .0107 .0061 .0007 .0009 .0002 |
|
AlT6 .9388 .3344 .0922 .924 .0083 .0077 .0086 .0088 .0010 .0015 .0006 |
|
FeT6 .9388 .3344 .0922 .076 .0083 .0077 .0086 .0088 .0010 .0015 .0006 |
|
O1 .0775 .2396 .0240 .0121 .0125 .0131 .0109 .0020 .0042 .0017 |
|
O2 .0177 .5312 .1114 .0169 .0186 .0141 .0181 -.0006 -.0022 .0004 |
|
O3 .0550 .8667 .1487 .0161 .0176 .0173 .0136 -.0049 .0008 -.0001 |
|
O4 .2476 .2447 .2025 .0141 .0102 .0165 .0156 .0011 .0013 -.0001 |
|
O5 .4339 .2588 .0274 .0139 .0126 .0149 .0143 .0028 .0011 -.0023 |
|
O6 .4305 .8555 .1406 .0155 .0160 .0165 .0154 .0034 .0033 .0041 |
|
O7 .4341 .5249 .1878 .0182 .0239 .0159 .0148 -.0008 .0014 -.0002 |
|
O8 .5847 .2270 .1958 .0168 .0134 .0256 .0112 .0058 .0030 .0013 |
|
O9 .6795 .0234 .0542 .0168 .0150 .0140 .0214 .0008 .0068 -.0014 |
|
O10 .7552 .3598 .0465 .0169 .0188 .0126 .0194 -.0013 .0019 .0030 |
|
O11 .7462 .7276 .1349 .0158 .0131 .0209 .0136 .0022 .0015 .0030 |
|
O12 .9193 .2465 .1972 .0154 .0116 .0238 .0108 -.0004 -.0010 .0036 |
|
|
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|
| |
|
Na1.55K.45Si2O5 |
| |
Rakic S, Kahlenberg V |
| |
European Journal of Mineralogy 13 (2001) 1215-1221 |
|
The crystal structure of a mixed alkali phyllosilicate with |
|
composition Na1.55K0.45Si2O5 |
|
_database_code_amcsd 0006920 |
|
4.845 8.647 11.992 90 90.31 90 P2_1/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) |
|
NaM1 .7474 .8594 -.5369 .55 .0227 .019 .023 .026 .000 -.004 -.001 |
|
KM1 .7474 .8594 -.5369 .45 .0227 .019 .023 .026 .000 -.004 -.001 |
|
NaM2 .7531 .3991 -.4486 .0237 .015 .031 .025 -.003 .002 -.005 |
|
Si1 .8016 .3255 -.1748 .0163 .013 .019 .017 -.001 .001 .001 |
|
Si2 .2976 .4758 -.2840 .0147 .011 .017 .016 .001 .003 .001 |
|
O1 .2408 .4221 -.4089 .0313 .022 .046 .026 .008 -.003 -.002 |
|
O2 .7313 .3305 -.0461 .0230 .018 .026 .025 -.003 .006 .006 |
|
O3 .2381 .6595 -.2614 .0250 .024 .030 .021 .015 .000 .000 |
|
O4 .6251 .4503 -.2503 .0270 .028 .022 .031 -.004 -.001 -.003 |
|
O5 .1227 .3789 -.1895 .0263 .026 .031 .022 -.002 -.002 -.003 |
|
|
| Download AMC data (View Text File)
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|
| |
|
Chloritoid |
|
Koch-Muller M, Kahlenberg V, Schmidt C, Wirth R |
| |
Physics and Chemistry of Minerals 27 (2000) 703-712 |
|
Location of OH groups and oxidation processes in triclinic chloritoid |
|
_database_code_amcsd 0008491 |
|
5.4744 5.4766 9.1505 83.53 76.68 60.06 P-1 |
|
atom x y z occ Uiso |
|
AlM1A 0 0 0 .844 .009 |
|
FeM1A 0 0 0 .156 .009 |
|
AlM2A 0 .5 .5 .004 |
|
FeM1B .3304 -.6622 -.0012 .3505 .009 |
|
MnM1B .3304 -.6622 -.0012 .3505 .009 |
|
MgM1B .3304 -.6622 -.0012 .299 .009 |
|
AlM2B1 0 0 .5 .004 |
|
AlM2B2 .5 .5 .5 .005 |
|
SiT .4272 -.0001 -.3127 .005 |
|
O1A .0284 -.3046 -.1065 .012 |
|
H1A .0284 -.3046 -.1065 .012 |
|
O1B .7234 -.6954 -.1012 .013 |
|
H1B .7234 -.6954 -.1012 .013 |
|
O1C .3529 .0013 -.1280 .009 |
|
O2A .1263 .1619 -.3760 .005 |
|
O2B .6151 -.3252 -.3756 .004 |
|
O2C .6142 -.8373 -.3747 .004 |
|
O2D .1300 -.3325 -.4042 .005 |
|
|
| Download AMC data (View Text File)
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|
| |
|
Na2Si2O5 |
| |
Rakic S, Kahlenberg V, Weidenthaler C, Zibrowius B |
| |
Physics and Chemistry of Minerals 29 (2002) 477-484 |
|
Structural characterization of high-pressure C-Na2Si2O5 |
|
by single-crystal diffraction and 29Si MAS NMR |
|
_database_code_amcsd 0008657 |
|
4.8521 23.9793 8.1410 90 90.15 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) |
|
Na1 .2299 .26138 .5247 .0244 .0240 .0246 .0247 .0009 .0008 .0049 |
|
Na2 .2743 .51408 .3548 .0215 .0215 .0208 .0221 .0001 .0015 .0024 |
|
Na3 .2534 .47281 -.1019 .0225 .0219 .0248 .0208 .0018 .0002 .0031 |
|
Na4 .7548 .28108 .2783 .0229 .0211 .0266 .0209 .0006 .0005 .0027 |
|
Si1 .2961 .36325 .1966 .0146 .0136 .0166 .0135 .0002 .0012 .0002 |
|
Si2 .6843 .34077 .6429 .0145 .0134 .0156 .0145 .0002 .0001 .0000 |
|
Si3 .1831 .40821 .5373 .0145 .0132 .0156 .0147 .0002 .0008 .0003 |
|
Si4 .7948 .38941 -.0185 .0152 .0135 .0183 .0137 .0001 .0002 .0003 |
|
O1 .1210 .3844 .0352 .0195 .0165 .0243 .0176 .0006 .0010 .0021 |
|
O2 .2339 .3015 .2523 .0199 .0196 .0195 .0206 .0007 .0002 .0018 |
|
O3 .6209 .3690 .1429 .0184 .0172 .0221 .0159 .0002 .0011 .0006 |
|
O4 .2440 .4105 .3392 .0182 .0204 .0182 .0159 .0002 .0022 .0002 |
|
O5 .7431 .3414 -.1590 .0192 .0220 .0189 .0166 .0005 .0006 .0015 |
|
O6 .7456 .2819 .5655 .0184 .0194 .0179 .0179 .0001 .0002 .0002 |
|
O7 .3573 .3561 .6162 .0182 .0160 .0187 .0199 .0004 .0001 .0020 |
|
O8 -.1423 .3920 .5597 .0180 .0189 .0172 .0180 .0004 .0011 .0012 |
|
O9 .2452 .4667 .6166 .0183 .0196 .0203 .0149 .0004 .0002 .0005 |
|
O10 .7336 .4511 -.0767 .0195 .0198 .0192 .0195 .0022 .0002 .0006 |
|
|
| Download AMC data (View Text File)
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|
| |
|
Na2Si3O7 |
| |
Kruger H, Kahlenberg V, Friese K |
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Acta Crystallographica B62 (2006) 440-446 |
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Na2Si3O7: an incommensurate structure with crenel-type modulation functions, |
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refined from a twinned crystal |
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_database_code_amcsd 0009936 |
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20.416 6.4987 4.9294 90 90.26 90 C2/c |
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atom x y z occ Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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Na .29570 .3515 .2653 .0263 .0372 .0234 .0184 -.0012 .0011 -.0022 |
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Si1 .13414 .3581 .2013 .0218 .0243 .0201 .0208 -.0023 .0034 -.0010 |
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Si2 0 .1359 .1855 .5 .0177 .0217 .0184 .0130 .0008 .0016 .0005 |
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O1 .35972 .0666 .1199 .0283 .040 .0226 .0225 .0010 .0030 -.0010 |
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O2 .19026 .1984 .2567 .0216 .0310 .0210 .0129 .0032 -.0023 -.0020 |
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O3 -.0137 -.0607 .3781 .5 .0303 .052 .027 .012 -.009 .001 .005 |
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O4 .06199 .2664 .2426 .0273 .0260 .028 .028 -.0037 .000 .004 |
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Dmitryivanovite |
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Lazic B, Kahlenberg V, Konzett J |
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Zeitschrift fur Kristallographie 222 (2007) 690-695 |
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Structural studies on a stuffed framework high pressure polymorph of CaAl2O4 |
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Locality: synthetic |
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_database_code_amcsd 0011130 |
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7.97187 8.62844 10.26276 90 94.801 90 P2_1/c |
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atom x y z Biso |
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Ca1 .5337 .2431 .3535 .17 |
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Ca2 -.0051 .2154 .3731 .17 |
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Al1 .2937 .3947 .1184 .20 |
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Al2 .6951 .4048 .1091 .20 |
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Al3 .8221 .5566 .3612 .20 |
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Al4 .2236 .5605 .3666 .20 |
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O1 .3492 .4341 .2826 .83 |
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O2 .7326 .4258 .4654 .83 |
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O3 .1529 .2443 .0732 .83 |
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O4 .4886 .3409 .0677 .83 |
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O5 .2184 .5627 .0383 .83 |
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O6 .7153 .5745 .2050 .83 |
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O7 .7675 .2441 .2051 .83 |
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O8 .0222 .4851 .3305 .83 |
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Piypite |
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Kahlenberg V, Piotrowski A, Giester G |
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Mineralogical Magazine 64 (2000) 1099-1108 |
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Crystal structure of Na4[Cu4O2(SO4)4]*MeCl (Me: Na, Cu, vac) - the synthetic |
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Na-analogue of piypite (caratiite) |
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Locality; synthetic |
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_database_code_amcsd 0014554 |
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18.451 18.451 4.9520 90 90 90 *P4/n |
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.25 -.25 0 |
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atom x y z occ Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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Na1 .60386 .27820 .01600 .0301 .0195 .0254 .0453 .0045 .0008 .0004 |
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Na2 .10444 .27925 .4694 .0306 .0197 .0291 .0431 .0067 .0002 -.0084 |
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Cu1 .05189 .05935 .47175 .0124 .0148 .0145 .0080 -.0028 .0003 .0003 |
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Cu2 .55123 .05974 .97817 .0129 .0151 .0146 .0091 -.0028 .0001 .0009 |
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S1 .41831 .34183 .9690 .0134 .0154 .0132 .0117 -.0020 -.0020 .0009 |
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O2 .3927 .4008 .1495 .0209 .0204 .0283 .0138 -.0011 -.0014 -.0073 |
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O4 .4008 .3621 .6823 .0186 .0234 .0219 .0104 -.0066 -.0026 .0009 |
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O7 .1661 .4967 .9976 .0265 .0247 .0152 .0397 -.0039 .0041 -.0066 |
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O9 .2253 .3799 .0261 .0284 .0209 .0333 .0309 .0126 -.0106 -.0073 |
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S2 .91906 .34094 .4896 .0134 .0154 .0135 .0114 -.0026 .0006 .0002 |
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O3 .6015 .3911 .3315 .0216 .0288 .0197 .0161 -.0008 -.0092 .0018 |
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O5 .9040 .3615 .2015 .0233 .0313 .0271 .0114 -.0102 -.0022 .0013 |
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O6 .6651 .4972 .4698 .0238 .0247 .0164 .0303 -.0038 .0005 -.0004 |
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O8 .7273 .3819 .4617 .0263 .0169 .0324 .0297 .0078 .0058 .0003 |
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O1 .4996 .5088 .2501 .0131 .0142 .0180 .0073 -.0012 -.0006 -.0001 |
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NaMe1 .75 .25 .5 .26 .0328 .0415 .0415 .0153 0 0 0 |
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CuMe1 .75 .25 .5 .37 .0328 .0415 .0415 .0153 0 0 0 |
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NaMe2 .25 .25 .0043 .26 .0325 .0404 .0404 .0166 0 0 0 |
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CuMe2 .25 .25 .0043 .37 .0325 .0404 .0404 .0166 0 0 0 |
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Cl1 .75 .25 0 .0300 .0173 .0173 .0554 0 0 0 |
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Cl2 .25 .25 .5068 .0301 .0174 .0174 .0556 0 0 0 |
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Na6 O19 Si8 |
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Kruger H, Kahlenberg V, Kaindl R |
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Solid State Sciences 7 (2005) 1390-1396 |
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Structural studies on Na6Si8O19 - a monophyllosilicate with a |
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new type of layered silicate anion |
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_cod_database_code 1101079 |
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_database_code_amcsd 0018284 |
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4.9038 23.481 15.392 90.00 90.140 90.00 P2_1/c |
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atom x y z Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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Si1 .2017 .19407 -.36169 .0158 .0146 .0115 .0215 .0005 -.0002 .0012 |
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Si2 .8047 .13559 -.08868 .0161 .0157 .0119 .0206 .0012 -.0005 -.0002 |
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Si3 -.2091 -.00669 -.35632 .0155 .0144 .0101 .0220 .0009 .0000 .0012 |
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Si4 -.8027 -.15861 -.32271 .0156 .0158 .0097 .0214 .0002 .0000 .0003 |
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Si5 -.6996 .06614 -.32601 .0154 .0153 .0102 .0206 .0007 .0008 .0013 |
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Si6 .3025 .06179 -.12038 .0153 .0149 .0107 .0203 -.0008 -.0007 -.0004 |
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Si7 .7039 .21609 -.24782 .0154 .0143 .0104 .0215 .0007 -.0004 -.0008 |
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Si8 -.3025 -.10513 -.23390 .0158 .0150 .0131 .0192 -.0001 .0001 -.0008 |
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Na1 -.2649 -.13877 -.45721 .0237 .0235 .0197 .0278 .0009 -.0018 -.0024 |
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Na2 .2641 .18015 .03201 .0227 .0240 .0138 .0304 .0001 -.0032 -.0001 |
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Na3 .2376 -.09973 -.10507 .0244 .0222 .0200 .0311 .0009 .0004 .0004 |
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Na4 -.7403 -.05027 -.47259 .0239 .0238 .0197 .0282 .0002 -.0013 .0024 |
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Na5 .7396 .27056 .00744 .0257 .0262 .0153 .0357 -.0013 .0017 -.0007 |
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Na6 .7655 -.01678 -.07289 .0235 .0204 .0148 .0352 .0012 -.0022 -.0014 |
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O1 -.3903 .0523 -.3552 .0213 .017 .016 .031 -.0005 .001 .002 |
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O2 .8905 .2114 -.3339 .0206 .015 .024 .023 -.001 -.0007 .003 |
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O3 -.8926 .0145 -.3598 .0218 .016 .017 .032 -.0005 .000 .000 |
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O4 -.2666 -.0421 -.4412 .0221 .022 .018 .026 -.003 .003 -.004 |
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O5 -.7288 .0710 -.2238 .0253 .030 .024 .022 -.001 .002 -.002 |
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O6 .2126 .1246 -.3727 .0215 .025 .013 .026 .0020 -.003 .0030 |
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O7 .2714 .2782 .0476 .0201 .022 .016 .022 .0005 .004 -.0005 |
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O8 .1160 .1120 -.0762 .0193 .016 .016 .026 -.0004 .001 -.0048 |
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O9 -.1192 -.1455 -.2979 .0220 .018 .016 .031 -.0020 -.001 -.0040 |
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O10 .3921 .2117 -.2798 .0235 .017 .028 .025 -.002 .000 -.006 |
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O11 -.2612 -.0392 -.2650 .0230 .023 .019 .027 .000 .003 .003 |
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O12 -.6216 -.1220 -.2528 .0243 .016 .033 .024 -.002 .001 -.007 |
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O13 -.2426 -.1091 -.1328 .0211 .021 .016 .026 -.001 -.002 -.0011 |
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O14 .6170 .0774 -.0933 .0206 .017 .015 .030 .0004 -.002 .0006 |
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O15 .7363 .1738 -.0072 .0208 .022 .016 .025 .0033 .003 -.0030 |
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O16 -.7489 -.14524 -.4213 .0201 .023 .011 .026 .0043 .000 -.0022 |
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O17 .2387 .00032 -.0838 .0210 .021 .012 .030 -.0031 -.002 .0001 |
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O18 .7768 .1650 -.1833 .0260 .028 .023 .027 .002 -.001 .004 |
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O19 -.7496 -.2257 -.3032 .0280 .028 .021 .035 .002 -.001 .006 |
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|
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K2Cu5Cl8(OH)4*2H2O |
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Kahlenberg V |
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Zeitschrift fur Anorganische und Allgemeine Chemie 630 (2004) 900-903 |
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On the crystal structure of K2Cu5Cl8(OH)4*2H2O |
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_database_code_amcsd 0015820 |
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11.6424 6.5639 11.7710 90 91.09 90 P2_1/c |
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atom x y z Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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K .9175 .0925 .6780 .046 .0356 .0529 .0493 .0021 -.0036 -.0024 |
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Cu1 .5 .5 0 .022 .0237 .0244 .0167 .0030 -.0009 -.0021 |
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Cu2 .71640 .50068 .80284 .025 .0197 .0293 .0259 .0013 -.0003 .0043 |
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Cu3 .48728 .33757 .74103 .020 .0248 .0176 .0190 -.0024 -.0032 .0005 |
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Cl1 .36133 .5905 .86404 .024 .0232 .0279 .0210 .0017 -.0012 .0009 |
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Cl2 .37443 .3482 .57880 .027 .0313 .0272 .0229 -.0001 -.0067 .0008 |
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Cl3 .8525 .3633 .9128 .040 .0267 .0557 .0380 .0072 -.0036 .0151 |
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Cl4 .8368 .6136 .6727 .043 .0296 .0617 .0371 -.0029 .0056 .0139 |
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O1 .5821 .5815 .7056 .020 .019 .018 .022 .001 -.001 -.000 |
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O2 .5860 .3563 .8826 .021 .022 .024 .016 .002 -.001 -.002 |
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O3 .9270 .8822 .9046 .063 .060 .058 .072 -.006 .007 -.008 |
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H1 .620 .604 .643 .05 |
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H2 .621 .257 .903 .05 |
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H3a .885 .860 .965 .05 |
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H3b .960 .993 .907 .05 |
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|
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|
| |
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