|
Faujasite-Na |
 |
Baur W H |
 |
American Mineralogist 49 (1964) 697-704 |
|
On the cation and water positions in faujasite |
|
_database_code_amcsd 0000128 |
|
24.74 24.74 24.74 90 90 90 *Fd3m |
|
.125 .125 .125 |
|
atom x y z occ Biso |
|
Si .12544 .94655 .03626 .7 1.2 |
|
Al .12544 .94655 .03626 .3 1.2 |
|
Na .0699 .0699 .0699 .150 2.6 |
|
Ca .0699 .0699 .0699 .075 2.6 |
|
O1 .1742 .1742 .9680 2.8 |
|
O2 .1773 .1773 .3232 2.5 |
|
O3 .2527 .2527 .1435 2.5 |
|
O4 .1053 .8947 0 2.8 |
|
OH5 .1673 .1673 .1673 3.2 |
|
OH6 .272 .272 .272 .333 3.9 |
|
|
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|
| |
|
Vauxite |
|
Baur W H, Rama Rao B |
|
American Mineralogist 53 (1968) 1025-1033 |
|
The crystal structure and the chemical composition of vauxite |
|
_database_code_amcsd 0000176 |
|
9.13 11.59 6.14 98.3 92.0 108.4 P-1 |
|
atom x y z Biso |
|
Fe1 0 0 0 1.1 |
|
Fe2 0 .5 0 .6 |
|
Al1 .667 .291 .187 .6 |
|
Al2 0 .5 .5 .5 |
|
Al3 .5 .5 0 .5 |
|
P1 .990 .264 .215 .7 |
|
P2 .310 .639 .291 .5 |
|
Op1 .812 .208 .202 .8 |
|
Op2 .035 .329 .015 .9 |
|
Op3 .046 .353 .429 .8 |
|
Op4 .063 .160 .211 1.2 |
|
Op5 .137 .571 .296 .6 |
|
Op6 .625 .285 .483 .7 |
|
Op7 .329 .725 .121 .8 |
|
Op8 .396 .546 .228 .8 |
|
OH9 .532 .384 .165 .9 |
|
OH10 .838 .448 .258 .7 |
|
Wat11 .768 .961 .142 1.5 |
|
Wat12 .058 .907 .276 2.7 |
|
Wat13 .502 .136 .120 1.0 |
|
Wat14 .694 .620 .143 1.1 |
|
Wat15 .380 .958 .341 1.9 |
|
Wat16 .706 .808 .468 1.5 |
|
|
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|
| |
|
Pseudolaueite |
|
Baur W H |
|
American Mineralogist 54 (1969) 1312-1323 |
|
A comparison of the crystal structures of pseudolaueite and laueite |
|
_database_code_amcsd 0000193 |
|
9.647 7.428 10.194 90 104.63 90 P2_1/a |
|
atom x y z Biso |
|
Mn 0 0 0 1.3 |
|
Fe .2466 .1294 .5015 .6 |
|
P .5117 .3753 .6823 .8 |
|
O1 .1607 .1001 .6585 1.0 |
|
O2 .4368 .2138 .6033 1.0 |
|
O3 .0322 .1554 .8357 1.2 |
|
O4 .0734 .0495 .3592 1.2 |
|
OH5 .6774 .1205 .4805 1.0 |
|
Wat6 .3400 .1676 .3321 2.2 |
|
Wat7 .2461 .9636 .0818 2.2 |
|
Wat8 .0169 .2330 .1276 1.7 |
|
Wat9 .3702 .0573 .8817 1.8 |
|
|
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|
| |
|
Forsterite |
|
Baur W H |
|
American Mineralogist 57 (1972) 709-731 |
|
Computer-simulated crystal structures of observed and hypothetical Mg2SiO4 |
|
polymorphs of low and high density |
|
_database_code_amcsd 0000276 |
|
4.79 10.19 5.85 90 90 90 Pbnm |
|
atom x y z |
|
Si .0945 .4078 .25 |
|
Mg1 0 0 0 |
|
Mg2 .0056 .2632 .75 |
|
O1 .2499 .0907 .75 |
|
O2 .2832 .0578 .25 |
|
O3 .2312 .3370 .4707 |
|
|
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|
| |
|
Wadsleyite |
|
Baur W H |
|
American Mineralogist 57 (1972) 709-731 |
|
Computer-simulated crystal structures of observed and hypothetical Mg2SiO4 |
|
Polymorphs of low and high density |
|
_database_code_amcsd 0000277 |
|
8.16 11.68 5.71 90 90 90 Ibmm |
|
atom x y z |
|
Si .1303 .1255 .25 |
|
Mg1 .2297 0 .75 |
|
Mg2 .25 .25 .75 |
|
Mg3 0 .3701 0 |
|
O1 .0300 0 .25 |
|
O2 .4799 0 .75 |
|
O3 .0040 .2348 .25 |
|
O4 .2557 .3751 .0168 |
|
|
| Download AMC data (View Text File)
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|
| |
|
Ringwoodite |
|
Baur W H |
|
American Mineralogist 57 (1972) 709-731 |
|
Computer-simulated crystal structures of observed and hypothetical Mg2SiO4 |
|
polymorphs of low and high density |
|
normal |
|
_database_code_amcsd 0000278 |
|
8.12 8.12 8.12 90 90 90 *Fd3m |
|
.125 .125 .125 |
|
atom x y z |
|
Si .125 .125 .125 |
|
Mg .5 .5 .5 |
|
O .2416 .2416 .2416 |
|
|
| Download AMC data (View Text File)
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|
| |
|
Ringwoodite |
|
Baur W H |
|
American Mineralogist 57 (1972) 709-731 |
|
Computer-simulated crystal structures of observed and hypothetical Mg2SiO4 |
|
polymorphs of low and high density |
|
inverse |
|
_database_code_amcsd 0000279 |
|
8.17 8.17 8.17 90 90 90 *Fd3m |
|
.125 .125 .125 |
|
atom x y z occ |
|
Si .5 .5 .5 .5 |
|
Mg1 .5 .5 .5 .5 |
|
Mg2 .125 .125 .125 |
|
O .2630 .2630 .2630 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Mg2SiO4 |
| |
Baur W H |
|
American Mineralogist 57 (1972) 709-731 |
|
Computer-simulated crystal structures of observed and hypothetical Mg2SiO4 |
|
polymorphs of low and high density |
|
Model I |
|
_database_code_amcsd 0000280 |
|
10.11 5.77 4.70 90 90. 90 P2/m |
|
atom x y z |
|
Si1 .8420 .5 .8752 |
|
Si2 .3226 0 .8824 |
|
Mg1 .5 .5 0 |
|
Mg2 0 0 .5 |
|
Mg3 0 .5 .5 |
|
Mg4 .5 0 .5 |
|
Mg5 .2482 .2527 .4990 |
|
O1 .3154 .5 .2105 |
|
O2 .1642 .5 .7757 |
|
O3 .8305 0 .2334 |
|
O4 .3330 0 .2309 |
|
O5 .0851 .2601 .2287 |
|
O6 .5932 .2281 .2210 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Mg2SiO4 |
| |
Baur W H |
|
American Mineralogist 57 (1972) 709-731 |
|
Computer-simulated crystal structures of observed and hypothetical Mg2SiO4 |
|
polymorphs of low and high density |
|
Model II |
|
_database_code_amcsd 0000281 |
|
10.05 5.75 4.87 90 90.0 90 C2/m |
|
atom x y z |
|
Si .3330 0 .8987 |
|
Mg1 0 0 0 |
|
Mg2 .5 0 .5 |
|
Mg3 .25 .25 .5 |
|
O1 .8194 0 .2220 |
|
O2 .3341 0 .2353 |
|
O3 .0908 .2703 .2253 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Mg2SiO4 |
| |
Baur W H |
|
American Mineralogist 57 (1972) 709-731 |
|
Computer-simulated crystal structures of observed and hypothetical Mg2SiO4 |
|
polymorphs of low and high density |
|
Model III |
|
_database_code_amcsd 0000282 |
|
10.03 5.77 4.52 90 90.0 90 C2/m |
|
atom x y z |
|
Si .3309 0 .8538 |
|
Mg1 0 0 .5 |
|
Mg2 .5 0 .5 |
|
Mg3 .25 .25 .5 |
|
O1 .8292 0 .2219 |
|
O2 .3337 0 .2163 |
|
O3 .0864 .2606 .2196 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Mg2SiO4 |
| |
Baur W H |
|
American Mineralogist 57 (1972) 709-731 |
|
Computer-simulated crystal structures of observed and hypothetical Mg2SiO4 |
|
polymorphs of low and high density |
|
Sr2PbO4 structure |
|
_database_code_amcsd 0000283 |
|
4.98 8.85 2.75 90 90 90 Pbam |
|
atom x y z |
|
Si 0 0 0 |
|
Mg .0819 .3329 .5 |
|
O1 .2164 .0448 .5 |
|
O2 .3925 .3087 0 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Mg2SiO4 |
| |
Baur W H |
|
American Mineralogist 57 (1972) 709-731 |
|
Computer-simulated crystal structures of observed and hypothetical Mg2SiO4 |
|
polymorphs of low and high density |
|
K2MgF4 structure |
|
_database_code_amcsd 0000284 |
|
3.51 3.51 10.45 90 90 90 I4/mmm |
|
atom x y z |
|
Si 0 0 0 |
|
Mg 0 0 .3740 |
|
O1 0 .5 0 |
|
O2 0 .0 .1647 |
|
|
| Download AMC data (View Text File)
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|
| |
|
Tridymite |
|
Dollase W A, Baur W H |
|
American Mineralogist 61 (1976) 971-978 |
|
The superstructure of meteoritic low tridymite solved by computer simulation |
|
_database_code_amcsd 0000531 |
|
18.524 5.0032 23.810 90 105.82 90 Cc |
|
atom x y z Biso |
|
Si1 .5507 .541 .5642 .9 |
|
Si2 .7036 .947 .7374 1.2 |
|
Si3 .4198 .549 .6225 .7 |
|
Si4 .5751 .043 .7955 1.1 |
|
Si5 .9247 .548 .6971 .8 |
|
Si6 .7643 .944 .5386 .9 |
|
Si7 .8023 .449 .7661 .8 |
|
Si8 .6453 .041 .6027 .7 |
|
Si9 .8531 .463 .9016 1.0 |
|
Si10 .9493 .966 .9358 1.0 |
|
Si11 .7244 .559 .9605 .9 |
|
Si12 .5697 .549 .8702 1.1 |
|
O1 .5749 .351 .8182 1.2 |
|
O2 .5707 .840 .8476 1.5 |
|
O3 .7315 .138 .4851 1.8 |
|
O4 .7509 .644 .5152 1.7 |
|
O5 .4155 .352 .6741 2.9 |
|
O6 .4127 .852 .6434 1.9 |
|
O7 .8773 .164 .9213 1.8 |
|
O8 .9160 .668 .9361 2.4 |
|
O9 .7741 .145 .7538 1.8 |
|
O10 .7336 .643 .7402 2.2 |
|
O11 .6195 .341 .5847 1.2 |
|
O12 .5811 .843 .5661 1.9 |
|
O13 .4966 .511 .6062 2.7 |
|
O14 .3533 .489 .5665 1.0 |
|
O15 .6498 .005 .6711 1.8 |
|
O16 .6524 .996 .7805 2.0 |
|
O17 .8636 .499 .7328 1.8 |
|
O18 .8361 .503 .8333 2.6 |
|
O19 .5052 .993 .7398 1.8 |
|
O20 .6369 .511 .9268 2.9 |
|
O21 .9927 .992 .8868 1.4 |
|
O22 .5 .468 .5 2.2 |
|
O23 .7252 .991 .5898 2.3 |
|
O24 .7744 .521 .9155 1.5 |
|
|
| Download AMC data (View Text File)
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|
| |
|
Lawsonite |
|
Baur W H |
|
American Mineralogist 63 (1978) 311-315 |
|
Crystal structure refinement of lawsonite |
|
Locality: Tiburon Peninsula, Marin County, California, USA |
|
_database_code_amcsd 0000639 |
|
8.795 5.847 13.142 90 90 90 Ccmm |
|
atom x y z Biso B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Ca .33305 0 .25 .0030 .00530 .00133 0 0 0 |
|
Al .25 .25 0 .0015 .00309 .00106 -.00012 -.00007 .00003 |
|
Si .98040 0 .13298 .0014 .00343 .00099 0 .00002 0 |
|
O1 .0495 0 .25 .0023 .0081 .0009 0 0 0 |
|
O2 .3788 .2726 .1169 .0024 .0047 .0014 -.0008 -.0003 .0004 |
|
O3 .1378 0 .06505 .0017 .0042 .0013 0 .0003 0 |
|
Oh4 .6391 0 .0479 .0019 .0048 .0018 0 .0004 0 |
|
OW5 .6097 0 .25 .0040 .0226 .0014 0 0 0 |
|
H(w) .639 0 .194 2.6 |
|
H(oh) .587 0 .056 7.0 |
|
H(w)geom .6731 0 .1905 |
|
H(oh)el .5329 0 .0704 |
|
|
| Download AMC data (View Text File)
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|
| |
|
Natrolite |
|
Baur W H, Kassner D, Kim C, Sieber N H W |
| |
European Journal of Mineralogy 2 (1990) 761-769 |
|
Flexibility and distortion of the framework of natrolite: crystal |
|
structures of ion-exchanged natrolites |
|
Sample: Li-natrolite, LI |
|
_database_code_amcsd 0006391 |
|
17.678 18.509 6.488 90 90 90 Fdd2 |
|
atom x y z occ U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
Li .2192 .5376 .1222 .83 .0650 .0690 .0320 -.0070 -.0100 -.0140 |
|
Na .2192 .5376 .1222 .17 .0650 .0690 .0320 -.0070 -.0100 -.0140 |
|
Si1 0 0 0 .0400 .0170 .0020 .0040 0 0 |
|
Si2 .1487 .2147 .6217 .0410 .0150 .0030 .0030 -.0020 -.0020 |
|
Al .2139 .3431 .8656 .0430 .0130 .0030 .0000 .0000 .0020 |
|
O1 .0122 .073 .8672 .0480 .0160 .0120 -.0010 .0130 .0040 |
|
O2 .1851 .4319 .8516 .0420 .0210 .0040 .0000 -.0020 -.0010 |
|
O3 .1452 .2838 .7723 .0510 .0180 .0050 -.0030 .0000 -.0060 |
|
O4 .2927 .3451 .7050 .0490 .0220 .0080 .0050 .0100 .0030 |
|
O5 .9260 .0095 .1406 .0400 .0280 .0140 -.0040 .0010 -.0040 |
|
OW .2079 .4497 .3619 .0610 .0310 .0300 -.0010 .0180 .0000 |
|
H1 .035 .159 .125 .0240 |
|
H2 .086 .198 .166 .0190 |
|
|
| Download AMC data (View Text File)
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|
| |
|
Natrolite |
|
Baur W H, Kassner D, Kim C, Sieber N H W |
| |
European Journal of Mineralogy 2 (1990) 761-769 |
|
Flexibility and distortion of the framework of natrolite: crystal |
|
structures of ion-exchanged natrolites |
|
Sample: natrolite, NA |
|
_database_code_amcsd 0006392 |
|
18.307 18.623 6.5872 90 90 90 Fdd2 |
|
atom x y z U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
Na .2207 .5307 .1180 .0203 .0205 .0204 -.0030 .0027 -.0001 |
|
Al .2124 .3438 .8657 .0083 .0081 .0090 .0008 .0014 -.0006 |
|
Si1 0 0 0 .0135 .0111 .0084 -.0006 0 0 |
|
Si2 .1535 .2113 .6234 .0087 .0107 .0079 -.0012 .0003 -.0007 |
|
O1 .0226 .0682 .8656 .0214 .0152 .0108 -.0023 -.0006 -.0025 |
|
O2 .1794 .4313 .8613 .0135 .0129 .0089 -.0007 .0006 -.0028 |
|
O3 .1520 .2852 .7517 .0127 .0181 .0165 -.0015 -.0029 -.0078 |
|
O4 .2929 .3472 .7256 .0147 .0207 .0139 .0014 .0048 .0018 |
|
O5 .9307 .0226 .1393 .0142 .0223 .0104 .0035 .0036 -.0007 |
|
OW .1934 .4395 .3620 .0271 |
|
H1 .051 .138 .033 .1270 |
|
H2 .094 .196 .160 .0930 |
|
|
| Download AMC data (View Text File)
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|
| |
|
Natrolite |
|
Baur W H, Kassner D, Kim C, Sieber N H W |
| |
European Journal of Mineralogy 2 (1990) 761-769 |
|
Flexibility and distortion of the framework of natrolite: crystal |
|
structures of ion-exchanged natrolites |
|
Sample: K-natrolite, KK |
|
_database_code_amcsd 0006393 |
|
19.27 19.66 6.469 90 90 90 Fdd2 |
|
atom x y z |
|
K .2185 .5310 .121 |
|
Al .2023 .3359 .859 |
|
Si1 0 0 0 |
|
Si2 .1614 .2028 .620 |
|
O1 .0418 .0541 .859 |
|
O2 .1633 .4155 .860 |
|
O3 .1541 .2789 .713 |
|
O4 .2859 .3416 .761 |
|
O5 .9447 .0409 .141 |
|
Wat .1743 .4241 .370 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Baratovite |
|
Baur W H, Kassner D |
| |
European Journal of Mineralogy 4 (1992) 839-841 |
|
Katayamalite and baratovite are structurally identical |
|
_database_code_amcsd 0006461 |
|
16.923 9.721 20.909 90 112.40 90 C2/c |
|
atom x y z |
|
K 0 .07100 .25000 |
|
Li1 .50000 .08350 .25000 |
|
Li2 .24625 .31675 .24850 |
|
Ca1 .22050 -.07250 .51300 |
|
Ca2 .14550 .28350 .50700 |
|
Ca3 .07200 .63900 .50000 |
|
Ca4 0 0 0 |
|
Ti .33500 .07050 .25200 |
|
Si1 .61400 .26500 .36000 |
|
Si2 .43100 .32350 .36000 |
|
Si3 .36850 .63500 .35900 |
|
Si4 .49100 .88000 .36000 |
|
Si5 .67350 .81550 .35900 |
|
Si6 .73900 .50800 .36200 |
|
O1 .65850 .40350 .34500 |
|
O2 .65900 .22350 .44100 |
|
O3 .61250 .14350 .30800 |
|
O4 .51525 .30975 .34050 |
|
O5 .35350 .23900 .30600 |
|
O6 .45200 .28300 .43900 |
|
O7 .41025 .48775 .35050 |
|
O8 .27350 .65300 .30400 |
|
O9 .37850 .65150 .43800 |
|
O10 .42675 .74875 .34050 |
|
O11 .52125 .91975 .44150 |
|
O12 .44850 .00450 .30900 |
|
O13 .57250 .82050 .34500 |
|
O14 .72800 .85450 .43800 |
|
O15 .69500 .90700 .30400 |
|
O16 .69250 .65750 .34500 |
|
O17 .78550 .47600 .31000 |
|
O18 .80050 .49850 .44200 |
|
F .10100 .06850 .45700 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Natrolite-NH4 exchanged |
| |
Stuckenschmidt E, Kassner D, Joswig W, Baur W H |
| |
European Journal of Mineralogy 4 (1992) 1229-1240 |
|
Flexibility and distortion of the collapsible framework |
|
of NAT topology: the crystal structure of NH4-exchanged natrolite |
|
_database_code_amcsd 0006462 |
|
17.899 18.390 6.529 90 90 90.0 C2_1 |
|
atom x y z Uiso |
|
Si11 .49966 .49286 .0007 .0088 |
|
Si13 .25710 .75007 .7496 .0103 |
|
Si21 .34558 .28565 .6255 .0081 |
|
Si22 .64876 .71517 .6245 .0077 |
|
Si23 .40258 .53316 .3731 .0084 |
|
Si24 .09972 .96398 .3742 .0092 |
|
Al11 .46489 .40239 .6169 .0081 |
|
Al12 .53541 .59234 .6170 .0082 |
|
Al13 .28664 .65342 .3645 .0086 |
|
Al14 .21584 .84406 .3653 .0086 |
|
O11 .5116 .5629 .8579 .0152 |
|
O12 .4839 .4191 .8726 .0142 |
|
O13 .2687 .6772 .6196 .0179 |
|
O14 .2409 .8211 .6146 .0187 |
|
O21 .4297 .3147 .5870 .0112 |
|
O22 .5652 .6820 .6280 .0102 |
|
O23 .3184 .5635 .3569 .0120 |
|
O24 .1843 .9335 .3604 .0120 |
|
O31 .4015 .4655 .5275 .0170 |
|
O32 .6022 .5382 .5054 .0185 |
|
O33 .6496 .7872 .7583 .0162 |
|
O34 .3505 .2179 .7805 .0131 |
|
O41 .2955 .3487 .7227 .0163 |
|
O42 .7072 .6561 .7049 .0163 |
|
O43 .4604 .5948 .4480 .0125 |
|
O44 .5439 .4052 .4688 .0176 |
|
O51 .3132 .2613 .3998 .0159 |
|
O52 .6674 .7334 .3803 .0142 |
|
O53 .5748 .4829 .1414 .0190 |
|
O54 .4264 .5064 .1476 .0170 |
|
N1 .4474 .2852 .0900 .0203 |
|
H11 .425 .287 .224 .0203 |
|
H12 .454 .3353 .054 .0203 |
|
H13 .495 .264 .091 .0203 |
|
H14 .415 .261 .001 .0203 |
|
N2 .4741 .8104 .6512 .0204 |
|
H21 .509 .837 .740 .0204 |
|
H22 .454 .840 .547 .0204 |
|
H23 .429 .789 .719 .0204 |
|
H24 .495 .771 .583 .0204 |
|
N3 .7208 .4438 .8947 .0301 |
|
H31 .731 .410 .786 .0301 |
|
H32 .725 .422 1.027 .0301 |
|
H33 .752 .486 .886 .0301 |
|
H34 .671 .461 .863 .0301 |
|
N4 .2940 .5437 .8640 .0380 |
|
H41 .277 .576 .762 .0380 |
|
H42 .334 .516 .817 .0380 |
|
H43 .309 .571 .978 .0380 |
|
H44 .252 .514 .909 .0380 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Natrolite |
|
Stuckenschmidt E, Joswig W, Baur W H |
| |
European Journal of Mineralogy 8 (1996) 85-92 |
|
Flexibility and distortion of the collapsible framework of NAT topology: |
|
the crystal structure of H3O-natrolite |
|
_database_code_amcsd 0006614 |
|
17.912 18.474 6.542 90 90 90.00 C2_1 |
|
atom x y z Uiso |
|
Si11 .5025 .5051 -.0016 .029 |
|
Si13 .7449 .2479 .2513 .029 |
|
Si21 .6534 .7160 .3752 .024 |
|
Si22 .3513 .2844 .3755 .023 |
|
Si23 .5984 .4656 .6267 .030 |
|
Si24 .9019 .0367 .6245 .029 |
|
Al11 .5359 .5968 .3840 .025 |
|
Al12 .4650 .4072 .3829 .027 |
|
Al13 .7132 .3448 .6345 .027 |
|
Al14 .7853 .1554 .6344 .027 |
|
O11 .4875 .4349 .1356 .034 |
|
O12 .5180 .5774 .1239 .031 |
|
O13 .7350 .3197 .3881 .045 |
|
O14 .7607 .1756 .3851 .044 |
|
O21 .5703 .6861 .4112 .035 |
|
O22 .4344 .3169 .3789 .032 |
|
O23 .6829 .4339 .6368 .030 |
|
O24 .8172 .0676 .6420 .029 |
|
O31 .5999 .5342 .4813 .043 |
|
O32 .3975 .4637 .4917 .039 |
|
O33 .3509 .2121 .2432 .040 |
|
O34 .6490 .7836 .2210 .033 |
|
O41 .7078 .6531 .2878 .035 |
|
O42 .2915 .3436 .2892 .032 |
|
O43 .5418 .4055 .5524 .038 |
|
O44 .4551 .5951 .5297 .046 |
|
O51 .6842 .7386 .5996 .040 |
|
O52 .3298 .2678 .6142 .036 |
|
O53 .4285 .5143 -.1411 .043 |
|
O54 .5773 .4913 -.1416 .036 |
|
O1 .9513 .2913 .3923 .083 |
|
H11 .997 .260 .396 .083 |
|
H12 .957 .336 .479 .083 |
|
H13 .926 .308 .266 .083 |
|
O2 .5282 .1893 .3512 .045 |
|
H21 .500 .153 .265 .045 |
|
H22 .496 .231 .394 .045 |
|
H23 .577 .200 .285 .045 |
|
O3 .2833 .5491 .1272 .134 |
|
O4 .7150 .4554 .1385 .143 |
|
|
| Download AMC data (View Text File)
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|
| |
|
Leonhardite |
| |
Baur W H, Joswig W, Fursenko B A, Belitsky I A |
| |
European Journal of Mineralogy 9 (1997) 1173-1182 |
|
Symmetry reduction of the aluminosilicate framework of LAU topology |
|
by ordering of exchangeable cations: the crystal structure of primary leonhardite |
|
with a primitive Bravais lattice |
|
_database_code_amcsd 0006703 |
|
14.556 13.206 7.513 90 110.75 90 P2/a |
|
atom x y z occ Uiso |
|
K1 1/4 .56843 0 .795 .0393 |
|
Na11 3/4 .0867 0 .342 .194 |
|
Na12 .6833 .1219 .8918 .139 .030 |
|
Ca1 .51639 .24748 .73635 .638 .0190 |
|
Si11 .48790 .36713 .14686 .962 .0071 |
|
Al11 .48790 .36713 .14686 .038 .0071 |
|
Si12 .48996 .13338 .15051 .968 .0072 |
|
Al12 .48996 .13338 .15051 .032 .0072 |
|
Si21 .32884 .13316 .32172 .971 .0082 |
|
Al21 .32884 .13316 .32172 .029 .0082 |
|
Si22 .32755 .36450 .31796 .969 .0081 |
|
Al22 .32755 .36450 .31796 .031 .0081 |
|
Al11 .38114 .05784 .73368 .954 .0082 |
|
Si11 .38114 .05784 .73368 .046 .0082 |
|
Al12 .38373 .44011 .72875 .952 .0085 |
|
Si12 .38373 .44011 .72875 .048 .0085 |
|
O1 .51440 .25064 .2169 .0156 |
|
O21 .46730 .37487 .9220 .0153 |
|
O22 .46477 .12368 .9246 .0153 |
|
O31 .39297 .12852 .5461 .0165 |
|
O32 .39619 .37078 .5403 .0157 |
|
O41 .39034 .40191 .1883 .0167 |
|
O42 .39638 .09655 .2020 .0174 |
|
O51 .41977 .56544 .7300 .0156 |
|
O52 .58505 .06826 .2692 .0162 |
|
O6 .29354 .24850 .2640 .0168 |
|
O71 .26227 .05763 .7319 .0165 |
|
O72 .26536 .43752 .7307 .0161 |
|
Wat1 .6150 .1213 .6730 .0525 |
|
Wat2 .6336 .3375 .6421 .0503 |
|
Wat3 .6628 .2514 .0273 .0290 |
|
Wat4 3/4 .1932 1/2 .97 .0482 |
|
|
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|
| |
|
Natrolite |
|
Stuckenschmidt E, Joswig W, Baur W H |
| |
Physics and Chemistry of Minerals 19 (1993) 562-570 |
|
Natrolite, Part I: refinement of high-order data, separation |
|
of internal and external vibrational amplitudes from |
|
displacement parameters |
|
_database_code_amcsd 0007751 |
|
18.2929 18.6407 6.5871 90 90 90 Fdd2 |
|
atom x y z occ Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
Si1 0 0 0 .993 .00668 .00791 .00776 .00438 .00026 .00000 .00000 |
|
Si2 .15323 .21135 .62273 .986 .00579 .00508 .00608 .00620 -.00060 -.00032 -.00043 |
|
Al .03739 .09374 .61525 .993 .00608 .00660 .00523 .00643 -.00039 -.00031 -.00032 |
|
O1 .02269 .06853 .86619 1.015 .01442 .02149 .01220 .00957 -.00240 .00159 .00328 |
|
O2 .07010 .18183 .60974 1.013 .00860 .00661 .00712 .01209 -.00147 -.00071 .00001 |
|
O3 .09850 .03512 .50019 1.014 .01318 .01203 .01017 .01735 .00224 .00034 -.00632 |
|
O4 .20637 .15267 .72579 1.020 .01303 .01049 .01183 .01678 .00227 -.00555 .00081 |
|
O5 .18035 .22733 .39022 1.013 .01482 .01287 .02195 .00964 -.00283 .00394 .00214 |
|
Na .22074 .03077 .61761 .991 .01671 .01581 .01594 .01839 -.00152 -.00284 -.00189 |
|
Ow .05648 .18951 .11087 1.001 .02218 .0249 .0225 .0192 .00183 -.0005 -.0013 |
|
H1 .0520 .1440 .057 .055 |
|
H2 .1010 .1883 .161 .055 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Scolecite |
|
Stuckenschmidt E, Joswig W, Baur W H, Hofmeister W |
| |
Physics and Chemistry of Minerals 24 (1997) 403-410 |
|
Scolecite, Part I: Refinement of high-order data, separation of |
|
internal and external vibrational amplitudes from displacement parameters |
|
_database_code_amcsd 0008025 |
|
18.502 18.974 6.525 90 90.615 90 Fd |
|
atom x y z Uiso |
|
Ca .47393 .73179 .36470 .01099 |
|
Al1 .53302 .59168 .61120 .00588 |
|
Al10 .45014 .41292 .61564 .00617 |
|
Si1 .50000 .50440 .00000 .00603 |
|
Si2 .64989 .70685 .62019 .00577 |
|
Si20 .33444 .29244 .62550 .00564 |
|
O1 .51589 .57450 .86835 .00164 |
|
O10 .48314 .43812 .85594 .01280 |
|
O2 .57062 .67464 .57552 .00858 |
|
O20 .41280 .32898 .64013 .00906 |
|
O3 .59211 .52626 .52419 .01076 |
|
O30 .39248 .47951 .53072 .01229 |
|
O4 .45456 .60378 .45885 .01146 |
|
O40 .51956 .40642 .43755 .01202 |
|
O5 .43275 .51631 .15256 .01214 |
|
O50 .57178 .48514 .13908 .01113 |
|
O6 .53024 .70120 .0625 .0328 |
|
O60 .44574 .79528 .6629 .0292 |
|
O7 .56282 .82040 .3583 .0243 |
|
H61 .514 .667 .006 .08 |
|
H62 .567 .727 .020 .052 |
|
H601 .421 .772 .714 .06 |
|
H602 .484 .800 .728 .10 |
|
H71 .606 .819 .332 .050 |
|
H72 .550 .861 .378 .046 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Rutile |
|
Baur W H |
 |
Acta Crystallographica 9 (1956) 515-520 |
|
Uber die verfeinerung der kristallstrukturbestimmung einiger vertreter |
|
des rutiltyps: TiO2, SnO2, GeO2 und MgF2 |
|
_database_code_amcsd 0009161 |
|
4.594 4.594 2.959 90 90 90 P4_2/mnm |
|
atom x y z Biso |
|
Ti 0 0 0 .7 |
|
O .306 .306 0 .7 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Cassiterite |
|
Baur W H |
|
Acta Crystallographica 9 (1956) 515-520 |
|
Uber die verfeinerung der kristallstrukturbestimmung einiger vertreter |
|
des rutiltyps: TiO2, SnO2, GeO2 und MgF2 |
|
_database_code_amcsd 0009162 |
|
4.737 4.737 3.185 90 90 90 P4_2/mnm |
|
atom x y z Biso |
|
Sn 0 0 0 .1 |
|
O .307 .307 0 .1 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Sellaite |
|
Baur W H |
|
Acta Crystallographica 9 (1956) 515-520 |
|
Uber die verfeinerung der kristallstrukturbestimmung einiger vertreter |
|
des rutiltyps: TiO2, SnO2, GeO2 und MgF2 |
|
_database_code_amcsd 0009163 |
|
4.625 4.625 3.052 90 90 90 P4_2/mnm |
|
atom x y z Biso |
|
Mg 0 0 0 .7 |
|
F .303 .303 0 1.0 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Argutite |
|
Baur W H |
|
Acta Crystallographica 9 (1956) 515-520 |
|
Uber die verfeinerung der kristallstrukturbestimmung einiger vertreter |
|
des rutiltyps: TiO2, SnO2, GeO2 und MgF2 |
|
_database_code_amcsd 0009164 |
|
4.395 4.395 2.860 90 90 90 P4_2/mnm |
|
atom x y z |
|
Ge 0 0 0 |
|
O .307 .307 0 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Amblygonite |
|
Baur W H |
|
Acta Crystallographica 12 (1959) 988-994 |
|
Die Kristallstruktur des Edelamblygonits LiAlPO4(OH,F) |
|
Locality: Newry, Maine, USA |
|
_database_code_amcsd 0016150 |
|
5.18 7.15 5.004 112.12 97.80 67.88 P-1 |
|
atom x y z |
|
P .358 .267 .941 |
|
O1 .236 .425 .784 |
|
O2 .325 .391 .269 |
|
O3 .213 .103 .812 |
|
O4 .670 .160 .856 |
|
OH .959 .225 .360 |
|
Li .615 .305 .560 |
|
Al1 0 0 0 |
|
Al2 0 .5 .5 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Starkeyite |
|
Baur W H |
|
Acta Crystallographica 15 (1962) 815-826 |
|
Zur kristallchemie der salzhydrate. Die kristallstrukturen von MgSO4*4H2O |
|
(leonhardtit) und FeSO4*4H2O (rozenit) |
|
Locality: synthetic |
|
_database_code_amcsd 0009275 |
|
5.922 13.604 7.905 90 90.85 90 P2_1/n |
|
atom x y z Biso |
|
Mg .0694 .1028 .2213 1.1 |
|
S .1957 .1068 .8259 .80 |
|
O1 .0058 .0461 .7595 1.3 |
|
O2 .2485 .0772 .0024 1.3 |
|
O3 .3983 .0911 .7227 1.3 |
|
O4 .1290 .2112 .8145 1.3 |
|
Ow1 .3555 .0748 .3591 1.8 |
|
Ow2 .7718 .1394 .0910 1.8 |
|
Ow3 .8907 .1273 .4405 1.8 |
|
Ow4 .1778 .2491 .2195 1.8 |
|
H1 .360 .070 .485 2.4 |
|
H2 .444 .017 .323 2.4 |
|
H3 .682 .198 .092 2.4 |
|
H4 .684 .098 .017 2.4 |
|
H5 .766 .171 .463 2.4 |
|
H6 .935 .096 .547 2.4 |
|
H7 .322 .242 .275 2.4 |
|
H8 .620 .190 .759 2.4 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Rozenite |
|
Baur W H |
|
Acta Crystallographica 15 (1962) 815-826 |
|
Zur kristallchemie der salzhydrate. Die kristallstrukturen von MgSO4*4H2O |
|
(leonhardtit) und FeSO4*4H2O (rozenit) |
|
Locality: synthetic |
|
_database_code_amcsd 0009276 |
|
5.979 13.648 7.977 90 90.43 90 P2_1/n |
|
atom x y z Biso |
|
Fe .0678 .1026 .2183 .85 |
|
S .1979 .1096 .8236 .70 |
|
O1 .0071 .0484 .7554 1.4 |
|
O2 .2537 .0768 .9974 1.4 |
|
O3 .3950 .0953 .7135 1.4 |
|
O4 .1300 .2133 .8188 1.4 |
|
Ow1 .3585 .0729 .3585 1.7 |
|
Ow2 .7688 .1391 .0859 1.7 |
|
Ow3 .8837 .1254 .4421 1.7 |
|
Ow4 .1826 .2500 .2160 1.7 |
|
H1 .360 .070 .485 2.4 |
|
H2 .444 .017 .323 2.4 |
|
H3 .682 .198 .092 2.4 |
|
H4 .684 .098 .017 2.4 |
|
H5 .766 .171 .463 2.4 |
|
H6 .935 .096 .547 2.4 |
|
H7 .322 .242 .275 2.4 |
|
H8 .629 .190 .759 2.4 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Starkeyite |
|
Baur W H |
|
Acta Crystallographica 17 (1964) 863-869 |
|
On the crystal chemistry of salt hydrates. |
|
II. A neutron diffraction study of MgSO4*4H2O |
|
Locality: synthetic |
|
_database_code_amcsd 0009287 |
|
5.922 13.604 7.905 90 90.85 90 P2_1/n |
|
atom x y z B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Mg .0691 .1030 .2216 .0068 .0014 .0039 -.0004 .0016 .0001 |
|
S .1957 .1070 .8263 .0066 .0011 .0033 -.0002 -.0041 .0002 |
|
O1 .0074 .0460 .7601 .0097 .0013 .0060 -.0009 -.0063 .0003 |
|
O2 .2482 .0774 .0011 .0109 .002 .0042 .0010 -.0004 -.0002 |
|
O3 .3975 .0913 .7218 .0105 .0019 .0055 .0005 .0004 -.0013 |
|
O4 .1290 .2106 .8148 .0116 .0012 .0072 .0003 .0044 .0003 |
|
O5 .3583 .0740 .3589 .0131 .0022 .0065 .0016 -.0029 -.0002 |
|
O6 .7716 .1395 .0914 .0131 .0027 .0070 .0015 -.0041 -.0003 |
|
O7 .8914 .1282 .4412 .0190 .0028 .0063 .0029 .0023 -.0001 |
|
O8 .1752 .2482 .2222 .0098 .0017 .0096 .0001 .0010 -.0001 |
|
H1 .3726 .0851 .4797 .0242 .0032 .0109 .0042 -.0042 -.0012 |
|
H2 .4580 .0232 .3246 .0162 .0058 .0101 .0053 -.0019 -.0014 |
|
H3 .6802 .1904 .1417 .0214 .0075 .0177 .0043 -.0013 -.0021 |
|
H4 .6819 .0943 .0330 .0380 .0068 .0282 -.0100 -.0100 .0014 |
|
H5 .8018 .1855 .4560 .0228 .0039 .0129 -.0009 .0027 .0006 |
|
H6 .9207 .0980 .5533 .0255 .0057 .0083 .0008 -.0025 -.0009 |
|
H7 .3167 .2645 .2753 .0130 .0052 .0115 -.0002 -.0003 -.0028 |
|
H8 .5771 .1938 .7249 .0166 .0030 .0083 -.0009 .0032 -.0010 |
|
|
| Download AMC data (View Text File)
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|
| |
|
Melanterite |
|
Baur W H |
|
Acta Crystallographica 17 (1964) 1167-1174 |
|
On the crystal chemistry of salt hydrates. III. The determination of the crystal |
|
structure of FeSO4*7H2O (melanterite) |
|
Locality: synthetic |
|
_database_code_amcsd 0009289 |
|
14.072 6.503 11.041 90 105.57 90 P2_1/c |
|
atom x y z Biso B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Fe1 0 0 0 1.50 .0022 .0081 .0036 -.0003 .0010 -.0004 |
|
Fe2 .5 .5 0 1.50 .0020 .0105 .0028 -.0004 .0006 .0004 |
|
S .2267 .4709 .1763 1.40 .0018 .0084 .0032 -.0001 .0006 -.0005 |
|
O1 .2045 .4705 .0368 2.00 .0031 .0148 .0034 -.0015 .0011 .0002 |
|
O2 .1371 .5369 .2116 2.30 .0031 .0137 .0061 .0014 .0027 .0013 |
|
O3 .3075 .6157 .2267 2.50 .0029 .0150 .0055 -.0029 .0003 -.0033 |
|
O4 .2556 .2643 .2247 2.20 .0031 .0101 .0055 .0017 .0003 .0019 |
|
Ow1 .1129 .3853 .4322 3.70 .0065 .0238 .0076 .0073 .0052 .0042 |
|
Ow2 .1005 .9574 .1822 2.80 .0039 .0125 .0069 -.0001 .0002 .0019 |
|
Ow3 .0305 .7937 .4323 2.30 .0030 .0104 .0058 -.0010 .0005 .0013 |
|
Ow4 .4797 .4590 .1797 2.40 .0030 .0207 .0034 .0000 .0012 .0008 |
|
Ow5 .4313 .2850 .4418 2.70 .0042 .0168 .0049 .0031 .0011 .0005 |
|
Ow6 .3536 .8594 .4404 2.50 .0026 .0171 .0065 -.0009 .0007 -.0042 |
|
Ow7 .3637 .0048 .1142 2.70 .0041 .0112 .0069 .0002 .0009 -.0019 |
|
H1 .148 .259 .461 |
|
H2 .126 .428 .354 |
|
H3 .124 .817 .196 |
|
H4 .156 .051 .198 |
|
H5 .090 .870 .469 |
|
H6 .979 .887 .387 |
|
H7 .421 .514 .198 |
|
H8 .536 .475 .253 |
|
H9 .375 .275 .369 |
|
H10 .413 .359 .508 |
|
H11 .297 .910 .465 |
|
H12 .331 .776 .365 |
|
H13 .313 .077 .143 |
|
H14 .334 .894 .058 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Epsomite |
|
Baur W H |
|
Acta Crystallographica 17 (1964) 1361-1369 |
|
On the crystal chemistry of salt hydrates. IV. The refinement of the crystal |
|
structure of MgSO4*7H2O (epsomite) |
|
Note: Mg z-coordinate altered in order to reproduce Mg-O bond lengths |
|
Locality: synthetic |
|
_database_code_amcsd 0009290 |
|
11.868 11.996 6.857 90 90 90 P2_12_12_1 |
|
atom x y z B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Mg .4229 .1063 .0403 .0017 .0021 .0046 .0002 -.0002 .0001 |
|
S .7266 .1839 .4905 .0017 .0022 .0046 -.0003 -.0003 -.0001 |
|
O1 .6853 .0750 .4279 .0068 .0026 .0135 -.0020 -.0023 .0000 |
|
O2 .8506 .1868 .4821 .0018 .0057 .0105 .0004 .0003 .0011 |
|
O3 .6884 .2063 .6904 .0029 .0063 .0070 -.0019 .0013 -.0016 |
|
O4 .6808 .2716 .3605 .0032 .0031 .0116 .0003 -.0007 .0018 |
|
Ow1 .2655 .1746 .0038 .0025 .0051 .0088 .0016 -.0002 -.0007 |
|
Ow2 .4716 .2478 .1992 .0020 .0034 .0078 -.0003 .0003 -.0016 |
|
Ow3 .4691 .1758 .7796 .0028 .0047 .0085 -.0001 .0007 .0025 |
|
Ow4 .5828 .0463 .0773 .0032 .0050 .0111 .0027 -.0023 -.0025 |
|
Ow5 .3761 .9620 .8889 .0039 .0029 .0077 -.0005 -.0004 -.0010 |
|
Ow6 .3622 .0342 .2907 .0034 .0047 .0082 -.0003 .0010 .0025 |
|
Ow7 .4916 .4377 .9384 .0055 .0035 .0122 .0004 .0016 .0007 |
|
H1 .244 .229 .105 |
|
H2 .234 .206 .888 |
|
H3 .435 .270 .330 |
|
H4 .533 .246 .268 |
|
H5 .419 .234 .664 |
|
H6 .549 .188 .755 |
|
H7 .632 .055 .212 |
|
H8 .600 .983 .025 |
|
H9 .356 .906 .961 |
|
H10 .428 .946 .768 |
|
H11 .281 .033 .320 |
|
H12 .385 .008 .414 |
|
H13 .431 .492 .975 |
|
H14 .465 .370 .008 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Bonattite |
|
Zahrobsky R F, Baur W H |
|
Acta Crystallographica B24 (1968) 508-513 |
|
On the crystal chemistry of salt hydrates. V. The determination of the crystal |
|
structure of CuSO4*3H2O (bonattite) |
|
Locality: synthetic |
|
_database_code_amcsd 0009338 |
|
5.592 13.029 7.341 90 97.05 90 Cc |
|
atom x y z B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Cu .5 .3640 .5 .00527 .00104 .00207 -.00058 .00055 -.00010 |
|
S .2643 .1115 .4168 .00422 .00056 .00216 -.00017 .00055 -.00015 |
|
O1 .1618 .1639 .2446 .01639 .00081 .00263 -.00017 -.00346 .00171 |
|
O2 .8319 .3057 .0505 .01526 .00134 .00287 .00266 -.00061 .00147 |
|
O3 .4788 .0536 .3805 .01136 .00304 .00701 .00342 .00507 .00173 |
|
O4 .0866 .9562 .9825 .01006 .00167 .00772 .00134 .00500 -.00039 |
|
O5 .3360 .3725 .2462 .00852 .00156 .00433 -.00024 .00111 .00034 |
|
O6 .6940 .0911 .0809 .01030 .00132 .00334 -.00110 .00340 -.00002 |
|
O7 .7840 .3041 .4103 .00608 .00291 .00310 .00107 .00154 -.00010 |
|
H1 .428 .397 .151 |
|
H2 .174 .355 .192 |
|
H3 .635 .093 .200 |
|
H4 .604 .040 .003 |
|
H5 .930 .276 .476 |
|
H6 .795 .304 .280 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Na2HAsO4*7H2O |
| |
Baur W H, Khan A A |
|
Acta Crystallographica B26 (1970) 1584-1596 |
|
On the crystal chemistry of salt hydrates. VI. The crystal structures of disodium |
|
hydrogen orthoarsenate heptahydrate and of disodium hydrogen orthophosphate heptahydrate |
|
_database_code_amcsd 0009378 |
|
9.401 11.025 10.674 90 95.50 90 P2_1/n |
|
atom x y z B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Na1 .1461 .1015 .4782 .00799 .00493 .00686 -.00024 .00150 .00000 |
|
Na2 .6358 .1040 .9796 .00742 .00493 .00620 -.00048 .00100 .00042 |
|
As .1025 .2656 .8962 .00399 .00349 .00332 .00024 .00025 .00021 |
|
O1 .2657 .2542 .8517 .00456 .00534 .00575 .00024 -.00125 -.00064 |
|
O2 .0976 .2471 .0510 .00656 .00596 .00354 -.00024 -.00100 .00021 |
|
O3 .9831 .1788 .8137 .00542 .00555 .00509 -.00218 -.00025 -.00064 |
|
Oh4 .5589 .0849 .3626 .00885 .00431 .00597 -.00048 .00150 -.00128 |
|
Ow5 .4813 .2550 .0559 .00656 .00637 .00642 .00000 -.00025 .00021 |
|
Ow6 .8073 .2498 .0937 .00742 .00802 .00487 .00048 .00075 -.00021 |
|
Ow7 .1959 .2498 .3153 .00713 .00534 .00354 .00024 .00251 .00021 |
|
Ow8 .9302 .0233 .3518 .00742 .00678 .00642 .00169 .00025 -.00021 |
|
Ow9 .3017 .9844 .3654 .00656 .00370 .00620 .00024 .00176 .00021 |
|
Ow10 .4134 .0369 .8628 .00999 .00555 .00597 .00048 -.00100 .00042 |
|
Ow11 .1814 .0061 .1125 .00685 .00617 .00664 .00096 .00201 .00085 |
|
H1 .465 .048 .364 |
|
H2 .386 .258 .013 |
|
H3 .477 .270 .145 |
|
H4 .808 .248 .185 |
|
H5 .905 .249 .071 |
|
H6 .132 .236 .239 |
|
H7 .290 .271 .293 |
|
H8 .870 .091 .324 |
|
H9 .943 .971 .281 |
|
H10 .329 .905 .398 |
|
H11 .257 .976 .280 |
|
H12 .357 .110 .847 |
|
H13 .419 .994 .784 |
|
H14 .177 .088 .078 |
|
H15 .085 .978 .122 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Na2HPO4*7H2O |
| |
Baur W H, Khan A A |
|
Acta Crystallographica B26 (1970) 1584-1596 |
|
On the crystal chemistry of salt hydrates. VI. The crystal structures of disodium |
|
hydrogen orthoarsenate heptahydrate and of disodium hydrogen orthophosphate heptahydrate |
|
_database_code_amcsd 0009379 |
|
9.258 11.007 10.437 90 95.61 90 P2_1/n |
|
atom x y z B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Na1 .1404 .1043 .4756 .00713 .00411 .00620 -.00048 .00226 -.00021 |
|
Na2 .6338 .1053 .9771 .00656 .00493 .00465 .00000 .00125 .00042 |
|
P .1024 .2633 .8955 .00342 .00287 .00265 .00024 .00000 .00042 |
|
O1 .2564 .2522 .8540 .00371 .00575 .00442 -.00072 .00100 -.00021 |
|
O2 .0997 .2492 .0403 .00713 .00534 .00332 .00096 .00075 .00042 |
|
O3 .9899 .1832 .8190 .00542 .00637 .00509 -.00096 -.00050 .00021 |
|
OH4 .5613 .0968 .3612 .00799 .00514 .00509 -.00145 .00226 -.00149 |
|
Wat5 .4759 .2542 .0572 .00599 .00534 .00531 .00024 .00050 .00000 |
|
Wat6 .8041 .2507 .0951 .00685 .00699 .00509 -.00024 .00100 .00042 |
|
Wat7 .1944 .2503 .3098 .00770 .00575 .00398 .00072 .00000 .00085 |
|
Wat8 .9212 .0232 .3518 .00742 .00802 .00597 -.00048 .00050 -.00021 |
|
Wat9 .3063 .9872 .3680 .00599 .00534 .00442 .00072 .00000 -.00042 |
|
Wat10 .4082 .0347 .8618 .00942 .00514 .00509 -.00024 -.00075 .00085 |
|
Wat11 .1781 .0046 .1085 .00856 .00555 .00487 .00121 .00150 -.00021 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Na3PO4(NaOH).167*12H2O |
| |
Tillmanns E, Baur W H |
|
Acta Crystallographica B27 (1971) 2124-2132 |
|
On the crystal chemistry of salt hydrates. VII. The crystal structures of pseudo |
|
trisodium orthoarsenate dodecahydrate and the isomorphous phosphate and vanadate salts |
|
_database_code_amcsd 0009400 |
|
11.890 11.890 12.671 90 90 120 P-3c1 |
|
atom x y z occ B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Na1 .3455 -.0199 .0259 .00919 .00683 .00451 .00330 .00134 .00038 |
|
NaA 0 0 0 .335 .00565 .00565 .00716 .00282 0 0 |
|
OHA 0 0 0 .335 .00565 .00565 .00716 .00282 0 0 |
|
P 1/3 2/3 .7161 .00353 .00353 .00186 .00188 0 0 |
|
O1 1/3 2/3 .5967 .00730 .00730 .00280 .00353 0 0 |
|
O2 .4612 .6810 .7566 .00471 .00518 .00342 .00282 -.00038 -.00019 |
|
Wat3 .4600 .2145 .0392 .00589 .00565 .00451 .00282 -.00038 -.00057 |
|
Wat4 -.0066 .5251 .3755 .00613 .00778 .00327 .00306 -.00019 -.00038 |
|
Wat5 .1083 .3220 .1869 .00683 .00707 .00498 .00306 .00115 .00000 |
|
Wat6 .0209 .1873 .9033 .01037 .01391 .01261 .00495 -.00268 -.00076 |
|
|
| Download AMC data (View Text File)
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|
| |
|
Na3VO4(NaOH).155*12H2O |
| |
Tillmanns E, Baur W H |
|
Acta Crystallographica B27 (1971) 2124-2132 |
|
On the crystal chemistry of salt hydrates. VII. The crystal structures of pseudo |
|
trisodium orthoarsenate dodecahydrate and the isomorphous phosphate and vanadate salts |
|
_database_code_amcsd 0009401 |
|
12.038 12.038 12.833 90 90 120 P-3c1 |
|
atom x y z occ B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Na1 .3470 -.0205 .0285 .01058 .00851 .00485 .00414 .00186 .00037 |
|
V 1/3 2/3 .7146 .00368 .00368 .00227 .00184 0 0 |
|
NaA 0 0 0 .31 .00368 .00368 .00561 .00184 0 0 |
|
OHA 0 0 0 .31 .00368 .00368 .00561 .00184 0 0 |
|
O1 1/3 2/3 .5839 .01081 .01081 .00273 .00529 0 0 |
|
O2 .4748 .6860 .7585 .00552 .00690 .00379 .00322 -.00018 .00000 |
|
Wat3 .4554 .2112 .0414 .00690 .00437 .00485 .00299 -.00112 -.00093 |
|
Wat4 -.0070 .5279 .3763 .00644 .00713 .00349 .00299 .00018 -.00093 |
|
Wat5 .1025 .3165 .1831 .00759 .00782 .00425 .00368 .00037 -.00037 |
|
Wat6 .0190 .1844 .9069 .01127 .01771 .01654 .00736 -.00149 .00037 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Na3AsO4(NaOH).13*12H2O |
| |
Tillmanns E, Baur W H |
|
Acta Crystallographica B27 (1971) 2124-2132 |
|
On the crystal chemistry of salt hydrates. VII. The crystal structures of pseudo |
|
trisodium orthoarsenate dodecahydrate and the isomorphous phosphate and vanadate salts |
|
_database_code_amcsd 0009402 |
|
12.017 12.017 12.783 90 90 120 P-3c1 |
|
atom x y z occ B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Na1 .3473 -.0201 .0275 .01015 .00761 .00443 .00369 .00150 .00000 |
|
As 1/3 2/3 .7126 .00392 .00392 .00214 .00196 0 0 |
|
NaA 0 0 0 .26 .00831 .00831 .01116 .00415 0 0 |
|
OHA 0 0 0 .26 .00831 .00831 .01116 .00415 0 0 |
|
O1 1/3 2/3 .5820 .00761 .00761 .00260 .00380 0 0 |
|
O2 .4727 .6861 .7568 .00577 .00530 .00443 .00323 .00018 .00000 |
|
Wat3 .4543 .2107 .0403 .00715 .00554 .00443 .00323 -.00037 -.00037 |
|
Wat4 -.0061 .5278 .3778 .00623 .00877 .00306 .00300 .00018 -.00018 |
|
Wat5 .1041 .3176 .1817 .00784 .00738 .00489 .00323 .00037 -.00018 |
|
Wat6 .0177 .1872 .9140 .01569 .01938 .01912 .00877 -.00451 -.00225 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Stishovite |
|
Baur W H, Khan A A |
|
Acta Crystallographica B27 (1971) 2133-2139 |
|
Rutile-type compounds. VI. |
|
SiO2, GeO2 and a comparison with other rutile-type structures |
|
Locality: Meteor Crater, Arizona, USA |
|
_database_code_amcsd 0009403 |
|
4.1790 4.1790 2.6649 90 90 90 P4_2/mnm |
|
atom x y z B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Si 0 0 0 .0078 .0078 .0287 .0002 0 0 |
|
O .3062 .3062 0 .0112 .0112 .0347 .0005 0 0 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Rutile |
|
Baur W H, Khan A A |
|
Acta Crystallographica B27 (1971) 2133-2139 |
|
Rutile-type compounds. VI. |
|
SiO2, GeO2 and a comparison with other rutile-type structures |
|
_database_code_amcsd 0009404 |
|
4.5941 4.5941 2.9589 90 90 90 P4_2/mnm |
|
atom x y z B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Ti 0 0 0 .0068 .0068 .0175 -.0001 0 0 |
|
O .3057 .3057 0 .0075 .0075 .0176 -.0001 0 0 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Argutite |
|
Baur W H, Khan A A |
|
Acta Crystallographica B27 (1971) 2133-2139 |
|
Rutile-type compounds. VI. |
|
SiO2, GeO2 and a comparison with other rutile-type structures |
|
Locality: synthetic |
|
_database_code_amcsd 0009405 |
|
4.3975 4.3975 2.8625 90 90 90 P4_2/mnm |
|
atom x y z B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Ge 0 0 0 .0021 .0021 .0028 .0000 0 0 |
|
O .3059 .3059 0 .0038 .0038 .0056 -.0014 0 0 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Cassiterite |
|
Baur W H, Khan A A |
|
Acta Crystallographica B27 (1971) 2133-2139 |
|
Rutile-type compounds. VI. |
|
SiO2, GeO2 and a comparison with other rutile-type structures |
|
_database_code_amcsd 0009406 |
|
4.7380 4.7380 3.1865 90 90 90 P4_2/mnm |
|
atom x y z B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Sn 0 0 0 .0013 .0013 .0015 -.0005 0 0 |
|
O .3065 .3065 0 .0026 .0026 .0041 -.0022 0 0 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Sellaite |
|
Baur W H, Khan A A |
|
Acta Crystallographica B27 (1971) 2133-2139 |
|
Rutile-type compounds. VI. |
|
SiO2, GeO2 and a comparison with other rutile-type structures |
|
_database_code_amcsd 0009407 |
|
4.6213 4.6213 3.0159 90 90 90 P4_2/mnm |
|
atom x y z B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Mg 0 0 0 .0078 .0078 .0163 -.0006 0 0 |
|
F .3028 .3028 0 .0119 .0119 .0239 -.0026 0 0 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
MnF2 |
| |
Baur W H, Khan A A |
|
Acta Crystallographica B27 (1971) 2133-2139 |
|
Rutile-type compounds. VI. |
|
SiO2, GeO2 and a comparison with other rutile-type structures |
|
_database_code_amcsd 0009408 |
|
4.8738 4.8738 3.3107 90 90 90 P4_2/mnm |
|
atom x y z B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Mn 0 0 0 .0093 .0093 .0182 -.0011 0 0 |
|
F .3053 .3053 0 .0131 .0131 .0250 -.0011 0 0 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
FeF2 |
| |
Baur W H, Khan A A |
|
Acta Crystallographica B27 (1971) 2133-2139 |
|
Rutile-type compounds. VI. |
|
SiO2, GeO2 and a comparison with other rutile-type structures |
|
_database_code_amcsd 0009409 |
|
4.6945 4.6945 3.3097 90 90 90 P4_2/mnm |
|
atom x y z B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Fe 0 0 0 .0065 .0065 .0110 -.0008 0 0 |
|
F .3010 .3010 0 .0124 .0124 .0211 -.0062 0 0 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
CoF2 |
| |
Baur W H, Khan A A |
|
Acta Crystallographica B27 (1971) 2133-2139 |
|
Rutile-type compounds. VI. |
|
SiO2, GeO2 and a comparison with other rutile-type structures |
|
_database_code_amcsd 0009410 |
|
4.6954 4.6954 3.1774 90 90 90 P4_2/mnm |
|
atom x y z B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Co 0 0 0 .0051 .0051 .0100 .0000 0 0 |
|
F .3052 .3052 0 .0098 .0098 .0204 -.0034 0 0 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
NiF2 |
| |
Baur W H, Khan A A |
|
Acta Crystallographica B27 (1971) 2133-2139 |
|
Rutile-type compounds. VI. |
|
SiO2, GeO2 and a comparison with other rutile-type structures |
|
_database_code_amcsd 0009411 |
|
4.6498 4.6498 3.0838 90 90 90 P4_2/mnm |
|
atom x y z B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Ni 0 0 0 .0032 .0032 .0048 .0010 0 0 |
|
F .3012 .3012 0 .0077 .0077 .0147 -.0048 0 0 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
ZnF2 |
| |
Baur W H, Khan A A |
|
Acta Crystallographica B27 (1971) 2133-2139 |
|
Rutile-type compounds. VI. |
|
SiO2, GeO2 and a comparison with other rutile-type structures |
|
_database_code_amcsd 0009412 |
|
4.7048 4.7048 3.1338 90 90 90 P4_2/mnm |
|
atom x y z B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Zn 0 0 0 .0074 .0074 .0157 -.0006 0 0 |
|
F .3024 .3024 0 .0106 .0106 .0210 -.0023 0 0 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
CrO2 |
| |
Baur W H, Khan A A |
|
Acta Crystallographica B27 (1971) 2133-2139 |
|
Rutile-type compounds. VI. |
|
SiO2, GeO2 and a comparison with other rutile-type structures |
|
Note: data from Cloud et al (1962) |
|
_database_code_amcsd 0009413 |
|
4.421 4.421 2.917 90 90 90 P4_2/mnm |
|
atom x y z |
|
Cr 0 0 0 |
|
O .301 .301 0 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
RuO2 |
| |
Baur W H, Khan A A |
|
Acta Crystallographica B27 (1971) 2133-2139 |
|
Rutile-type compounds. VI. |
|
SiO2, GeO2 and a comparison with other rutile-type structures |
|
Note: data from Boman (1970) |
|
_database_code_amcsd 0009414 |
|
4.4919 4.4919 3.1066 90 90 90 P4_2/mnm |
|
atom x y z |
|
Ru 0 0 0 |
|
O .3058 .3058 0 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
OsO2 |
| |
Baur W H, Khan A A |
|
Acta Crystallographica B27 (1971) 2133-2139 |
|
Rutile-type compounds. VI. |
|
SiO2, GeO2 and a comparison with other rutile-type structures |
|
Note: data from Boman (1970) |
|
_database_code_amcsd 0009415 |
|
4.5003 4.5003 3.1839 90 90 90 P4_2/mnm |
|
atom x y z |
|
Os 0 0 0 |
|
O .3081 .3081 0 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Plattnerite |
|
Baur W H, Khan A A |
|
Acta Crystallographica B27 (1971) 2133-2139 |
|
Rutile-type compounds. VI. |
|
SiO2, GeO2 and a comparison with other rutile-type structures |
|
Note: data from Leciejewicz and Padlo (1962) |
|
_database_code_amcsd 0009416 |
|
4.9568 4.9568 3.3866 90 90 90 P4_2/mnm |
|
atom x y z |
|
Pb 0 0 0 |
|
O .309 .309 0 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Merrihueite |
|
Khan A A, Baur W H, Forbes W C |
|
Acta Crystallographica B28 (1972) 267-272 |
|
Synthetic magnesian merrihueite, dipotassium pentamagnesium dodecasilicate: |
|
a tetrahedral magnesiosilicate framework crystal structure |
|
Locality: synthetic |
|
_database_code_amcsd 0009423 |
|
10.222 10.222 14.152 90 90 120 P6/mcc |
|
atom x y z occ B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
K1 0 0 .25 .0032 .0032 .0023 .0016 0 0 |
|
K2 1/3 2/3 0 .5 .0028 .0028 .0018 .0014 0 0 |
|
Mg1 1/3 2/3 .25 .0016 .0016 .0014 .0008 0 0 |
|
Mg2 .5 0 .25 .0030 .0020 .0012 .0010 0 0 |
|
Si .1126 .3484 .1124 .0021 .0029 .0008 .0013 -.0001 -.0002 |
|
O1 .1239 .3788 .0062 .0062 .0009 .0032 0 0 |
|
O2 .2183 .2763 .1396 .0050 .0055 .0017 .0039 .0001 .0003 |
|
O3 .1551 .4968 .1708 .0032 .0029 .0014 .0015 -.0001 .0 |
|
|
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|
| |
|
Na(NH4)CrO4*2H2O |
| |
Khan A A, Baur W H |
|
Acta Crystallographica B28 (1972) 683-693 |
|
Salt hydrates. VIII. The crystal structures of sodium ammonium orthochromate |
|
dihydrate and magnesium diammonium bis(hydrogen orthophosphate) tetrahydrate |
|
and a discussion of the ammonium ion |
|
_database_code_amcsd 0009428 |
|
8.413 13.039 6.219 90 90 90 P2_12_12_1 |
|
atom x y z Biso |
|
Na .261 .490 .900 2.5 |
|
NH4 .156 .856 .376 2.6 |
|
Cr .0970 .1281 .3832 1.9 |
|
O1 .081 .206 .183 3.1 |
|
O2 .082 .189 .607 3.6 |
|
O3 .272 .072 .375 4.0 |
|
O4 .039 .539 .134 2.9 |
|
Wat5 .197 .633 .671 2.8 |
|
Wat6 .090 .404 .654 2.4 |
|
|
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|
| |
|
Schertelite |
|
Khan A A, Baur W H |
|
Acta Crystallographica B28 (1972) 683-693 |
|
Salt hydrates. VIII. The crystal structures of sodium ammonium orthochromate |
|
dihydrate and magnesium diammonium bis(hydrogen orthophosphate) tetrahydrate |
|
and a discussion of the ammonium ion |
|
Locality: synthetic |
|
_database_code_amcsd 0009429 |
|
11.49 23.66 8.62 90 90 90 Pbca |
|
atom x y z Biso |
|
Mg .2043 .3706 .9879 1.7 |
|
NH41 .102 .215 .121 1.0 |
|
NH42 .270 .470 .356 .5 |
|
P1 .4242 .1679 .0314 1.6 |
|
P2 .4699 .4198 .0710 1.5 |
|
O1 .385 .107 .048 2.2 |
|
O2 .344 .211 .108 2.3 |
|
O3 .056 .175 .439 1.5 |
|
OH4 .404 .314 .348 2.9 |
|
O5 .017 .362 .388 2.5 |
|
O6 .338 .423 .067 1.8 |
|
O7 .022 .466 .328 2.3 |
|
OH8 .522 .069 .398 2.9 |
|
Wat9 .089 .441 .034 1.3 |
|
Wat10 .195 .335 .211 1.6 |
|
Wat11 .216 .098 .264 2.2 |
|
Wat12 .303 .197 .422 2.8 |
|
|
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|
| |
|
Pentahydrite |
|
Baur W H, Rolin J L |
|
Acta Crystallographica B28 (1972) 1448-1455 |
|
Salt hydrates. IX. The comparison of the crystal structure of magnesium sulfate |
|
pentahydrate with copper sulfate pentahydrate and magnesium chromate pentahydrate |
|
Locality: synthetic |
|
_database_code_amcsd 0009436 |
|
6.314 10.505 6.030 81.12 109.82 105.08 P-1 |
|
atom x y z Biso B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Mg1 0 0 0 .0093 .0018 .0078 -.0005 -.0022 -.0002 |
|
Mg2 .5 .5 0 .0068 .0018 .0061 .0006 .0022 -.0002 |
|
S .0371 .2897 .6624 .0060 .0017 .0053 .0003 .0012 .0000 |
|
O1 .9464 .1509 .7309 .0125 .0023 .0104 -.0010 .0014 .0015 |
|
O2 .2680 .3344 .8331 .0083 .0028 .0128 -.0002 -.0019 -.0014 |
|
O3 .8808 .3711 .6610 .0126 .0046 .0128 .0044 .0036 -.0008 |
|
O4 .0590 .2986 .4256 .0135 .0038 .0074 -.0012 .0056 -.0003 |
|
O5 .8279 .0768 .1639 .0192 .0039 .0186 -.0004 .0114 -.0032 |
|
O6 .3086 .1139 .1848 .0149 .0032 .0119 -.0008 .0012 -.0006 |
|
O7 .4745 .4042 .3153 .0118 .0052 .0085 .0013 .0028 .0016 |
|
O8 .7567 .4077 .0318 .0118 .0063 .0104 .0047 .0022 -.0006 |
|
O9 .4589 .1324 .6699 .0113 .0051 .0178 .0009 .0035 .0006 |
|
H54 .908 .146 .260 2.5 |
|
H59 .724 .023 .230 2.5 |
|
H62 .331 .192 .117 1.9 |
|
H69 .336 .148 .321 1.9 |
|
H73 .562 .402 .411 1.8 |
|
H74 .350 .392 .349 1.8 |
|
H83 .786 .385 .919 2.1 |
|
H84 .842 .374 .179 2.1 |
|
H91 .585 .115 .733 2.2 |
|
H92 .433 .201 .706 2.2 |
|
|
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|
| |
|
Verplanckite |
|
Kampf A R, Khan A A, Baur W H |
|
Acta Crystallographica B29 (1973) 2019-2021 |
|
Barium chloride silicate with an open framework: verplanckite |
|
Locality: Esquire No. 7 mine, Big Creek, Fresno County, California, USA |
|
_database_code_amcsd 0009485 |
|
16.398 16.398 7.200 90 90 120 P6/mmm |
|
atom x y z occ Biso |
|
Ba1 .3484 0 0 2.9 |
|
Ba2 .2164 .4328 .5 2.2 |
|
MnX .2606 .5212 0 .694 1.0 |
|
TiX .2606 .5212 0 .256 1.0 |
|
FeX .2606 .5212 0 .050 1.0 |
|
Si .4440 .8880 .274 1.2 |
|
O1 .160 .499 .197 2.3 |
|
O2 .5 0 .206 .9 |
|
O3 .441 .882 .5 8.0 |
|
O4 1/3 2/3 0 .5 3.0 |
|
OH4 1/3 2/3 0 .5 3.0 |
|
Cl1 1/3 2/3 .5 5.0 |
|
Cl2 .142 .284 .118 .3 2.0 |
|
Cl3 .301 0 .5 .6 5.0 |
|
|
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|
| |
|
Biphosphammite |
|
Khan A A, Baur W H |
|
Acta Crystallographica B29 (1973) 2721-2726 |
|
Refinement of the crystal structures of ammonium dihydrogen phosphate and |
|
ammonium dihydrogen arsenate |
|
Locality: synthetic |
|
Note: known as ADP |
|
_database_code_amcsd 0009493 |
|
7.4997 7.4997 7.5494 90 90 90 I-42d |
|
atom x y z occ Biso B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
P 0 0 0 .0055 .0055 .0084 0 0 0 |
|
N 0 0 .5 .0110 .0110 .0088 0 0 0 |
|
O .0843 .1466 .1151 .0075 .0083 .0118 .0013 -.0022 -.0037 |
|
H(n) -.002 .089 .563 2.8 |
|
H(o) .25 .150 .125 .5 5 |
|
|
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|
| |
|
NH4H2AsO4 |
| |
Khan A A, Baur W H |
|
Acta Crystallographica B29 (1973) 2721-2726 |
|
Refinement of the crystal structures of ammonium dihydrogen phosphate and |
|
ammonium dihydrogen arsenate |
|
Note: known as ADA |
|
_database_code_amcsd 0009494 |
|
7.6998 7.6998 7.7158 90 90 90 I-42d |
|
atom x y z occ Biso B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
As 0 0 0 .0057 .0057 .0089 0 0 0 |
|
N 0 0 .5 .0112 .0112 .0089 0 0 0 |
|
O .0869 .1578 .1233 .0078 .0088 .0145 .0019 -.0028 -.0048 |
|
H(n) .014 .120 .567 2.4 |
|
H(o) .25 .199 .125 .5 4.6 |
|
|
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|
| |
|
KH2PO4 |
| |
Baur W H |
|
Acta Crystallographica B29 (1973) 2726-2731 |
|
Reconstruction of local atomic environments in the disordered |
|
hydrogen-bonded crystal structures of paraelectric ammonium |
|
dihydrogen phosphate and potassium dihydrogen phosphate |
|
Note: known as KDP |
|
Note: polymorph of archerite |
|
_database_code_amcsd 0009495 |
|
7.434 7.434 6.945 90 90 90 P2_12_12_1 |
|
atom x y z |
|
K 0 0 .5 |
|
P 0 0 0 |
|
O1 .0897 .1515 .1256 |
|
O2 .1557 .9181 .8743 |
|
O3 .9262 .8568 .1303 |
|
O4 .8618 .0831 .8699 |
|
H1 .232 .146 .128 |
|
H2 .146 .776 .882 |
|
|
| Download AMC data (View Text File)
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|
| |
|
NH4H2PO4 |
| |
Baur W H |
|
Acta Crystallographica B29 (1973) 2726-2731 |
|
Reconstruction of local atomic environments in the disordered |
|
hydrogen-bonded crystal structures of paraelectric ammonium |
|
dihydrogen phosphate and potassium dihydrogen phosphate |
|
Note: polymorph of biphosphammite |
|
_database_code_amcsd 0009496 |
|
7.4997 7.4997 7.5493 90 90 90 P2_12_12_1 |
|
atom x y z |
|
N 0 0 .5 |
|
Hn1 .014 .111 .573 |
|
Hn2 .986 .889 .573 |
|
Hn3 .889 .014 .427 |
|
Hn4 .111 .986 .427 |
|
P 0 0 0 |
|
O(h1) .0918 .1471 .1174 |
|
O(h2) .1525 .9181 .8823 |
|
O3 .9253 .8573 .1182 |
|
O4 .8637 .0863 .8823 |
|
H(o1) .233 .148 .130 |
|
H(o2) .142 .777 .881 |
|
|
| Download AMC data (View Text File)
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|
| |
|
Natrophosphate |
|
Baur W H, Tillmanns E |
|
Acta Crystallographica B30 (1974) 2218-2224 |
|
Salt hydrates. X. The crystal structure determinations of heptasodium fluoride |
|
bisphosphate 19-hydrate and heptasodium fluoride bisarsenate 19-hydrate and |
|
the computer simulation of the isomorphous vanadate salt |
|
Note: not all H were located |
|
Locality: synthetic |
|
_database_code_amcsd 0009515 |
|
27.7550 27.7550 27.7550 90 90 90 *Fd3c |
|
.375 .375 .375 |
|
atom x y z occ Biso B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Na .48768 .08448 .01325 .00097 .00107 .00084 -.00009 .00003 .00003 |
|
NaA .20173 .20173 .20173 .5 .00155 .00155 .00155 -.00003 -.00003 -.00003 |
|
P1 .125 .125 .125 .00068 .00068 .00068 0 0 0 |
|
P2 .875 .125 .125 .00061 .00061 .00045 0 0 0 |
|
O1 .13886 .07914 .09940 1/3 .00175 .00126 .00136 .00013 .00019 -.00064 |
|
O2 .40697 .08099 .13524 .00081 .00071 .00087 .00013 -.00006 .00006 |
|
Ow3 .07205 .00249 .09648 .00084 .00123 .00094 -.00006 -.00016 .00016 |
|
Ow4 .40311 .07079 .01069 .00094 .00094 .00087 .00026 -.00009 .00000 |
|
Ow5 .28464 .03587 .08242 .00272 .00110 .00120 -.00064 .00058 -.00013 |
|
F 0 0 0 .00077 .00077 .00077 .00003 .00003 .00003 |
|
WatA .20173 .20173 .20173 .5 .00155 .00155 .00155 -.00003 -.00003 -.00003 |
|
H31 .094 .023 .112 3.1 |
|
H32 .275 .136 .084 3.1 |
|
H42a .382 .086 .034 .5 2.9 |
|
H42b .418 .016 .113 .5 2.9 |
|
H52 .445 .166 .060 5.2 |
|
|
| Download AMC data (View Text File)
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|
| |
|
Na6F(H2O)18(NaH2O)(AsO4)2 |
| |
Baur W H, Tillmanns E |
|
Acta Crystallographica B30 (1974) 2218-2224 |
|
Salt hydrates. X. The crystal structure determination of heptasodium fluoride |
|
bisphosphate 19-hydrate and heptasodium fluoride bisarsenate 19-hydrate and the |
|
computer simulation of the isomorphous vanadate salt |
|
_database_code_amcsd 0009516 |
|
28.12 28.12 28.12 90 90 90 *Fd3c |
|
.375 .375 .375 |
|
atom x y z occ B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Na .4875 .0838 .0135 .00066 .00094 .00072 -.00025 .00009 -.00019 |
|
F 0 0 0 .00066 .00066 .00066 .00015 .00015 .00015 |
|
NaA .2032 .2032 .2032 .5 .00142 .00142 .00142 -.00006 -.00006 -.00006 |
|
WatA .2032 .2032 .2032 .5 .00142 .00142 .00142 -.00006 -.00006 -.00006 |
|
As1 .125 .125 .125 .00044 .00044 .00044 0 0 0 |
|
As2 .875 .125 .125 .00041 .00041 .00034 0 0 0 |
|
O1 .1387 .0760 .0950 1/3 .00145 .00243 .00129 .00031 -.00069 -.00085 |
|
O2 .4099 .0773 .1375 .00050 .00047 .00050 .00022 -.00006 .00012 |
|
Wat3 .0725 .0023 .0963 .00069 .00110 .00056 .00006 -.00012 .00019 |
|
Wat4 .4027 .0699 .0112 .00091 .00053 .00075 .00015 -.00015 .00006 |
|
Wat5 .2842 .0344 .0829 .00249 .00082 .00104 -.00044 .00082 -.00028 |
|
|
| Download AMC data (View Text File)
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|
| |
|
Zunyite |
|
Baur W H, Ohta T |
|
Acta Crystallographica B38 (1982) 390-401 |
|
The Si5O16 pentamer in zunyite refined and empirical relations for individual |
|
silicon-oxygen bonds |
|
Locality: Quartzsite, Arizona, USA |
|
_database_code_amcsd 0009752 |
|
13.8654 13.8654 13.8654 90 90 90 F-43m |
|
atom x y z occ Biso |
|
Si1 .25 .25 .25 .31 |
|
Si2 .11430 .11430 .11430 .26 |
|
Al1 .75 .75 .75 .25 |
|
Al2 .08556 .08556 .76670 .35 |
|
O1 .82478 .82478 .82478 .35 |
|
O2 .18243 .18243 .18243 .89 |
|
O3 .27949 0 0 .66 |
|
O4 .17870 .17870 .54601 2/3 .63 |
|
F4 .17870 .17870 .54601 1/3 .63 |
|
O5 .13834 .13834 .00152 .44 |
|
Cl .5 .5 .5 .77 |
|
H1a .228 .228 .530 1/3 13.00 |
|
H1b .190 .190 .480 1/3 13.00 |
|
H2 .336 0 0 1.90 |
|
|
| Download AMC data (View Text File)
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|
| |
|
Zunyite |
|
Baur W H, Ohta T |
|
Acta Crystallographica B38 (1982) 390-401 |
|
The Si5O16 pentamer in zunyite refined and empirical relations for individual |
|
silicon-oxygen bonds |
|
Locality: Zuni Mine, Colorado, USA |
|
Sample: M9003 |
|
_database_code_amcsd 0009753 |
|
13.8796 13.8796 13.8796 90 90 90 F-43m |
|
atom x y z occ Biso |
|
Si1 .25 .25 .25 .75 .37 |
|
Al1 .25 .25 .25 .25 .37 |
|
Si2 .11399 .11399 .11399 .30 |
|
Al1 .75 .75 .75 .30 |
|
Al2 .08565 .08565 .76675 .38 |
|
O1 .82472 .82472 .82472 .38 |
|
O2 .18128 .18128 .18128 1.07 |
|
O3 .27927 0 0 .67 |
|
O4 .17866 .17866 .54558 2/3 .68 |
|
F4 .17866 .17866 .54558 1/3 .68 |
|
O5 .13802 .13802 .00119 .49 |
|
Cl .5 .5 .5 .92 |
|
H1a .228 .228 .530 1/3 13.00 |
|
H1b .190 .190 .480 1/3 13.00 |
|
H2 .352 0 0 1.90 |
|
|
| Download AMC data (View Text File)
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|
| |
|
Zn3(BO3)2 |
| |
Baur W H, Tillmanns E |
|
Zeitschrift fur Kristallographie 131 (1970) 213-221 |
|
The space group and crystal structure of trizinc diorthoborate |
|
_database_code_amcsd 0010709 |
|
23.406 5.048 8.381 90 97.53 90 I2/c |
|
atom x y z Biso |
|
Zn1 .0495 .8291 .3746 .61 |
|
Zn2 .1275 .6841 .7488 .53 |
|
Zn3 .2095 .6921 .4992 .60 |
|
B1 .0660 .3213 .5320 -.3 |
|
B2 .1870 .1835 .6683 -.2 |
|
O1 .0363 .2018 .6362 .2 |
|
O2 .0820 .5885 .5408 .1 |
|
O3 .0798 .1874 .4001 .7 |
|
O4 .1843 .9117 .6632 0 |
|
O5 .2149 .3132 .5537 .2 |
|
O6 .1633 .6783 .2847 .4 |
|
|
| Download AMC data (View Text File)
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|
| |
|
Metavauxite |
|
Baur W H, Rao B R |
| |
Die Naturwissenschaften 54 (1967) 561-561 |
|
The crystal structure of metavauxite |
|
_database_code_amcsd 0012432 |
|
10.22 9.56 6.94 90 97.9 90 P2_1/c |
|
atom x y z Biso |
|
Fe 0 0 0 1.2 |
|
Al .511 .254 .129 .7 |
|
P .328 .538 .074 .9 |
|
O1 .393 .400 .027 .7 |
|
O2 .388 .598 .270 1.0 |
|
O3 .338 .642 .910 .9 |
|
O4 .180 .507 .078 .9 |
|
OH5 .507 .323 .379 .8 |
|
Wat6 .357 .138 .150 1.1 |
|
Wat7 .032 .102 .286 1.4 |
|
Wat8 .123 .355 .379 1.2 |
|
Wat9 .830 .365 .428 1.7 |
|
|
| Download AMC data (View Text File)
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|
| |
|
Lithiophosphate |
|
Baur W H |
| |
Inorganic and Nuclear Chemistry Letters 16 (1980) 525-527 |
|
Solid solutions between octahedral and tetrahedral olivine types in |
|
Li-Zn-germanates |
|
Locality: synthetic |
|
Note: this is the quenchable high-temperature form |
|
_database_code_amcsd 0012724 |
|
6.1147 10.475 4.9228 90 90 90 Pmnb |
|
atom x y z Biso |
|
Li1 .503 .163 .301 1.2 |
|
Li2 .75 .423 .202 1.2 |
|
P .25 .4115 .3088 .39 |
|
O1 .0422 .3419 .2055 .79 |
|
O2 .25 .0518 .2936 .62 |
|
O3 .75 .0900 .1223 .54 |
|
|
| Download AMC data (View Text File)
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|
| |
|
Paravauxite |
|
Baur W H |
| |
Neues Jahrbuch fur Mineralogie, Monatshefte 1969 (1969) 430-433 |
|
The crystal structure of paravauxite, Fe2+Al2(PO4)2(OH)2(OH2)6*2H2O |
|
_database_code_amcsd 0014737 |
|
5.233 10.541 6.962 106.9 110.8 72.1 P-1 |
|
atom x y z Biso |
|
Fe 0 0 0 1.1 |
|
Al1 0 .5 0 .6 |
|
Al2 0 .5 .5 .6 |
|
P .3431 .6665 .9224 .6 |
|
Op1 .1639 .6481 .0420 .8 |
|
Op2 .2935 .5759 .7002 .9 |
|
Op3 .2691 .8167 .9069 1.2 |
|
Op4 .3405 .3720 .9567 .8 |
|
Oh5 .1398 .5034 .2912 .9 |
|
Ow6 .2333 .3189 .5437 1.1 |
|
Ow7 .2474 .0124 .3195 2.2 |
|
Ow8 .2225 .1085 .9283 2.3 |
|
Ow9 .2640 .8072 .5050 2.1 |
|
H1 .31 .50 .30 3.0 |
|
H2 .27 .30 .68 3.0 |
|
H3 .41 .30 .52 3.0 |
|
H4 .25 .08 .39 3.0 |
|
H5 .25 .93 .37 3.0 |
|
H6 .17 .16 .95 3.0 |
|
H7 .36 .14 .03 3.0 |
|
H8 .30 .75 .64 3.0 |
|
H9 .16 .74 .46 3.0 |
|
|
| Download AMC data (View Text File)
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|
| |
|
Willhendersonite |
|
Tillmanns E, Fischer R X, Baur W H |
| |
Neues Jahrbuch fur Mineralogie, Monatshefte 1984 (1984) 547-558 |
|
Chabazite-type framework in the new zeolite willhendersonite, KCaAl3Si3O12*5H2O |
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_database_code_amcsd 0014793 |
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9.206 9.216 9.500 92.34 92.70 90.12 P-1 |
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atom x y z occ Biso |
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KX5A .4770 .871 .4683 .5 10.3 |
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KX5C .1162 .5121 .5392 .5 7.2 |
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CaX1 .2006 .2013 .2042 .84 |
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AlT1 .6565 .9071 .1492 .52 |
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SiT2 .3122 .8948 .1067 .53 |
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AlT3 .0902 .8477 .3425 .51 |
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SiT4 .1086 .3444 .8549 .50 |
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AlT5 .8890 .3128 .0910 .54 |
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SiT6 .8505 .1034 .3399 .49 |
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O1A .7466 .2439 .9846 .9 |
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OlB .6936 .0554 .2681 .8 |
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O1C .9739 .3151 .7392 .8 |
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O2A .1532 .5129 .8495 .9 |
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O2B .4749 .8624 .1662 .9 |
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O2C .8276 .1874 .4908 .7 |
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O3A .2503 .2518 .8179 .9 |
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O3B .9360 .2087 .2381 .7 |
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O3C .7877 .0636 .7599 .9 |
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O4A .0575 .3043 .0106 .9 |
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O4B .3053 .0441 .0213 .9 |
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O4C .0577 .0406 .6363 .8 |
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WatX2A .531 .250 .569 .5 4.9 |
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WatX2C .742 .472 .427 .5 4.9 |
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WatX5B .5073 .5473 .1451 5.2 |
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WatX6A .7759 .7913 .5410 2.5 |
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WatX6B .5393 .7482 .7601 2.8 |
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WatX6C .2259 .4609 .2608 2.6 |
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Metanatrolite |
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Joswig W, Baur W H |
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Neues Jahrbuch fur Mineralogie, Monatshefte 1995 (1995) 26-38 |
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The extreme collapse of a framework of NAT topology: |
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the crystal structure of a metanatrolite (dehydrated natrolite) at 548 K |
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Locality: Salesl, Czech Republic |
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Sample: T = 548 K |
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_database_code_amcsd 0014871 |
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16.277 17.045 6.434 90 90 90.08 F2 |
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atom x y z occ Uiso |
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Si11 0 0 -.0129 .888 .0417 |
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Si12 .25 .25 .2433 .900 .0401 |
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Si21 .13708 .23414 .6144 .903 .0410 |
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Si22 .11015 .97849 .3609 .894 .0416 |
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Al11 .02695 .10535 .6065 .919 .0448 |
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Al12 .26789 .14297 .8610 .898 .0420 |
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O11 .0416 .0695 .8560 .064 |
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O12 .2378 .1720 .1080 .061 |
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O21 .0434 .2073 .5960 .055 |
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O22 .2069 -.0425 .3500 .054 |
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O31 .0913 .0691 .4070 .058 |
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O32 .1478 .3033 .7803 .068 |
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O41 .0712 -.0761 .5407 .063 |
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O42 .1924 .1606 .6808 .069 |
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O51 .0721 -.0409 .1369 .059 |
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O52 .1684 .2644 .3849 .063 |
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Na1 .0611 .1831 .1310 .85 .108 |
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Na2 .3100 .0683 .332 .41 .078 |
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Na21 .2844 .0701 .409 .41 .086 |
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Metanatrolite |
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Baur W H, Joswig W |
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Neues Jahrbuch fur Mineralogie, Monatshefte 1996 (1996) 171-187 |
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The phases of natrolite occurring during dehydration and rehydration studied |
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by single crystal X-ray diffraction methods between room temperature and 923 K |
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Locality: Khibiny, Kola peninsula, Russia |
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Sample: T = 598 K, crystal IV, "metanatrolite" |
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_database_code_amcsd 0014887 |
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16.223 17.029 6.438 90 90 90.0 F2 |
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atom x y z occ Uiso |
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Na1 .0620 .1828 .1322 .940 .094 |
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Na2 .3110 .0626 .3292 .47 .066 |
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Na21 .2871 .0728 .3988 .47 .071 |
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Al11 .02641 .10551 .6050 .903 .0288 |
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Al12 .26764 .14240 .8613 .908 .0303 |
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Si11 0 0 -.01031 .908 .0316 |
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Si12 .25 .25 .2408 .924 .0304 |
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Si21 .13714 .23497 .6151 .907 .0293 |
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Si22 .11042 -.02143 .3617 .907 .0279 |
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O11 .0413 .0701 .8596 .0493 |
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O12 .2359 .1711 .1100 .0420 |
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O21 .0412 .2084 .5954 .0434 |
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O22 .2083 -.0416 .3482 .0396 |
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O31 .0905 .0699 .4052 .0479 |
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O32 .1465 .3033 .7830 .0498 |
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O41 .0724 -.0757 .5440 .0476 |
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O42 .1916 .1593 .6796 .0540 |
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O51 .0721 -.0414 .1317 .0462 |
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O52 .1688 .2650 .3865 .0453 |
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Metanatrolite |
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Baur W H, Joswig W |
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Neues Jahrbuch fur Mineralogie, Monatshefte 1996 (1996) 171-187 |
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The phases of natrolite occurring during dehydration and rehydration studied |
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by single crystal X-ray diffraction methods between room temperature and 923 K |
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Locality: Khibiny, Kola peninsula, Russia |
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Sample: T = 573 K, crystal II, "metanatrolite" |
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_database_code_amcsd 0014888 |
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16.244 17.018 6.4295 90 90 90.0 F2 |
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atom x y z occ Uiso |
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Na1 .0605 .1829 .134 .096 |
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Na2 .3137 .0629 .331 .41 .064 |
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Na21 .2836 .0747 .392 .41 .052 |
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Al11 .0264 .1050 .6065 .0305 |
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Al12 .2682 .1423 .8613 .0289 |
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Si11 0 0 -.01060 .0297 |
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Si12 .25 .25 .2419 .0305 |
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Si21 .1371 .2343 .6186 .0307 |
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Si22 .1109 -.0207 .3597 .0270 |
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O11 .0422 .0690 .8553 .040 |
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O12 .2375 .1712 .1096 .038 |
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O21 .0417 .2079 .6030 .039 |
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O22 .2075 -.0425 .3456 .029 |
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O31 .0911 .0703 .4059 .034 |
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O32 .1471 .3039 .7782 .042 |
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O41 .0726 -.0752 .5414 .037 |
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O42 .1913 .1591 .6793 .044 |
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O51 .0723 -.0406 .1305 .040 |
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O52 .1675 .2657 .3876 .039 |
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Metanatrolite |
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Baur W H, Joswig W |
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Neues Jahrbuch fur Mineralogie, Monatshefte 1996 (1996) 171-187 |
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The phases of natrolite occurring during dehydration and rehydration studied |
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by single crystal X-ray diffraction methods between room temperature and 923 K |
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Locality: Khibiny, Kola peninsula, Russia |
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Sample: T = 723 K, crystal II, "metanatrolite" |
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_database_code_amcsd 0014889 |
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16.575 17.427 6.4610 90 90 90.0 F2 |
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atom x y z occ Uiso |
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Na1 .0565 .1833 .1384 .153 |
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Na2 .3025 .0602 .334 .41 .128 |
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Na21 .2628 .0731 .423 .41 .069 |
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Al11 .0300 .1018 .6082 .0409 |
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Al12 .2731 .1451 .8598 .0371 |
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Si11 0 0 -.01270 .0378 |
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Si12 .25 .25 .2430 .0434 |
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Si21 .1394 .2302 .6185 .0364 |
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Si22 .1088 -.0240 .3588 .0398 |
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O11 .0398 .0685 .8513 .057 |
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O12 .2447 .1721 .1104 .056 |
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O21 .0454 .2032 .6033 .055 |
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O22 .2016 -.0487 .3443 .039 |
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O31 .0981 .0652 .4278 .052 |
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O32 .1480 .3002 .7649 .082 |
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O41 .0681 -.0795 .5296 .053 |
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O42 .1942 .1612 .6852 .062 |
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O51 .0699 -.0393 .1302 .063 |
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O52 .1696 .2582 .3901 .056 |
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Metanatrolite |
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Baur W H, Joswig W |
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Neues Jahrbuch fur Mineralogie, Monatshefte 1996 (1996) 171-187 |
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The phases of natrolite occurring during dehydration and rehydration studied |
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by single crystal X-ray diffraction methods between room temperature and 923 K |
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Locality: Khibiny, Kola peninsula, Russia |
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Sample: T = 773 K, crystal II, "metanatrolite" |
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_database_code_amcsd 0014890 |
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16.736 17.622 6.4649 90 90 90.0 F2 |
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atom x y z occ Uiso |
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Na1 .0500 .1831 .1441 .92 .196 |
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Na2 .2942 .0583 .374 .41 .168 |
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Na21 .2523 .0714 .415 .41 .064 |
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Al11 .0319 .1008 .6083 .0437 |
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Al12 .2754 .1468 .8594 .0412 |
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Si11 0 0 -.01290 .0411 |
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Si12 .25 .25 .2428 .0459 |
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Si21 .1412 .2275 .6152 .0387 |
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Si22 .1069 -.0259 .3627 .0433 |
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O11 .0369 .0687 .8544 .065 |
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O12 .2491 .1733 .1112 .066 |
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O21 .0471 .2021 .6043 .056 |
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O22 .1978 -.0532 .3468 .051 |
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O31 .0992 .0625 .4300 .048 |
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O32 .1472 .2966 .7634 .066 |
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O41 .0662 -.0811 .5165 .060 |
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O42 .1982 .1596 .6918 .066 |
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O51 .0704 -.0351 .1298 .074 |
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O52 .1724 .2535 .3875 .072 |
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Metanatrolite |
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Baur W H, Joswig W |
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Neues Jahrbuch fur Mineralogie, Monatshefte 1996 (1996) 171-187 |
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The phases of natrolite occurring during dehydration and rehydration studied |
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by single crystal X-ray diffraction methods between room temperature and 923 K |
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Locality: Khibiny, Kola peninsula, Russia |
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Sample: T = 573 K, crystal III, "metanatrolite" |
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_database_code_amcsd 0014891 |
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16.292 17.084 6.449 90 90 90.0 F2 |
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atom x y z occ Uiso |
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Na1 .0614 .1836 .1320 .095 |
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Na2 .2138 .0621 .3337 .46 .080 |
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Na21 .2833 .0735 .396 .46 .067 |
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Al11 .02673 .10512 .6064 .0294 |
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Al12 .26843 .14258 .8619 .0289 |
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Si11 0 0 -.0113 .0276 |
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Si12 .25 .25 .2422 .0299 |
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Si21 .13731 .23393 .6149 .0290 |
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Si22 .11008 -.02155 .3614 .0284 |
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O11 .0422 .0691 .8585 .0423 |
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O12 .2371 .1711 .1108 .0416 |
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O21 .0421 .2071 .5972 .0342 |
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O22 .2075 -.0430 .3504 .0345 |
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O31 .0913 .0694 .4090 .0383 |
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O32 .1482 .3033 .7820 .0440 |
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O41 .0723 -.0762 .541 .0379 |
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O42 .1925 .1593 .6809 .0440 |
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O51 .0715 -.0411 .1317 .0387 |
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O52 .1684 .2644 .3853 .0414 |
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Natrolite |
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Baur W H, Joswig W |
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Neues Jahrbuch fur Mineralogie, Monatshefte 1996 (1996) 171-187 |
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The phases of natrolite occurring during dehydration and rehydration studied |
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by single crystal X-ray diffraction methods between room temperature and 923 K |
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Locality: Khibiny, Kola peninsula, Russia |
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Sample: T = 823 K, crystal III, "high natrolite" |
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_database_code_amcsd 0014892 |
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17.324 17.638 6.416 90 90 90 Fdd2 |
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atom x y z occ Uiso |
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Na1 .067 .312 .306 .25 .14 |
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Na2 .017 .326 .690 .25 .056 |
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Na3 -.041 .312 .647 .25 .12 |
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Na4 .110 .136 .068 .25 .15 |
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Al -.0283 -.1013 .6128 .080 |
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Si1 0 0 -.0020 .048 |
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Si2 -.1463 -.2247 .6262 .072 |
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O1 .0203 .0704 .838 .15 |
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O2 .0598 .1978 .615 .09 |
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O3 -.1525 -.3029 .716 .128 |
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O4 .1998 .1626 .741 .172 |
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O5 .1786 .2245 .407 .108 |
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Natrolite |
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Baur W H, Joswig W |
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Neues Jahrbuch fur Mineralogie, Monatshefte 1996 (1996) 171-187 |
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The phases of natrolite occurring during dehydration and rehydration studied |
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by single crystal X-ray diffraction methods between room temperature and 923 K |
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Locality: Khibiny, Kola peninsula, Russia |
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Sample: T = 573 K, crystal III, "high natrolite" |
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_database_code_amcsd 0014893 |
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17.328 17.551 6.385 90 90 90 Fdd2 |
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atom x y z occ Uiso |
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Na1 .047 .310 .342 .25 .13 |
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Na2 .010 .325 .692 .25 .083 |
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Na3 -.065 .274 .596 .25 .14 |
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Na4 .105 .127 .054 .25 .094 |
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Al -.0277 -.1038 .6128 .089 |
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Si1 0 0 -.0102 .050 |
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Si2 -.1470 -.2242 .6273 .072 |
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O1 .0182 .0715 .830 .16 |
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O2 .0572 .1994 .614 .077 |
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O3 -.1510 -.3052 .727 .152 |
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O4 .1885 .1572 .753 .18 |
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O5 .1820 .2209 .390 .152 |
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Natrolite |
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Baur W H, Joswig W |
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Neues Jahrbuch fur Mineralogie, Monatshefte 1996 (1996) 171-187 |
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The phases of natrolite occurring during dehydration and rehydration studied |
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by single crystal X-ray diffraction methods between room temperature and 923 K |
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Locality: Khibiny, Kola peninsula, Russia |
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Sample: T = 293 K, crystal III, "postnatrolite" |
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_database_code_amcsd 0014894 |
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18.221 18.331 6.536 90 90 90 Fdd2 |
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atom x y z occ Uiso |
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Na .2238 .0260 .611 .87 .083 |
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Al .0363 .0952 .6151 .055 |
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Si1 0 0 -.0024 .0289 |
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Si2 .1555 .2134 .6297 .053 |
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O1 .0243 .0688 .861 .062 |
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O2 .0713 .1837 .603 .036 |
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O3 .0978 .0368 .487 .086 |
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O4 .2054 .1513 .729 .062 |
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O5 .1825 .2269 .402 .051 |
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Wat .0621 .1891 .119 .75 .061 |
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Muirite |
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Khan A A, Baur W H |
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Science 173 (1971) 916-918 |
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Eight-membered cyclosilicate rings in muirite |
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Locality: Esquire No. 7 mine, Big Creek, Fresno County, California |
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14.030 14.030 5.635 90 90 90 P4/mmm |
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atom x y z occ Biso |
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Ba(1) .5 .1656 0 1.15 |
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Ba(2) 0 0 0 3.3 |
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Ba(3) .5 .5 .2447 .5 1.78 |
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Ba(4) .2671 .2671 .5 1.14 |
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CaX .3635 0 .5 .5 .5 |
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MnX .3635 0 .5 .25 .5 |
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TiX .3635 0 .5 .25 .5 |
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Si .2654 .1030 0 .97 |
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O(1) .2074 0 0 1.7 |
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O(2) .1801 .1801 .0643 .5 1.3 |
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O(3) .3289 .1141 .2345 1.9 |
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OH(4) .5 0 .2619 3.7 |
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Wat(5) .0977 .0977 .5 4.7 |
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Cl(1) .5 .2777 .5 1.6 |
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Cl(2) .3525 .3525 0 1.5 |
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