American Mineralogist Crystal Structure Database

82 matching records for this search.

Faujasite-Na
Download hom/faujasitena.pdf
Baur W H
Download am/vol49/AM49_697.pdf
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
Download hom/vauxite.pdf
Baur W H, Rama Rao B
Download am/vol53/AM53_1025.pdf
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
Download hom/pseudolaueite.pdf
Baur W H
Download am/vol54/AM54_1312.pdf
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
Download hom/forsterite.pdf
Baur W H
Download am/vol57/AM57_709.pdf
American Mineralogist 57 (1972) 709-731
Computer-simulated crystal structures of observed and hypothetical Mg2SiO4
polymorphs of low and high density
Locality: hypothetical
_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
Download hom/wadsleyite.pdf
Baur W H
Download am/vol57/AM57_709.pdf
American Mineralogist 57 (1972) 709-731
Computer-simulated crystal structures of observed and hypothetical Mg2SiO4
Polymorphs of low and high density
Locality: hypothetical
_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
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Ringwoodite
Download hom/ringwoodite.pdf
Baur W H
Download am/vol57/AM57_709.pdf
American Mineralogist 57 (1972) 709-731
Computer-simulated crystal structures of observed and hypothetical Mg2SiO4
polymorphs of low and high density
normal
Locality: hypothetical
_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
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Ringwoodite
Download hom/ringwoodite.pdf
Baur W H
Download am/vol57/AM57_709.pdf
American Mineralogist 57 (1972) 709-731
Computer-simulated crystal structures of observed and hypothetical Mg2SiO4
polymorphs of low and high density
inverse
Locality: hypothetical
_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
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Mg2SiO4
 
Baur W H
Download am/vol57/AM57_709.pdf
American Mineralogist 57 (1972) 709-731
Computer-simulated crystal structures of observed and hypothetical Mg2SiO4
polymorphs of low and high density
Model I
Locality: hypothetical
_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
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Mg2SiO4
 
Baur W H
Download am/vol57/AM57_709.pdf
American Mineralogist 57 (1972) 709-731
Computer-simulated crystal structures of observed and hypothetical Mg2SiO4
polymorphs of low and high density
Model II
Locality: hypothetical
_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
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Mg2SiO4
 
Baur W H
Download am/vol57/AM57_709.pdf
American Mineralogist 57 (1972) 709-731
Computer-simulated crystal structures of observed and hypothetical Mg2SiO4
polymorphs of low and high density
Model III
Locality: hypothetical
_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
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Mg2SiO4
 
Baur W H
Download am/vol57/AM57_709.pdf
American Mineralogist 57 (1972) 709-731
Computer-simulated crystal structures of observed and hypothetical Mg2SiO4
polymorphs of low and high density
Sr2PbO4 structure
Locality: hypothetical
_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
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Mg2SiO4
 
Baur W H
Download am/vol57/AM57_709.pdf
American Mineralogist 57 (1972) 709-731
Computer-simulated crystal structures of observed and hypothetical Mg2SiO4
polymorphs of low and high density
K2MgF4 structure
Locality: hypothetical
_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
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Tridymite
Download hom/tridymite.pdf
Dollase W A, Baur W H
Download am/vol61/AM61_971.pdf
American Mineralogist 61 (1976) 971-978
The superstructure of meteoritic low tridymite solved by computer simulation
Locality: Steinbach meteorite, Saxony, Germany
_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
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Lawsonite
Download hom/lawsonite.pdf
Baur W H
Download am/vol63/AM63_311.pdf
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
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Natrolite
Download hom/natrolite.pdf
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 Uiso 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     .024
H2    .086  .198  .166     .019
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Natrolite
Download hom/natrolite.pdf
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  Uiso 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  .127
H2    .094  .196  .160  .093
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Natrolite
Download hom/natrolite.pdf
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
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Baratovite
Download hom/baratovite.pdf
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
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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
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Natrolite
Download hom/natrolite.pdf
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
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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
Download hom/natrolite.pdf
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
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Scolecite
Download hom/scolecite.pdf
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
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Rutile
Download hom/rutile.pdf
Baur W H
Download http://scripts.iucr.org/cgi-bin/openurl?genre=article&issn=0365-110X&volume=9&spage=515
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
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Cassiterite
Download hom/cassiterite.pdf
Baur W H
Download http://scripts.iucr.org/cgi-bin/openurl?genre=article&issn=0365-110X&volume=9&spage=515
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
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Sellaite
Download hom/sellaite.pdf
Baur W H
Download http://scripts.iucr.org/cgi-bin/openurl?genre=article&issn=0365-110X&volume=9&spage=515
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
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Argutite
Download hom/argutite.pdf
Baur W H
Download http://scripts.iucr.org/cgi-bin/openurl?genre=article&issn=0365-110X&volume=9&spage=515
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
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Amblygonite
Download hom/amblygonite.pdf
Baur W H
Download http://scripts.iucr.org/cgi-bin/openurl?genre=article&issn=0365-110X&volume=12&spage=988
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
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Starkeyite
Download hom/starkeyite.pdf
Baur W H
Download http://scripts.iucr.org/cgi-bin/openurl?genre=article&issn=0365-110X&volume=15&spage=815
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
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Rozenite
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Baur W H
Download http://scripts.iucr.org/cgi-bin/openurl?genre=article&issn=0365-110X&volume=15&spage=815
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
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Starkeyite
Download hom/starkeyite.pdf
Baur W H
Download http://scripts.iucr.org/cgi-bin/openurl?genre=article&issn=0365-110X&volume=17&spage=863
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
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Melanterite
Download hom/melanterite.pdf
Baur W H
Download http://scripts.iucr.org/cgi-bin/openurl?genre=article&issn=0365-110X&volume=17&spage=1167
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
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Epsomite
Download hom/epsomite.pdf
Baur W H
Download http://scripts.iucr.org/cgi-bin/openurl?genre=article&issn=0365-110X&volume=17&spage=1361
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
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Bonattite
Download hom/bonattite.pdf
Zahrobsky R F, Baur W H
Download http://scripts.iucr.org/cgi-bin/openurl?genre=article&issn=0108-7681&volume=24&spage=508
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
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Na2HAsO4*7H2O
 
Baur W H, Khan A A
Download http://scripts.iucr.org/cgi-bin/openurl?genre=article&issn=0108-7681&volume=26&spage=1584
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
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Na2HPO4*7H2O
 
Baur W H, Khan A A
Download http://scripts.iucr.org/cgi-bin/openurl?genre=article&issn=0108-7681&volume=26&spage=1584
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
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Na3PO4(NaOH).167*12H2O
 
Tillmanns E, Baur W H
Download http://scripts.iucr.org/cgi-bin/openurl?genre=article&issn=0108-7681&volume=27&spage=2124
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
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Na3VO4(NaOH).155*12H2O
 
Tillmanns E, Baur W H
Download http://scripts.iucr.org/cgi-bin/openurl?genre=article&issn=0108-7681&volume=27&spage=2124
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
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Na3AsO4(NaOH).13*12H2O
 
Tillmanns E, Baur W H
Download http://scripts.iucr.org/cgi-bin/openurl?genre=article&issn=0108-7681&volume=27&spage=2124
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
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Stishovite
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Baur W H, Khan A A
Download http://scripts.iucr.org/cgi-bin/openurl?genre=article&issn=0108-7681&volume=27&spage=2133
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
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Rutile
Download hom/rutile.pdf
Baur W H, Khan A A
Download http://scripts.iucr.org/cgi-bin/openurl?genre=article&issn=0108-7681&volume=27&spage=2133
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
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Argutite
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Baur W H, Khan A A
Download http://scripts.iucr.org/cgi-bin/openurl?genre=article&issn=0108-7681&volume=27&spage=2133
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
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Cassiterite
Download hom/cassiterite.pdf
Baur W H, Khan A A
Download http://scripts.iucr.org/cgi-bin/openurl?genre=article&issn=0108-7681&volume=27&spage=2133
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
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Sellaite
Download hom/sellaite.pdf
Baur W H, Khan A A
Download http://scripts.iucr.org/cgi-bin/openurl?genre=article&issn=0108-7681&volume=27&spage=2133
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
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MnF2
 
Baur W H, Khan A A
Download http://scripts.iucr.org/cgi-bin/openurl?genre=article&issn=0108-7681&volume=27&spage=2133
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
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FeF2
 
Baur W H, Khan A A
Download http://scripts.iucr.org/cgi-bin/openurl?genre=article&issn=0108-7681&volume=27&spage=2133
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
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CoF2
 
Baur W H, Khan A A
Download http://scripts.iucr.org/cgi-bin/openurl?genre=article&issn=0108-7681&volume=27&spage=2133
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
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NiF2
 
Baur W H, Khan A A
Download http://scripts.iucr.org/cgi-bin/openurl?genre=article&issn=0108-7681&volume=27&spage=2133
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
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ZnF2
 
Baur W H, Khan A A
Download http://scripts.iucr.org/cgi-bin/openurl?genre=article&issn=0108-7681&volume=27&spage=2133
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
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CrO2
 
Baur W H, Khan A A
Download http://scripts.iucr.org/cgi-bin/openurl?genre=article&issn=0108-7681&volume=27&spage=2133
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
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RuO2
 
Baur W H, Khan A A
Download http://scripts.iucr.org/cgi-bin/openurl?genre=article&issn=0108-7681&volume=27&spage=2133
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
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OsO2
 
Baur W H, Khan A A
Download http://scripts.iucr.org/cgi-bin/openurl?genre=article&issn=0108-7681&volume=27&spage=2133
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
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Plattnerite
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Baur W H, Khan A A
Download http://scripts.iucr.org/cgi-bin/openurl?genre=article&issn=0108-7681&volume=27&spage=2133
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
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Merrihueite
Download hom/merrihueite.pdf
Khan A A, Baur W H, Forbes W C
Download http://scripts.iucr.org/cgi-bin/openurl?genre=article&issn=0108-7681&volume=28&spage=267
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     0      .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
Download http://scripts.iucr.org/cgi-bin/openurl?genre=article&issn=0108-7681&volume=28&spage=683
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
Download hom/schertelite.pdf
Khan A A, Baur W H
Download http://scripts.iucr.org/cgi-bin/openurl?genre=article&issn=0108-7681&volume=28&spage=683
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
Download hom/pentahydrite.pdf
Baur W H, Rolin J L
Download http://scripts.iucr.org/cgi-bin/openurl?genre=article&issn=0108-7681&volume=28&spage=1448
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
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Kampf A R, Khan A A, Baur W H
Download http://scripts.iucr.org/cgi-bin/openurl?genre=article&issn=0108-7681&volume=29&spage=2019
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
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Khan A A, Baur W H
Download http://scripts.iucr.org/cgi-bin/openurl?genre=article&issn=0108-7681&volume=29&spage=2721
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
Download http://scripts.iucr.org/cgi-bin/openurl?genre=article&issn=0108-7681&volume=29&spage=2721
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
Download http://scripts.iucr.org/cgi-bin/openurl?genre=article&issn=0108-7681&volume=29&spage=2726
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
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NH4H2PO4
 
Baur W H
Download http://scripts.iucr.org/cgi-bin/openurl?genre=article&issn=0108-7681&volume=29&spage=2726
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
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Natrophosphate
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Baur W H, Tillmanns E
Download http://scripts.iucr.org/cgi-bin/openurl?genre=article&issn=0108-7681&volume=30&spage=2218
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
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Na6F(H2O)18(NaH2O)(AsO4)2
 
Baur W H, Tillmanns E
Download http://scripts.iucr.org/cgi-bin/openurl?genre=article&issn=0108-7681&volume=30&spage=2218
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
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Pieczkaite
 
Engel G, Pretzsch J, Gramlich V, Baur W H
Download http://scripts.iucr.org/cgi-bin/openurl?genre=article&issn=0108-7681&volume=31&spage=1854
Acta Crystallographica B31 (1975) 1854-1860
The crystal structure of hydrothermally grown manganese chlorapatite,
Mn5(PO4)3Cl0.9(OH)0.1
Locality: synthetic
_database_code_amcsd 0020231
9.532 9.532 6.199 90 90 120 P6_3/m
atom      x      y      z occ U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
Mn1     1/3    2/3 .00672      .0118  .0118  .0076  .0059      0      0
Mn2  .27763 .03415    .25      .0128  .0102  .0096  .0051      0      0
P    .40676 .38085    .25      .0075  .0072  .0079  .0042      0      0
O1   .36003 .51276    .25      .0131  .0105  .0109  .0084      0      0
O2   .59621 .45779    .25      .0080  .0100  .0137  .0044      0      0
O3   .34343 .26841 .05128      .0151  .0104  .0096  .0069 -.0028 -.0022
Cl        0      0    .25  .9  .0116  .0116  .0255  .0058      0      0
OH        0      0    .25  .1  .0116  .0116  .0255  .0058      0      0
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Zunyite
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Baur W H, Ohta T
Download http://scripts.iucr.org/cgi-bin/openurl?genre=article&issn=0108-7681&volume=38&spage=390
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
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Zunyite
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Baur W H, Ohta T
Download http://scripts.iucr.org/cgi-bin/openurl?genre=article&issn=0108-7681&volume=38&spage=390
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
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Zn3(BO3)2
 
Baur W H, Tillmanns E
Download zk/vol131/ZK131_213.pdf
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
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Metavauxite
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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
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Lithiophosphate
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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
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Paravauxite
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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
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Willhendersonite
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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
_database_code_amcsd 0014793
9.206 9.216 9.500 92.34 92.70 90.12 P-1
atom       x     y     z occ Biso
KX5A   .4770  .871 .4683  .5 10.3
KX5C   .1162 .5121 .5392  .5  7.2
CaX1   .2006 .2013 .2042      .84
AlT1   .6565 .9071 .1492      .52
SiT2   .3122 .8948 .1067      .53
AlT3   .0902 .8477 .3425      .51
SiT4   .1086 .3444 .8549      .50
AlT5   .8890 .3128 .0910      .54
SiT6   .8505 .1034 .3399      .49
O1A    .7466 .2439 .9846       .9
OlB    .6936 .0554 .2681       .8
O1C    .9739 .3151 .7392       .8
O2A    .1532 .5129 .8495       .9
O2B    .4749 .8624 .1662       .9
O2C    .8276 .1874 .4908       .7
O3A    .2503 .2518 .8179       .9
O3B    .9360 .2087 .2381       .7
O3C    .7877 .0636 .7599       .9
O4A    .0575 .3043 .0106       .9
O4B    .3053 .0441 .0213       .9
O4C    .0577 .0406 .6363       .8
WatX2A  .531  .250  .569  .5  4.9
WatX2C  .742  .472  .427  .5  4.9
WatX5B .5073 .5473 .1451      5.2
WatX6A .7759 .7913 .5410      2.5
WatX6B .5393 .7482 .7601      2.8
WatX6C .2259 .4609 .2608      2.6
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Metanatrolite
 
Joswig W, Baur W H
 
Neues Jahrbuch fur Mineralogie, Monatshefte 1995 (1995) 26-38
The extreme collapse of a framework of NAT topology:
the crystal structure of a metanatrolite (dehydrated natrolite) at 548 K
Locality: Salesl, Czech Republic
Sample: T = 548 K
_database_code_amcsd 0014871
16.277 17.045 6.434 90 90 90.08 F2
atom      x      y      z  occ  Uiso
Si11      0      0 -.0129 .888 .0417
Si12    .25    .25  .2433 .900 .0401
Si21 .13708 .23414  .6144 .903 .0410
Si22 .11015 .97849  .3609 .894 .0416
Al11 .02695 .10535  .6065 .919 .0448
Al12 .26789 .14297  .8610 .898 .0420
O11   .0416  .0695  .8560       .064
O12   .2378  .1720  .1080       .061
O21   .0434  .2073  .5960       .055
O22   .2069 -.0425  .3500       .054
O31   .0913  .0691  .4070       .058
O32   .1478  .3033  .7803       .068
O41   .0712 -.0761  .5407       .063
O42   .1924  .1606  .6808       .069
O51   .0721 -.0409  .1369       .059
O52   .1684  .2644  .3849       .063
Na1   .0611  .1831  .1310  .85  .108
Na2   .3100  .0683   .332  .41  .078
Na21  .2844  .0701   .409  .41  .086
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Metanatrolite
 
Baur W H, Joswig W
 
Neues Jahrbuch fur Mineralogie, Monatshefte 1996 (1996) 171-187
The phases of natrolite occurring during dehydration and rehydration studied
by single crystal X-ray diffraction methods between room temperature and 923 K
Locality: Khibiny, Kola peninsula, Russia
Sample: T = 598 K, crystal IV, "metanatrolite"
_database_code_amcsd 0014887
16.223 17.029 6.438 90 90 90.0 F2
atom      x       y       z  occ  Uiso
Na1   .0620   .1828   .1322 .940  .094
Na2   .3110   .0626   .3292  .47  .066
Na21  .2871   .0728   .3988  .47  .071
Al11 .02641  .10551   .6050 .903 .0288
Al12 .26764  .14240   .8613 .908 .0303
Si11      0       0 -.01031 .908 .0316
Si12    .25     .25   .2408 .924 .0304
Si21 .13714  .23497   .6151 .907 .0293
Si22 .11042 -.02143   .3617 .907 .0279
O11   .0413   .0701   .8596      .0493
O12   .2359   .1711   .1100      .0420
O21   .0412   .2084   .5954      .0434
O22   .2083  -.0416   .3482      .0396
O31   .0905   .0699   .4052      .0479
O32   .1465   .3033   .7830      .0498
O41   .0724  -.0757   .5440      .0476
O42   .1916   .1593   .6796      .0540
O51   .0721  -.0414   .1317      .0462
O52   .1688   .2650   .3865      .0453
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Metanatrolite
 
Baur W H, Joswig W
 
Neues Jahrbuch fur Mineralogie, Monatshefte 1996 (1996) 171-187
The phases of natrolite occurring during dehydration and rehydration studied
by single crystal X-ray diffraction methods between room temperature and 923 K
Locality: Khibiny, Kola peninsula, Russia
Sample: T = 573 K, crystal II, "metanatrolite"
_database_code_amcsd 0014888
16.244 17.018 6.4295 90 90 90.0 F2
atom     x      y       z occ  Uiso
Na1  .0605  .1829    .134      .096
Na2  .3137  .0629    .331 .41  .064
Na21 .2836  .0747    .392 .41  .052
Al11 .0264  .1050   .6065     .0305
Al12 .2682  .1423   .8613     .0289
Si11     0      0 -.01060     .0297
Si12   .25    .25   .2419     .0305
Si21 .1371  .2343   .6186     .0307
Si22 .1109 -.0207   .3597     .0270
O11  .0422  .0690   .8553      .040
O12  .2375  .1712   .1096      .038
O21  .0417  .2079   .6030      .039
O22  .2075 -.0425   .3456      .029
O31  .0911  .0703   .4059      .034
O32  .1471  .3039   .7782      .042
O41  .0726 -.0752   .5414      .037
O42  .1913  .1591   .6793      .044
O51  .0723 -.0406   .1305      .040
O52  .1675  .2657   .3876      .039
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Metanatrolite
 
Baur W H, Joswig W
 
Neues Jahrbuch fur Mineralogie, Monatshefte 1996 (1996) 171-187
The phases of natrolite occurring during dehydration and rehydration studied
by single crystal X-ray diffraction methods between room temperature and 923 K
Locality: Khibiny, Kola peninsula, Russia
Sample: T = 723 K, crystal II, "metanatrolite"
_database_code_amcsd 0014889
16.575 17.427 6.4610 90 90 90.0 F2
atom     x      y       z occ  Uiso
Na1  .0565  .1833   .1384      .153
Na2  .3025  .0602    .334 .41  .128
Na21 .2628  .0731    .423 .41  .069
Al11 .0300  .1018   .6082     .0409
Al12 .2731  .1451   .8598     .0371
Si11     0      0 -.01270     .0378
Si12   .25    .25   .2430     .0434
Si21 .1394  .2302   .6185     .0364
Si22 .1088 -.0240   .3588     .0398
O11  .0398  .0685   .8513      .057
O12  .2447  .1721   .1104      .056
O21  .0454  .2032   .6033      .055
O22  .2016 -.0487   .3443      .039
O31  .0981  .0652   .4278      .052
O32  .1480  .3002   .7649      .082
O41  .0681 -.0795   .5296      .053
O42  .1942  .1612   .6852      .062
O51  .0699 -.0393   .1302      .063
O52  .1696  .2582   .3901      .056
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Metanatrolite
 
Baur W H, Joswig W
 
Neues Jahrbuch fur Mineralogie, Monatshefte 1996 (1996) 171-187
The phases of natrolite occurring during dehydration and rehydration studied
by single crystal X-ray diffraction methods between room temperature and 923 K
Locality: Khibiny, Kola peninsula, Russia
Sample: T = 773 K, crystal II, "metanatrolite"
_database_code_amcsd 0014890
16.736 17.622 6.4649 90 90 90.0 F2
atom     x      y       z occ  Uiso
Na1  .0500  .1831   .1441 .92  .196
Na2  .2942  .0583    .374 .41  .168
Na21 .2523  .0714    .415 .41  .064
Al11 .0319  .1008   .6083     .0437
Al12 .2754  .1468   .8594     .0412
Si11     0      0 -.01290     .0411
Si12   .25    .25   .2428     .0459
Si21 .1412  .2275   .6152     .0387
Si22 .1069 -.0259   .3627     .0433
O11  .0369  .0687   .8544      .065
O12  .2491  .1733   .1112      .066
O21  .0471  .2021   .6043      .056
O22  .1978 -.0532   .3468      .051
O31  .0992  .0625   .4300      .048
O32  .1472  .2966   .7634      .066
O41  .0662 -.0811   .5165      .060
O42  .1982  .1596   .6918      .066
O51  .0704 -.0351   .1298      .074
O52  .1724  .2535   .3875      .072
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Metanatrolite
 
Baur W H, Joswig W
 
Neues Jahrbuch fur Mineralogie, Monatshefte 1996 (1996) 171-187
The phases of natrolite occurring during dehydration and rehydration studied
by single crystal X-ray diffraction methods between room temperature and 923 K
Locality: Khibiny, Kola peninsula, Russia
Sample: T = 573 K, crystal III, "metanatrolite"
_database_code_amcsd 0014891
16.292 17.084 6.449 90 90 90.0 F2
atom      x       y      z occ  Uiso
Na1   .0614   .1836  .1320      .095
Na2   .2138   .0621  .3337 .46  .080
Na21  .2833   .0735   .396 .46  .067
Al11 .02673  .10512  .6064     .0294
Al12 .26843  .14258  .8619     .0289
Si11      0       0 -.0113     .0276
Si12    .25     .25  .2422     .0299
Si21 .13731  .23393  .6149     .0290
Si22 .11008 -.02155  .3614     .0284
O11   .0422   .0691  .8585     .0423
O12   .2371   .1711  .1108     .0416
O21   .0421   .2071  .5972     .0342
O22   .2075  -.0430  .3504     .0345
O31   .0913   .0694  .4090     .0383
O32   .1482   .3033  .7820     .0440
O41   .0723  -.0762   .541     .0379
O42   .1925   .1593  .6809     .0440
O51   .0715  -.0411  .1317     .0387
O52   .1684   .2644  .3853     .0414
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Natrolite
Download hom/natrolite.pdf
Baur W H, Joswig W
 
Neues Jahrbuch fur Mineralogie, Monatshefte 1996 (1996) 171-187
The phases of natrolite occurring during dehydration and rehydration studied
by single crystal X-ray diffraction methods between room temperature and 923 K
Locality: Khibiny, Kola peninsula, Russia
Sample: T = 823 K, crystal III, "high natrolite"
_database_code_amcsd 0014892
17.324 17.638 6.416 90 90 90 Fdd2
atom      x      y      z occ Uiso
Na1    .067   .312   .306 .25  .14
Na2    .017   .326   .690 .25 .056
Na3   -.041   .312   .647 .25  .12
Na4    .110   .136   .068 .25  .15
Al   -.0283 -.1013  .6128     .080
Si1       0      0 -.0020     .048
Si2  -.1463 -.2247  .6262     .072
O1    .0203  .0704   .838      .15
O2    .0598  .1978   .615      .09
O3   -.1525 -.3029   .716     .128
O4    .1998  .1626   .741     .172
O5    .1786  .2245   .407     .108
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Natrolite
Download hom/natrolite.pdf
Baur W H, Joswig W
 
Neues Jahrbuch fur Mineralogie, Monatshefte 1996 (1996) 171-187
The phases of natrolite occurring during dehydration and rehydration studied
by single crystal X-ray diffraction methods between room temperature and 923 K
Locality: Khibiny, Kola peninsula, Russia
Sample: T = 573 K, crystal III, "high natrolite"
_database_code_amcsd 0014893
17.328 17.551 6.385 90 90 90 Fdd2
atom      x      y      z occ Uiso
Na1    .047   .310   .342 .25  .13
Na2    .010   .325   .692 .25 .083
Na3   -.065   .274   .596 .25  .14
Na4    .105   .127   .054 .25 .094
Al   -.0277 -.1038  .6128     .089
Si1       0      0 -.0102     .050
Si2  -.1470 -.2242  .6273     .072
O1    .0182  .0715   .830      .16
O2    .0572  .1994   .614     .077
O3   -.1510 -.3052   .727     .152
O4    .1885  .1572   .753      .18
O5    .1820  .2209   .390     .152
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Natrolite
Download hom/natrolite.pdf
Baur W H, Joswig W
 
Neues Jahrbuch fur Mineralogie, Monatshefte 1996 (1996) 171-187
The phases of natrolite occurring during dehydration and rehydration studied
by single crystal X-ray diffraction methods between room temperature and 923 K
Locality: Khibiny, Kola peninsula, Russia
Sample: T = 293 K, crystal III, "postnatrolite"
_database_code_amcsd 0014894
18.221 18.331 6.536 90 90 90 Fdd2
atom     x     y      z occ  Uiso
Na   .2238 .0260   .611 .87  .083
Al   .0363 .0952  .6151      .055
Si1      0     0 -.0024     .0289
Si2  .1555 .2134  .6297      .053
O1   .0243 .0688   .861      .062
O2   .0713 .1837   .603      .036
O3   .0978 .0368   .487      .086
O4   .2054 .1513   .729      .062
O5   .1825 .2269   .402      .051
Wat  .0621 .1891   .119 .75  .061
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Muirite
Download hom/muirite.pdf
Khan A A, Baur W H
 
Science 173 (1971) 916-918
Eight-membered cyclosilicate rings in muirite
Locality: Esquire No. 7 mine, Big Creek, Fresno County, California
14.030 14.030 5.635 90 90 90 P4/mmm
atom       x     y     z occ Biso
Ba(1)     .5 .1656     0     1.15
Ba(2)      0     0     0      3.3
Ba(3)     .5    .5 .2447  .5 1.78
Ba(4)  .2671 .2671    .5     1.14
CaX    .3635     0    .5  .5   .5
MnX    .3635     0    .5 .25   .5
TiX    .3635     0    .5 .25   .5
Si     .2654 .1030     0      .97
O(1)   .2074     0     0      1.7
O(2)   .1801 .1801 .0643  .5  1.3
O(3)   .3289 .1141 .2345      1.9
OH(4)     .5     0 .2619      3.7
Wat(5) .0977 .0977    .5      4.7
Cl(1)     .5 .2777    .5      1.6
Cl(2)  .3525 .3525     0      1.5
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