American Mineralogist Crystal Structure Database

83 matching records for this search.

Picropharmacolite
Download hom/picropharmacolite.pdf
Catti M, Ferraris G, Ivaldi G
Download am/vol66/AM66_385.pdf
American Mineralogist 66 (1981) 385-391
The crystal structure of picropharmacolite, Ca4Mg(HAsO4)2(AsO4)2*11H2O
_database_code_amcsd 0000825
13.547 13.500 6.710 99.85 96.41 91.60 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)
As1   .4780 .1321 .2007      .002765 .000850 .003481 -.000700 -.000566 -.001147
As2   .3966 .4164 .0624      .002074 .001133 .005801  .000420 -.000850 -.000573
As3   .7177 .2856 .5546      .001936 .000991 .004061 -.000280  .000283 -.001433
As4   .8093 .0155 .7877      .003180 .001416 .005221 -.000140 -.000566 -.001433
Ca1   .6347 .3305 .0702      .004010 .000425 .005221 -.000420 -.001133 -.001147
Ca2   .4987 .3725 .5677      .004010 .000567 .004641 -.000560  .000283 -.000573
Ca3   .5733 .0881 .7256      .002489 .001416 .007541 -.000700 -.000566 -.001433
Ca4   .6965 .0195 .2559      .003318 .000850 .006381 -.000700  .001699 -.000287
Mg    .8739 .1952 .2149      .002489 .001133 .004061  .000420 -.001416  .000287
O1     .427  .229  .336  1.3
O2     .394  .050  .060  1.7
O3     .559  .171  .065  2.1
O4     .540  .066  .360  1.8
OH5    .310  .321  .091  2.3
O6     .334  .499 -.033  1.8
O7     .463  .457  .285  1.6
O8     .472  .358 -.096  1.2
O9     .637  .253  .713  0.6
O10    .658  .367  .430  2.1
O11    .822  .338  .708  1.7
O12    .752  .192  .381  0.6
O13    .919  .045  .727  2.3
O14    .784  .087  .011  1.8
OH15   .813 -.110  .822  2.4
O16    .713  .021  .608  1.3
Wat1   .818  .325  .087  1.4
Wat2   .319  .412  .573  1.7
Wat3   .400  .152  .686  1.5
Wat4   .814 -.115  .239  2.9
Wat5   .986  .189  .033  3.8
Wat6   .960  .299  .437  2.4
Wat7   .932  .082  .348  3.1
Wat8   .835  .745  .493  2.6
Wat9   .887  .656  .019  2.9
Wat10  .888  .517  .678  2.5
Wat11  .908  .502  .267  2.4
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Magnesiochloritoid
Download hom/magnesiochloritoid.pdf
Ivaldi G, Catti M, Ferraris G
Download am/vol73/AM73_358.pdf
American Mineralogist 73 (1988) 358-364
Crystal structure at 25 and 700 C of magnesiochloritoid from a high-pressure
assemblage (Monte Rosa)
Sample at 25 C
_database_code_amcsd 0001139
9.460 5.471 18.182 90 101.4 90 C2/c
atom      x      y      z occ Biso
Al1A    .25    .25      0     .418
Al2A      0  .4025    .25     .340
Mg1B .08397 .74576 .00088 .65 .553
Fe1B .08397 .74576 .00088 .35 .553
Al2B .24994 .65365 .24886     .347
Si   .46403 .40298 .15595     .268
O1A   .1146  .3927 .05294      .58
OH1B  .2646  .9447 .05001      .55
O1C   .4267  .3977 .06359      .49
O2A   .3945  .1589 .18819      .39
O2B   .3949  .6479 .18730      .39
O2C   .1393  .9037 .18702      .39
O2D   .1485  .4016 .20164      .32
H      .137   .404   .112
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Magnesiochloritoid
Download hom/magnesiochloritoid.pdf
Ivaldi G, Catti M, Ferraris G
Download am/vol73/AM73_358.pdf
American Mineralogist 73 (1988) 358-364
Crystal structure at 25 and 700 C of magnesiochloritoid from a high-pressure
assemblage (Monte Rosa)
Sample at 700 C
_database_code_amcsd 0001140
9.515 5.516 18.300 90 101.3 90 C2/c
atom      x     y      z occ Biso
Al1A    .25   .25      0     1.44
Al2A      0 .4028    .25     1.22
Mg1B .08411 .7468 .00070 .65 2.03
Fe1B .08411 .7468 .00070 .35 2.03
Al2B  .2498 .6537 .24871     1.24
Si   .46414 .4026 .15604      .97
OH1A  .1147 .3922  .0531     1.78
OH1B  .2640 .9456  .0500     1.73
O1C   .4270 .3976  .0642     1.56
O2A   .3949 .1601  .1880     1.29
O2B   .3949 .6465  .1868     1.28
O2C   .1385 .9037  .1863     1.30
O2D   .1493 .4016  .2028     1.05
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Piemontite
Download hom/piemontite.pdf
Catti M, Ferraris G, Ivaldi G
Download am/vol73/AM73_1370.pdf
American Mineralogist 73 (1988) 1370-1376
Thermal behavior of the crystal structure of strontian piemontite
Sample: T = 25 C
_database_code_amcsd 0001202
8.884 5.684 10.202 90 115.23 90 P2_1/m
atom      x     y      z  occ Biso B(1,1) B(2,2) B(3,3)  B(1,2) B(1,3)  B(2,3)
Ca1  .75896   .75 .15395           .00402 .00603 .00229       0 .00198       0
Ca2  .59844   .75 .42438 .799      .00340 .01029 .00164       0 .00074       0
Sr2  .59844   .75 .42438 .201      .00340 .01029 .00164       0 .00074       0
Al1       0     0      0 .810      .00162 .00325 .00146 -.00010 .00053  .00009
Mn1       0     0      0 .136      .00162 .00325 .00146 -.00010 .00053  .00009
Fe1       0     0      0 .054      .00162 .00325 .00146 -.00010 .00053  .00009
Al2       0     0     .5           .00154 .00317 .00149 -.00016 .00060 -.00014
Al3  .29468   .25 .22161 .059      .00143 .00433 .00155       0 .00053       0
Mn3  .29468   .25 .22161 .672      .00143 .00433 .00155       0 .00053       0
Fe3  .29468   .25 .22161 .269      .00143 .00433 .00155       0 .00053       0
Si1  .34046   .75 .04491           .00189 .00410 .00149       0 .00070       0
Si2  .68461   .25 .27550           .00174 .00425 .00155       0 .00070       0
Si3  .18391   .75 .31827           .00181 .00441 .00158       0 .00087       0
O1    .2338 .9921  .0369           .00294 .00495 .00331  .00071 .00168  .00042
O2    .3041 .9799  .3545           .00274 .00588 .00234 -.00098 .00107  .00014
O3    .7957 .0154  .3396           .00209 .00487 .00252  .00038 .00000 -.00028
O4    .0576   .25  .1312           .00259 .00433 .00202       0 .00107       0
O5    .0417   .75  .1465           .00220 .00696 .00176       0 .00043       0
O6    .0667   .75  .4068           .00298 .00410 .00226       0 .00161       0
O7    .5145   .75  .1792           .00263 .00789 .00223       0 .00040       0
O8    .5264   .25  .3124           .00259 .01091 .00284       0 .00158       0
O9    .6239   .25  .1000           .00572 .01408 .00208       0 .00202       0
O10   .0837   .25  .4308           .00259 .00495 .00202       0 .00134       0
H      .055   .25   .350       1.2
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Piemontite
Download hom/piemontite.pdf
Catti M, Ferraris G, Ivaldi G
Download am/vol73/AM73_1370.pdf
American Mineralogist 73 (1988) 1370-1376
Thermal behavior of the crystal structure of strontian piemontite
Sample: T = 800 C
_database_code_amcsd 0001203
8.934 5.727 10.30 90 115.26 90 P2_1/m
atom      x     y      z  occ B(1,1) B(2,2) B(3,3)  B(1,2) B(1,3)  B(2,3)
Ca1   .7605   .75  .1550      .01091 .01707 .00651       0 .00581       0
Ca2   .5959   .75  .4208 .799 .00850 .02949 .00501       0 .00259       0
Sr    .5959   .75  .4208 .201 .00850 .02949 .00501       0 .00259       0
Al1       0     0      0 .810 .00428 .00853 .00380 -.00070 .00169 -.00051
Mn1       0     0      0 .136 .00428 .00853 .00380 -.00070 .00169 -.00051
Fe1       0     0      0 .054 .00428 .00853 .00380 -.00070 .00169 -.00051
Al2       0     0     .5      .00440 .00899 .00420 -.00032 .00179 -.00009
Al3  .29447   .25 .22185 .059 .00367 .01295 .00440       0 .00166       0
Mn3  .29447   .25 .22185 .672 .00367 .01295 .00440       0 .00166       0
Fe3  .29447   .25 .22185 .269 .00367 .01295 .00440       0 .00166       0
Si1   .3390   .75  .0426      .00440 .00983 .00340       0 .00199       0
Si2   .6851   .25  .2757      .00390 .01059 .00340       0 .00179       0
Si3   .1841   .75  .3182      .00390 .00998 .00331       0 .00199       0
O1    .2337 .9882  .0358      .00658 .01600 .00777  .00167 .00418  .00187
O2    .3035 .9780  .3550      .00720 .01600 .00576 -.00280 .00298  .00009
O3    .7949 .0183  .3411      .00608 .01143 .00576  .00140 .00079 -.00009
O4    .0598   .25  .1295      .00497 .01372 .00345       0 .00179       0
O5    .0433   .75  .1471      .00574 .01600 .00345       0 .00169       0
O6    .0656   .75  .4050      .00727 .01372 .00547       0 .00465       0
O7    .5117   .75  .1739      .00574 .02362 .00489       0 .00066       0
O8    .5250   .25  .3090      .00497 .03048 .00777       0 .00435       0
O9    .6301   .25  .1031      .01646 .03811 .00432       0 .00564       0
OH10  .0811   .25  .4304      .00727 .00838 .00576       0 .00431       0
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Nacaphite
Download hom/nacaphite.pdf
Sokolova E V, Kabalov Y K, Ferraris G, Schneider J, Khomyakov A P
Download cm/vol37/CM37_83.pdf
The Canadian Mineralogist 37 (1999) 83-90
Modular approach in solving the crystal structure of a synthetic dimorph of
nacaphite, Na2Ca[PO4]F, from powder-diffraction data
_database_code_amcsd 0005594
7.0179 7.0179 40.56 90 90 120 R3m
atom    x     y    z  occ Biso
Na1  .171 -.171 .270  2/3  1.5
Ca1  .171 -.171 .270  1/3  1.5
Na2  .170 -.170 .131  2/3  1.5
Ca2  .170 -.170 .131  1/3  1.5
Na3  .162 -.162 .400  2/3  1.5
Ca3  .162 -.162 .400  1/3  1.5
Na4  .158 -.158 .536  2/3  1.5
Ca4  .158 -.158 .536  1/3  1.5
Na5  .160 -.160 .673  2/3  1.5
Ca5  .160 -.160 .673  1/3  1.5
P1      0     0 .195       1.2
P2      0     0 .938       1.2
P3      0     0 .327       1.1
P4      0     0 .805       1.2
P5      0     0 .069       1.1
O1      0     0 .159       2.0
O2      0     0 .289       1.0
O3      0     0 .031       2.1
O4      0     0 .767       3.9
O5      0     0 .900       2.2
O6   .116 -.116 .215       1.2
O7   .541 -.541 .274       1.3
O8   .543 -.543 .139       1.8
O9   .119 -.119 .345       1.2
O10  .882 -.882 .083       2.0
F1      0     0 .423       1.4
F2      0     0 .569       1.2
F3      0     0 .647       2.2
F4      0     0 .704       1.4
F5      0     0 .495       1.4
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Darapiosite
 
Ferraris G, Prencipe M, Puatov L A, Sokolova E V
Download cm/vol37/CM37_769.pdf
The Canadian Mineralogist 37 (1999) 769-774
The crystal structure of darapiosite and a comparison
with Li- and Zn-bearing minerals of the milarite group
_database_code_amcsd 0005605
10.262 10.262 14.307 90 90 120 P6/mcc
atom     x      y      z occ  Uiso
MnA    1/3    2/3    .25 .73 .0117
ZrA    1/3    2/3    .25 .14 .0117
YA     1/3    2/3    .25 .11 .0117
MgA    1/3    2/3    .25 .02 .0117
NaB    1/3    2/3      0 .61  .069
KB     1/3    2/3      0 .18  .069
KC       0      0    .25     .0236
SiT1 .1090 .34665 .11042     .0122
LiT2     0     .5    .25 .51 .0122
ZnT2     0     .5    .25 .38 .0122
FeT2     0     .5    .25 .11 .0122
O1   .1250  .3857      0     .0283
O2   .2142  .2743  .1355     .0222
O3   .1530  .4946  .1687     .0176
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Delindeite
Download hom/delindeite.pdf
Ferraris G, Ivaldi G, Pushcharovsky D Y, Zubkova N V, Pekov I V
Download cm/vol39/CM39_1307.pdf
The Canadian Mineralogist 39 (2001) 1307-1316
The crystal structure of delindeite, Ba2{(Na,K,_)3(Ti,Fe)[Ti2(O,OH)4Si4O14](H2O,OH)2},
a member of the mero-plesiotype bafertisite series
_database_code_amcsd 0005741
5.327 6.856 21.51 90 93.80 90 A2/m
atom        x      y      z occ Uiso
Ba      .2539      0 .27141 .96 .017
Ba'      .254      0   .221 .02 .015
Ba"      .261      0   .320 .02 .015
Ti(1)       0      0      0     .015
Ti(2)   .2731    1/2  .3453     .057
Si      .7891 -.2298  .3788     .020
Na(1)   -.055      0   .503 .24 .029
Na(2)     1/2  -.246    1/2 .56 .030
O(1)     .827  -.299  .4510     .029
O(2)     .097      0  .6252 .54 .022
O(2')    .326      0   .616 .46 .032
O(3)     .527  -.297  .3461     .061
O(4)     .012  -.302  .3399     .072
O(5)    -.272      0  .0596     .028
O(6)     .260   .059  .7577 .50 .022
Wat(7)   .287      0   .440 .58 .048
Wat(7')  .252      0   .476 .38 .032
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Bornemanite
Download hom/bornemanite.pdf
Ferraris G, Belluso E, Gula A, Soboleva S V, Ageeva O A, Borutskii B E
Download cm/vol39/CM39_1665.pdf
The Canadian Mineralogist 39 (2001) 1665-1673
A structure model of the layer titanosilicate bornemanite based on
seidozerite and lomonosovite modules
_database_code_amcsd 0005756
5.498 7.120 47.95 90 90 88.4 Ib
atom    x     y    z occ Biso
Si1  .440  .124 .280        2
Si2  .362  .573 .287        2
Si3  .726  .361 .391        2
Si4  .675  .783 .399        2
P    .360  .891 .459        2
Ti1  .175  .088 .405        2
Ti2  .835  .608 .336        2
Nb   .890  .878 .270  .7    2
Ti   .890  .878 .270  .3    2
Na1  .283  .285 .332        2
Na2  .312  .820 .340        2
Na3  .747  .105 .340        2
Na4  .785  .400 .265 .75    2
Mn4  .785  .400 .265 .25    2
Na5  .180  .587 .408 .75    2
Mn5  .180  .587 .408 .25    2
Na6  .980  .560 .464 .65    2
Ba6  .980  .560 .464 .35    2
Ba   .615  .775 .546 .65    2
Na   .615  .775 .546 .35    2
O1   .410  .352 .280        2
O2   .576  .710 .276        2
O3   .735  .119 .283        2
O4   .097  .650 .278        2
O5   .258 -.035 .270        2
O6   .492  .583 .317        2
O7   .456  .024 .310        2
O8   .900  .860 .314        2
O9   .907  .372 .314        2
O10  .726  .563 .407        2
O11  .970  .316 .409        2
O12  .942  .863 .404        2
O13  .485  .250 .400        2
O14  .430  .892 .409        2
O15  .145  .553 .360        2
O16  .105  .051 .365        2
O17  .675  .790 .365        2
O18  .648  .408 .359        2
O19  .172  .035 .447        2
O20  .415  .688 .449        2
O21  .642 -.109 .460        2
O22  .268 -.109 .489        2
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Gjerdingenite-Fe
 
Raade G, Ferraris G, Gula A, Ivaldi G
Download cm/vol40/CM40_1629.pdf
The Canadian Mineralogist 40 (2002) 1629-1639
Gjerdingenite-Fe from Norway, a new mineral species
in the labuntsovite group: Description, crystal
structure and twinning
Locality: Norway
_database_code_amcsd 0005798
14.529 13.943 7.837 90 117.61 90 C2/m
atom      x      y     z occ  Uiso
KB    .4307  .0323  .731 .30  .078
NaB   .4307  .0323  .731 .18  .078
WatB  .4307  .0323  .731 .52  .078
KB'     1/2  .8312     0 .52  .084
WatB'   1/2  .8312     0 .48  .084
WatC  .0899      0  .335 .85  .079
KC    .0899      0  .335 .14  .079
CaC   .0899      0  .335 .01  .079
FeD       0      0   1/2 .48  .016
MnD       0      0   1/2 .38  .016
NbM1      0  .7676   1/2 .54 .0191
TiM1      0  .7676   1/2 .43 .0191
FeM1      0  .7676   1/2 .02 .0191
ZrM1      0  .7676   1/2 .01 .0191
NbM2    3/4    3/4   1/2 .54 .0204
TiM2    3/4    3/4   1/2 .43 .0204
FeM2    3/4    3/4   1/2 .02 .0204
ZrM2    3/4    3/4   1/2 .01 .0204
Si1   .2079  .1091 .7998     .0143
Si2   .6852  .8897 .7542     .0147
O1    .9032  .7704 .6113      .017
O2    .9161  .8822 .3308      .016
O3    .2598  .8705 .3787      .018
O4    .2721  .8198 .7334      .018
O5    .4152 .82098 .3032      .022
O6    .3557      0 .2710      .012
O7    .2331  .8721 .0260      .020
O8    .2422      0 .7844      .020
Wat       0   .140     0      .102
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Ferriallanite-(Ce)
 
Kartashov P M, Ferraris G, Ivaldi G, Sokolova E V, McCammon C A
Download cm/vol41/CM41_829.pdf
The Canadian Mineralogist 41 (2003) 829-830
Ferriallanite-(Ce), CaCeFeAlFe(SiO4)(Si2O7)O(OH), a new member of the
epidote group: Description, X-ray and Mossbauer study: Errata
Note: supercedes data from The Canadian Mineralogist 40 (2002) 1641-1648
_database_code_amcsd 0005860
8.962 5.836 10.182 90 115.02 90 P2_1/m
atom        x     y      z occ  Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
CaA1   .75593   3/4 .14914 .97 .0129  .0199  .0098  .0139      0  .0120      0
CeA1   .75593   3/4 .14914 .03 .0129  .0199  .0098  .0139      0  .0120      0
CeA2    .5930   3/4 .42969 .89 .0101  .0073  .0141  .0080      0  .0023      0
CaA2    .5930   3/4 .42969 .11 .0101  .0073  .0141  .0080      0  .0023      0
Si1     .3426   3/4 .03835     .0069  .0060  .0072  .0073      0  .0027      0
Si2     .6854   1/4 .27559     .0079  .0069  .0083  .0094      0  .0043      0
Si3     .1930   3/4 .32639 .94 .0066  .0050  .0075  .0074      0  .0027      0
Al3     .1930   3/4 .32639 .06 .0066  .0050  .0075  .0074      0  .0027      0
FeM1        0     0      0 .80 .0068  .0057  .0063  .0084 -.0001  .0029  .0005
TiM1        0     0      0 .14 .0068  .0057  .0063  .0084 -.0001  .0029  .0005
AlM1        0     0      0 .06 .0068  .0057  .0063  .0084 -.0001  .0029  .0005
AlM2        0     0    1/2 .56 .0077  .0060  .0070  .0093  .0004  .0023 -.0007
FeM2        0     0    1/2 .44 .0077  .0060  .0070  .0093  .0004  .0023 -.0007
FeM3   .30699   1/4 .21701 .93 .0095  .0058  .0106  .0100      0  .0012      0
MnM3   .30699   1/4 .21701 .07 .0095  .0058  .0106  .0100      0  .0012      0
O1      .2382 .9863  .0256     .0100  .0088  .0068  .0160  .0010  .0068  .0002
O2      .3169 .9691  .3670     .0098  .0082  .0097  .0106 -.0017  .0031  .0003
O3      .7955 .0178  .3304     .0125  .0103  .0077  .0152  .0004  .0013 -.0012
O4      .0627   1/4  .1374     .0093  .0075  .0107  .0079      0  .0016      0
O5      .0525   3/4  .1558     .0101  .0098  .0109  .0085      0  .0030      0
O6      .0742   3/4  .4132     .0104  .0098  .0118  .0130      0  .0075      0
O7      .5102   3/4  .1814     .0123  .0100  .0150  .0099      0  .0020      0
O8      .5445   1/4  .3325     .0168  .0080   .032   .012      0  .0055      0
O9      .6041   1/4  .0977     .0144   .015   .020  .0098      0  .0064      0
O10     .0937   1/4  .4316     .0115    .01   .014   .011      0  .0054      0
H        .083   1/4   .358       .05
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Seidite-(Ce)
 
Ferraris G, Belluso E, Gula A, Soboleva S V, Khomyakov A P
Download cm/vol41/CM41_1183.pdf
The Canadian Mineralogist 41 (2003) 1183-1192
The crystal structure of seidite-(Ce), Na4(Ce,Sr)2{Ti(OH)2(Si8O18)}(O,OH,F)4.5H2O,
a modular microporous titanosilicate of the rhodesite group
_database_code_amcsd 0005884
24.61 7.23 14.53 90 94.6 90 C2/c
atom     x    y    z occ
Si1   .136 .008 .083
Si2   .126 .068 .870
Si3   .185 .254 .260
Si4   .183 .699 .212
Ti       0    0    0 .86
Nb       0    0    0 .06
Mn       0    0    0 .05
Fe       0    0    0 .02
Ce    .195 .750 .960 .21
La    .195 .750 .960 .15
Nd    .195 .750 .960 .05
Pr    .195 .750 .960 .02
Sm    .195 .750 .960 .01
Sr    .195 .750 .960 .27
Ca    .195 .750 .960 .10
Th    .195 .750 .960 .06
Na1   .061 .759 .215 .80
K1    .061 .759 .215 .07
Ba1   .061 .759 .215 .03
Na2   .159 .370 .045 .80
K2    .159 .370 .045 .07
Ba2   .159 .370 .045 .03
O1    .071 .966 .072
O2    .150 .048 .977
O3    .157 .204 .800
O4    .068 .102 .915
O5    .161 .807 .116
O6    .251 .225 .273
O7    .159 .134 .171
O8    .180 .475 .231
O9    .149 .885 .819
OH10  .987 .264 .036
Wat11    0 .473  .25
Wat12    0 .091  .25
Wat13 .062 .512 .043
O14   .265 .944 .932
Wat15  .25  .25    0
O16   .127 .514 .909 .11
OH16  .127 .514 .909 .40
F16   .127 .514 .909 .42
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Ilimaussite-(Ce)
Download hom/ilimaussitece.pdf
Ferraris G, Gula A, Zubkova N V, Pushcharovsky D Y,
Gobetchiya E R, Pekov I V, Eldjarn K
Download cm/vol42/CM42_787.pdf
The Canadian Mineralogist 42 (2004) 787-795
The crystal structure of ilimaussite-(Ce),
(Ba,Na)10K3Na4.5Ce5(Nb,Ti)[Si12O36][Si9O18(O,OH)24]O6,
and the "ilimaussite" problem
_database_code_amcsd 0005939
10.770 10.770 61.05 90 90 120 R32
atom     x     y       z occ Uiso
Ce1    2/3   1/3 -.00005 .85 .027
Fe1    2/3   1/3 -.00005 .15 .027
Ce2    1/3 .0005     1/6 2/3 .048
Fe2    1/3 .0005     1/6 1/3 .048
Ba1  .0005 .3263   .1001 2/3 .044
Na1  .0005 .3263   .1001 .22 .044
K1   .0005 .3263   .1001 .12 .044
Ba2    1/3   2/3   .0657 .85 .043
Th2    1/3   2/3   .0657 .15 .043
Ba3    2/3   1/3  .06561 .95 .037
K3     2/3   1/3  .06561 .05 .037
Nb   .3439 .3427   .0844 .62 .038
Ti   .3439 .3427   .0844 .33 .038
Fe   .3439 .3427   .0844 .05 .038
Na1   .489  .485   .0277  .5 .015
Na2   .505  .505       0  .5  .05
K1       0     0   .0728  .9 .029
Ba1      0     0   .0728  .1 .029
K2       0     0       0  .8 .042
Sr2      0     0       0  .1 .042
Ba2      0     0       0  .1 .042
Si1  .3254  .168   .0386     .026
Si2  .1562 .8297   .0387     .021
Si3   .168  .167   .1302  .5 .016
Si4   .333  .502   .1292  .5 .017
Si5   .505  .331   .1292  .5 .018
O1    .332  .175   .0670     .030
O2    .486  .489   .0678     .041
O3    .157  .822   .0673     .033
O4    .175  .183   .1032     .037
O5    .328  .473   .1022     .045
O6    .486  .333   .1023     .040
O7    .216 -.000   .0300     .039
O8    .478  .220   .0267     .034
O9    .264  .783   .0270      .03
O10   .270  .273   .0281     .029
OH11   2/3   1/3   .1290      .10
OH12 .3439 .1962   .1390      .10
OH13 .4768 .4690   .1360      .10
OH14 .2077 .3422   .1380      .10
OH15     0     0   .1290      .15
OH16   1/6   1/3   .1290      .15
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Muscovite
Download hom/muscovite.pdf
Catti M, Ferraris G, Ivaldi G
 
European Journal of Mineralogy 1 (1989) 625-632
Thermal strain analysis in the crystal structure of muscovite at 700 C
T = 25 C
_database_code_amcsd 0006358
5.191 9.006 20.068 90 95.77 90 C2/c
atom     x     y     z occ Biso
K        0 .0989   1/4 .88 1.86
Na       0 .0989   1/4 .11 1.86
Al   .2502 .0834 .0001 .96  .81
Fe   .2502 .0834 .0001 .03  .81
Mg   .2502 .0834 .0001 .01  .81
AlT1 .4650 .9298 .1354 .23  .90
SiT1 .4650 .9298 .1354 .77  .90
AlT2 .4513 .2585 .1355 .23  .91
SiT2 .4513 .2585 .1355 .77  .91
O1   .4146 .0932 .1685     1.38
O2   .2519 .8096 .1573     1.50
O3   .2515 .3716 .1689     1.39
O4   .4623 .9442 .0535     1.01
O5   .3835 .2515 .0534     1.01
O6   .4577 .5614 .0500     1.10
H     .371  .627  .050      6.3
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Muscovite
Download hom/muscovite.pdf
Catti M, Ferraris G, Ivaldi G
 
European Journal of Mineralogy 1 (1989) 625-632
Thermal strain analysis in the crystal structure of muscovite at 700 C
T= 700 C
_database_code_amcsd 0006359
5.229 9.076 20.322 90 95.74 90 C2/c
atom     x     y     z occ Biso
K        0 .0983   1/4 .88  5.2
Na       0 .0983   1/4 .11  5.2
Al   .2517 .0836 .0001 .96 1.54
Fe   .2517 .0836 .0001 .03 1.54
Mg   .2517 .0836 .0001 .01 1.54
AlT1 .4642 .9306 .1344 .23 1.51
SiT1 .4642 .9306 .1344 .77 1.51
AlT2 .4510 .2590 .1344 .23 1.49
SiT2 .4510 .2590 .1344 .77 1.49
O1   .4297 .0937 .1670      2.6
O2   .2402 .8208 .1566      3.0
O3   .2397 .3629 .1671      2.7
O4   .4631 .9451 .0534      1.9
O5   .3795 .2514 .0532      1.9
O6   .4576 .5622 .0492      2.7
H     .371  .627  .050      6.3
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Muscovite
Download hom/muscovite.pdf
Catti M, Ferraris G, Hull S, Pavese A
 
European Journal of Mineralogy 6 (1994) 171-178
Powder neutron diffraction study of 2M_1 muscovite
at room pressure and at 2 GPa
Sample: P = 1 bar
_database_code_amcsd 0006533
5.2108 9.0399 20.021 90 95.76 90 C2/c
atom     x     y      z occ Biso B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3)
K        0 .0949    1/4 .90  2.1
Na       0 .0949    1/4 .07  2.1
Al   .2489 .0834 -.0010 .80  .61
Fe   .2489 .0834 -.0010 .11  .61
Mg   .2489 .0834 -.0010 .08  .61
Ti   .2489 .0834 -.0010 .01  .61
Si1  .4636 .9267  .1375 .80   .8
Al1  .4636 .9267  .1375 .20   .8
Si2  .4544 .2586  .1365 .80  1.2
Al2  .4544 .2586  .1365 .20  1.2
O1   .4284 .0934  .1687     1.20
O2   .2453 .8154  .1580     1.34
O3   .2475 .3663  .1695     1.48
O4   .4638 .9419  .0537      .69
O5   .3906 .2505  .0535      .82
O6   .4539 .5625  .0515     1.48
H    .3642 .6525  .0559      4.2  .0042  .0035  .0006  .0000  .0018  .0002
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Muscovite
Download hom/muscovite.pdf
Catti M, Ferraris G, Hull S, Pavese A
 
European Journal of Mineralogy 6 (1994) 171-178
Powder neutron diffraction study of 2M_1 muscovite
at room pressure and at 2 GPa
Sample: P = 2 GPa
_database_code_amcsd 0006534
5.187 8.995 19.502 90 95.78 90 C2/c
atom     x     y      z occ Biso B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3)
K        0 .0949    1/4 .90  2.1
Na       0 .0949    1/4 .07  2.1
Al   .2489 .0834 -.0010 .80  .61
Fe   .2489 .0834 -.0010 .11  .61
Mg   .2489 .0834 -.0010 .08  .61
Ti   .2489 .0834 -.0010 .01  .61
Si1  .4636 .9267  .1375 .80   .8
Al1  .4636 .9267  .1375 .20   .8
Si2  .4544 .2586  .1365 .80  1.2
Al2  .4544 .2586  .1365 .20  1.2
O1   .4284 .0934  .1717     1.20
O2   .2453 .8154  .1642     1.34
O3   .2475 .3663  .1746     1.48
O4   .4638 .9419  .0537      .69
O5   .3906 .2505  .0535      .82
O6   .4648 .5693  .0501     1.48
H     .374  .661   .065      4.2  .0042  .0035  .0006  .0000  .0018  .0002
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Muscovite-3T
 
Amisano-Canesi A, Chiari G, Ferraris G, Ivaldi G, Soboleva S V
 
European Journal of Mineralogy 6 (1994) 489-496
Muscovite- and phengite-3T: crystal structure and conditions of formation
Locality: Kazakhstan
_database_code_amcsd 0006546
5.212 5.212 29.804 90 90 120 P3_112
atom     x     y      z  occ  Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
K    .1285 .2570    1/6  .93 .0266  .0269  .0273  .0257  .0137  .0002      0
Na   .1285 .2570    1/6  .03 .0266  .0269  .0273  .0257  .0137  .0002      0
AlM2 .7966 .8983      0      .0069   .009  .0058  .0069  .0045      0 -.0001
AlM3 .4570 .2285      0  .50 .0057   .006  .0058  .0049  .0032  .0018  .0009
FeM3 .4570 .2285      0  .25 .0057   .006  .0058  .0049  .0032  .0018  .0009
MgM3 .4570 .2285      0  .21 .0057   .006  .0058  .0049  .0032  .0018  .0009
TiM3 .4570 .2285      0  .04 .0057   .006  .0058  .0049  .0032  .0018  .0009
SiT1 .7861 .5813 .09046 .828 .0089  .0089  .0093  .0087  .0047  .0002  .0003
AlT1 .7861 .5813 .09046 .172 .0089  .0089  .0093  .0087  .0047  .0002  .0003
SiT2 .4689 .9219 .09055 .822 .0087  .0086  .0086  .0090  .0042  .0002  .0000
AlT2 .4689 .9219 .09055 .178 .0087  .0086  .0086  .0090  .0042  .0002  .0000
O1   .7491 .5683  .0359       .014   .011   .015   .014   .005   .000   .002
O2   .5042 .9422  .0359       .014   .016   .014   .011   .008  -.001 -.0006
O3   .6624 .7857 .11309       .017   .020   .018   .017   .013  -.001   .000
O4   .1280 .7084 .10697       .019   .016   .018   .016   .004   .001   .003
O5   .5920  .252  .1126       .018   .019   .017   .018   .010   .000   .000
O6   .1259 .1912 .03462       .016   .017   .017   .017   .010   .000  -.001
H     .014  .291   .042        .03
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Muscovite-3T
 
Amisano-Canesi A, Chiari G, Ferraris G, Ivaldi G, Soboleva S V
 
European Journal of Mineralogy 6 (1994) 489-496
Muscovite- and phengite-3T: crystal structure and conditions of formation
Locality: Dora-Maira
_database_code_amcsd 0006547
5.212 5.212 29.804 90 90 120 P3_112
atom     x     y      z  occ  Uiso U(1,1) U(2,2) U(3,3) U(1,2)  U(1,3) U(2,3)
K    .1277 .2554    1/6  .92 .0103  .0304  .0293  .0318  .0147  -.0005      0
Na   .1277 .2554    1/6  .01 .0103  .0304  .0293  .0318  .0147  -.0005      0
AlM2 .7969 .8985      0      .0132  .0069  .0129  .0066  .0066       0  .0002
MgM2 .7969 .8985      0  .60 .0132  .0069  .0129  .0066  .0066       0  .0002
TiM3 .4556 .2278      0  .01 .0121  .0117  .0118  .0130  .0058       0  .0007
AlM3 .4556 .2278      0  .41 .0121  .0117  .0118  .0130  .0058       0  .0007
TiM3 .4556 .2278      0  .01 .0121  .0117  .0118  .0130  .0058       0  .0007
AlT1 .7862 .5812 .09029 .115 .0109  .0115  .0105  .0116  .0061   .0000  .0005
SiT1 .7862 .5812 .09029 .885 .0109  .0115  .0105  .0116  .0061   .0000  .0005
AlT2 .4678 .9209 .09024 .115 .0105  .0099  .0088  .0122  .0041  -.0003 -.0001
SiT2 .4678 .9209 .09024 .885 .0105  .0099  .0088  .0122  .0041  -.0003 -.0001
O1   .7558 .5683 .03612       .017   .018   .020  .0155    .01   .0000  .0015
O2   .4998 .9374 .03620      .0160   .018   .016  .0156  .0093  -.0003  .0005
O3   .6519 .7750 .11282      .0182   .021   .018  .0186  .0120  -.0009  .0005
O4   .1264 .7179 .10738      .0193   .017   .019   .019   .007    .001  .0012
O5   .6019 .2510 .11251       .021   .025   .017   .019   .010  -.0006 -.0014
O6   .1236 .1939 .03511      .0193   .024   .020  .0184   .014  -.0003 -.0017
H     .102  .359   .030        .05
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Magnesiodumortierite
 
Ferraris G, Ivaldi G, Chopin C
 
European Journal of Mineralogy 7 (1995) 167-174
Magnesiodumortierite, a new mineral from very-high-pressure
rocks (Western Alps). Part I: Crystal structure
_database_code_amcsd 0006582
11.91 20.40 4.730 90 90 90 Pmcn
atom     x     y     z occ Biso
MgM1   3/4 .2497 .3910 .49 1.49
TiM1   3/4 .2497 .3910 .19 1.49
FeM1   3/4 .2497 .3910 .01 1.49
AlM2 .6109 .4731 .5588 .95  .40
AlM3 .4922 .4321 .0610 .95  .40
AlM4 .3653 .2920 .0660 .71  .72
MgM4 .3653 .2920 .0660 .25  .72
B      1/4 .4155  .231      .72
SiT1   3/4 .4075 .0879      .78
SiT2 .5242 .3302 .5893 .94  .49
PT2  .5242 .3302 .5893 .01  .49
O1     3/4 .4552 .3776      .86
O2     3/4 .3289 .1535  .5 1.22
OH2    3/4 .3289 .1535  .5 1.22
O3   .6409 .4262 .8985      .69
O4   .4375 .2839 .4160      .97
O5   .5514 .3945 .3972      .74
O6   .4563 .3539 .8790      .96
O7   .6378 .2890 .6546  .5 1.21
OH7  .6378 .2890 .6546  .5 1.21
O8     1/4 .3501 .1852     1.14
O9   .3502 .4478 .2550 .77  .77
OH9  .3502 .4478 .2550 .23  .77
O10    1/4 .2752 .7552     1.21
O11  .4673 .4886 .7499      .65
H      1/4  .312 -.332      2.3
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Altisite
 
Ferraris G, Ivaldi G, Khomyakov A P
 
European Journal of Mineralogy 7 (1995) 537-546
Altisite Na3K6Ti2[Al2Si8O26]Cl3 a new hyperalkaline
aluminosilicate from Kola Peninsula (Russia) related to
lemoynite: crystal structure and thermal evolution
Sample: RT, T = 20 C, before heating
Locality: Kola Peninsula, Russia
_database_code_amcsd 0006594
10.363 16.310 9.132 90 105.34 90 C2/m
atom      x      y      z  occ  Uiso
K1   .20736 .14143 .10725  .95 .0176
Na1  .20736 .14143 .10725  .05 .0176
K2    .0992  .0081  .3636 .425  .036
Na2   .0992  .0081  .3636 .075  .036
Na1       0 .38349    1/2      .0143
Na2       0    1/2      0      .0329
Ti      1/4    1/4    1/2      .0046
Si1  .72539 .09782 .26426      .0059
Si2  .94853 .21292 .27675      .0063
Al        0 .31610      0      .0069
O1    .8755 .12217  .2527      .0115
O2    .6906 .14466  .4031      .0107
O3    .6219 .11684  .1022      .0122
O4    .7308      0  .2970      .0120
O5    .8684 .26948  .3691      .0087
O6    .9285 .25297  .1096      .0125
O7    .1045 .19446  .3543      .0117
Cl1       0      0      0      .0209
Cl2  .11781    1/2 .72409      .0206
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Altisite
 
Ferraris G, Ivaldi G, Khomyakov A P
 
European Journal of Mineralogy 7 (1995) 537-546
Altisite Na3K6Ti2[Al2Si8O26]Cl3 a new hyperalkaline
aluminosilicate from Kola Peninsula (Russia) related to
lemoynite: crystal structure and thermal evolution
Sample: HT, T = 700 C
Locality: Kola Peninsula, Russia
_database_code_amcsd 0006595
10.423 16.333 9.160 90 105.62 90 C2/m
atom      x      y      z  occ  Uiso
K1    .2052 .14147  .1066  .95 .0563
Na1   .2052 .14147  .1066  .05 .0563
K2    .1028  .0151  .3665 .425  .086
Na2   .1028  .0151  .3665 .075  .086
Na1       0  .3847    1/2      .0465
Na2       0    1/2      0       .081
Ti      1/4    1/4    1/2      .0148
Si1  .72627 .09803 .26440      .0164
Si2  .94619 .21412 .27537      .0173
Al        0 .31552      0      .0191
O1    .8749  .1234  .2520      .0292
O2    .6946  .1428  .4065      .0303
O3    .6209  .1183  .1052      .0343
O4    .7319      0  .2918       .032
O5    .8649  .2703  .3657      .0260
O6    .9276  .2530  .1086      .0355
O7    .1013  .1972  .3549      .0341
Cl1       0      0      0       .078
Cl2   .1212    1/2  .7282      .0694
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Altisite
 
Ferraris G, Ivaldi G, Khomyakov A P
 
European Journal of Mineralogy 7 (1995) 537-546
Altisite Na3K6Ti2[Al2Si8O26]Cl3 a new hyperalkaline
aluminosilicate from Kola Peninsula (Russia) related to
lemoynite: crystal structure and thermal evolution
Sample: RT', T = 20 C, after heating
Locality: Kola Peninsula, Russia
_database_code_amcsd 0006596
10.337 16.257 9.099 90 105.49 90 C2/m
atom      x      y      z  occ  Uiso
K1   .20868 .14134 .10698  .95 .0206
Na1  .20868 .14134 .10698  .05 .0206
K2    .1006 -.0090  .3605 .425  .034
Na2   .1006 -.0090  .3605 .075  .034
Na1       0 .38382    1/2      .0132
Na2       0    1/2      0      .0292
Ti      1/4    1/4    1/2      .0039
Si1  .72500 .09780 .26499      .0056
Si2  .94867 .21186 .27612      .0063
Al        0 .31469      0      .0071
O1    .8764 .12060  .2555      .0108
O2    .6896  .1447  .4040      .0110
O3    .6221  .1180  .1023      .0128
O4    .7276      0  .2974      .0118
O5    .8693 .26881  .3692      .0090
O6    .9258  .2515  .1077      .0138
O7    .1055  .1939  .3517      .0127
Cl1       0      0      0      .0305
Cl2  .12081    1/2  .7278      .0230
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Nafertisite
 
Ferraris G, Ivaldi G, Khomyakov A P, Soboleva S V, Belluso E, Pavese A
 
European Journal of Mineralogy 8 (1996) 241-249
Nafertisite, a layer titanosilicate member of a polysomatic series including mica
_database_code_amcsd 0006619
5.353 16.176 21.95 90 94.6 90 A2/m
atom     x     y      z occ Uiso
Na1    1/2     0      0      .05
Na2      0 -.154      0  .5  .02
Na2'     0 -.279      0  .5  .02
Fe1   .242 .3994 -.2649  .8 .010
Fe2   .257 .8001 -.2453  .8 .016
Fe3   .258     0 -.2319  .8 .012
Ti   -.036     0 -.0980     .005
Si1   .444 -.122  -.117     .073
Si2   .434  .312  -.133     .042
Si3  -.064  .408  -.136     .030
O1    .387  .301  -.206      .02
OH2   .390   1/2  -.223      .03
O3    .411 -.104  -.186      .01
O4   -.109  .404  -.207      .05
OH5   .104  .295  -.305      .02
O6    .075   1/2  -.328      .02
O7    .215  .362  -.109      .02
O8    .725 -.089  -.081      .01
O9    .247  .082  -.079      .06
O10   .455  .222  -.100      .01
O11   .752  .360  -.105      .05
O12  -.073   1/2  -.105      .03
O13      0     0      0      .00
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Aluminoceladonite
 
Pavese A, Ferraris G, Prencipe M, Ibberson R
 
European Journal of Mineralogy 9 (1997) 1183-1190
Cation site ordering in phengite 3T from the Dora-Maira
massif (western Alps): a variable-temperature neutron
powder diffraction study
Note: at T = 293 K
Locality: Dora-Maira massif, western Alps
_database_code_amcsd 0006704
5.21379 5.21379 29.7382 90 90 120 P3_112
atom    x    y     z  occ Uiso
K    .129 .258   1/6      .034
AlM2 .772 .886     0      .019
AlM3 .438 .219     0  .36 .033
MgM3 .438 .219     0  .64 .033
SiT1 .785 .577 .0894 .786 .021
AlT1 .785 .577 .0894 .214 .021
SiT2 .466 .920 .0910      .021
O1   .756 .569 .0353      .021
O2   .491 .934 .0368      .025
O3   .661 .781 .1123      .037
O4   .123 .712 .1073      .024
O5   .613 .252 .1140      .021
O6   .120 .197 .0357      .028
H    .147 .387 .0379      .077
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Phengite
 
Pavese A, Ferraris G, Prencipe M, Ibberson R
 
European Journal of Mineralogy 9 (1997) 1183-1190
Cation site ordering in phengite 3T from the Dora-Maira
massif (western Alps): a variable-temperature neutron
powder diffraction study
Note: at T = 893 K
Locality: Dora-Maira massif, western Alps
_database_code_amcsd 0006705
5.23169 5.23169 30.1227 90 90 120 P3_112
atom    x    y     z  occ Uiso
K    .127 .253   1/6      .063
AlM2 .455 .227     0  .95 .012
MgM2 .455 .227     0  .05 .012
AlM3 .780 .890     0  .47 .044
MgM3 .780 .890     0  .53 .044
SiT1 .791 .583 .0922 .786 .016
AlT1 .791 .583 .0922 .214 .016
SiT2 .472 .923 .0868      .027
O1   .750 .565 .0342      .030
O2   .492 .929 .0378      .025
O3   .638 .763 .1115      .028
O4   .126 .734 .1064      .048
O5   .602 .240 .1129      .067
O6   .124 .199 .0351      .040
H    .147 .387 .0379      .089
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Stoppaniite
 
Ferraris G, Prencipe M, Rossi P
 
European Journal of Mineralogy 10 (1998) 491-496
Stoppaniite, a new member of the beryl group: crystal structure
and crystal-chemical implications
_database_code_amcsd 0006751
9.397 9.397 9.202 90 90 120 P6/mcc
atom      x     y     z occ Uiso
FeM     1/3   2/3   1/4 .61 .013
AlM     1/3   2/3   1/4 .21 .013
MgM     1/3   2/3   1/4 .18 .013
BeT'    1/2     0   1/4 2/3 .013
SiT'    1/2     0   1/4 1/3 .013
BeT"  .3799 .1069     0 1/6 .012
SiT"  .3799 .1069     0 5/6 .012
NaA'      0     0     0 .55 .038
WatA"     0     0   1/4     .057
O1    .3005 .2256     0     .018
O2    .4890 .1353 .1470     .022
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Kalifersite
 
Ferraris G, Khomyakov A P, Belluso E, Soboleva S V
 
European Journal of Mineralogy 10 (1998) 865-874
Kalifersite, a new alkaline silicate from Kola Peninsula (Russia)
based on a palygorskite-sepiolite polysomatic series
Locality: Kola Peninsula, Russia
_database_code_amcsd 0006753
14.86 20.54 5.29 95.6 92.3 94.4 P-1
atom     x    y     z occ
K1    .519 .108  .069 .72
Na1   .519 .108  .069 .28
K2     .01 .274 -.004 .72
Na2    .01 .274 -.004 .28
K3       0  1/2   1/2 .72
Na3      0  1/2   1/2 .28
Fe1      0    0     0 .55
Mn1      0    0     0 .08
Mg1      0    0     0 .07
Ca1      0    0     0 .02
Fe2      0 .077  .507 .55
Mn2      0 .077  .507 .08
Mg2      0 .077  .507 .07
Ca2      0 .077  .507 .02
Fe3   .508 .318  .175 .55
Mn3   .508 .318  .175 .08
Mg3   .508 .318  .175 .07
Ca3   .508 .318  .175 .02
Fe4   .506 .389  .702 .55
Mn4   .506 .389  .702 .08
Mg4   .506 .389  .702 .07
Ca4   .506 .389  .702 .02
Fe5   .501 .463  .234 .55
Mn5   .501 .463  .234 .08
Mg5   .501 .463  .234 .07
Ca5   .501 .463  .234 .02
Si1   .181 .068  .834
Si2   .176 .122  .334
Si3   .319 .306  .816
Si4   .315 .448  .876
Si5   .319 .235  .274
Si6   .311 .525  .415
Si7     .3  .67  .472
Si8   .293 .742 -.003
Si9   .191 .932  .796
Si10  .192 .866  .268
O1    .074 .078  .843
OH2    .08 .004   .34
OH2   .075 .147  .283
O4    .428 .312  .833
O5    .424 .456  .889
O6    .427 .234  .253
O7    .423 .383  .361  .5
OH7   .423 .383  .361  .5
O8     .42 .531  .424
O9    .413 .602 -.048  .5
OH9   .413 .602 -.048  .5
O10   .411 .677  .483
O11   .403 .748  .982
O12   .082 .932  .816
O13   .081 .858  .274
O14   .208 .001  .673
O15   .207 .121  .635
O16   .195 .059  .136
O17    .26 .165  .225
O18   .274 .273   .05
O19   .285 .266  .546
O20    .27 .373  .839
O21   .279 .474  .615
O22   .287 .483  .144
O23   .265 .593   .48
O24   .259 .716  .704
O25   .267 .686  .189
O26   .245 .805  .132
O27   .216 .926  .095
O28   .219 .877  .574
Wat29 .351 .013  .999
Wat30 .613 .107  .579
Wat31  .13 .414  .179
Wat32 .891 .381  .755
Wat33  .06 .293    .5
Wat34 .147 .523  .902
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Phengite
 
Pavese A, Ferraris G, Pischedda V, Ibberson R
 
European Journal of Mineralogy 11 (1999) 309-320
Tetrahedral order in phengite 2M_1 upon heating, from powder
neutron diffraction, and thermodynamic consequences
Sample: T = 293 K
Note: O5 z-coordinate altered.
_database_code_amcsd 0006768
5.21397 9.0521 19.9968 90 95.736 90 C2/c
atom     x     y     z  occ  Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
K        0 .0932   1/4  .94  .022
Na       0 .0932   1/4  .03  .022
AlM2 .2471 .0827 .0007 .835 .0252
MgM2 .2471 .0827 .0007  .02 .0252
FeM2 .2471 .0827 .0007  .17 .0252
SiT1 .4649 .9299 .1351  .79  .018
AlT1 .4649 .9299 .1351  .21  .018
SiT2 .4543 .2581 .1366  .83  .015
AlT2 .4543 .2581 .1366  .17  .015
O1   .4310 .0931 .1680      .0257
O2   .2415 .8180 .1599      .0358
O3   .2406 .3623 .1692       .031
O4   .4578 .9426 .0530       .026
O5   .3917 .2519 .0540      .0169
O6   .4604 .5645 .0511  .94  .026
F6   .4604 .5645 .0511  .06  .026
H     .360  .652 .0569  .94         .079   .056   .083   .012  -.008   .000
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Phengite
 
Pavese A, Ferraris G, Pischedda V, Ibberson R
 
European Journal of Mineralogy 11 (1999) 309-320
Tetrahedral order in phengite 2M_1 upon heating, from powder
neutron diffraction, and thermodynamic consequences
Sample: T = 873 K
_database_code_amcsd 0006769
5.23899 9.1048 20.2440 90 95.684 90 C2/c
atom     x     y     z  occ  Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
K        0  .088   1/4  .94  .049
Na       0  .088   1/4  .03  .049
AlM2 .2495 .0811 .0020 .835 .0333
MgM2 .2495 .0811 .0020  .02 .0333
FeM2 .2495 .0811 .0020  .17 .0333
SiT1 .4643 .9277 .1336  .62  .025
AlT1 .4643 .9277 .1336  .38  .025
SiT2 .4501 .2615 .1350       .015
O1   .4516 .0952 .1676       .046
O2   .2317 .8228 .1586       .054
O3   .2326 .3534 .1688       .039
O4   .4644 .9421 .0537       .043
O5   .3943 .2530 .0546       .029
O6   .4573 .5642 .0485  .94  .047
F6   .4573 .5642 .0485  .06  .047
H     .366 .6464 .0650  .94          .19   .054    .23   .011    .03   .046
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Raadeite
Download hom/raadeite.pdf
Chopin C, Ferraris G, Prencipe M, Brunet F, Medenbach O
 
European Journal of Mineralogy 13 (2001) 319-327
Raadeite, Mg7(PO4)2(OH)8: a new dense-packed phosphate
from Modum (Norway)
Locality: Modum, Norway
_database_code_amcsd 0006857
5.250 11.647 9.655 90 95.94 90 P2_1/n
atom     x     y     z  Uiso
Mg1      0     0     0 .0064
Mg2  .2624 .1769 .2109 .0082
Mg3  .2495 .4304 .9945 .0069
Mg4  .2455 .2099 .4959 .0079
P    .0290 .5802 .7102 .0056
O1   .4438 .3001 .1094 .0088
O2   .0594 .5705 .8742 .0076
O3   .0737 .8454 .9102 .0084
O4   .9180 .6986 .6726 .0088
O5   .0745 .0639 .3888 .0088
O6   .5391 .1811 .3747 .0076
O7   .8487 .4856 .6467 .0081
O8   .2972 .5698 .6619 .0102
H1    .008  .027  .317   .03
H2    .180  .872  .856   .02
H3    .507  .324  .183   .04
H4    .627  .249  .380   .04
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Phlogopite-2O
 
Ferraris G, Gula A, Ivaldi G, Nespolo M, Sokolova E, Uvarova Y, Khomyakov A P
 
European Journal of Mineralogy 13 (2001) 1013-1023
First structure determination of an MDO-2O mica polytype associated with a 1M polytype
_database_code_amcsd 0006910
5.2781 9.141 20.124 90 90 90 Ccmm
atom      x      y      z occ  Uiso
K     .6662      0    1/4 .97 .0326
Na    .6662      0    1/4 .03 .0326
MgM1      0      0      0 .68 .0105
FeM1      0      0      0 .11 .0105
LiM1      0      0      0 .21 .0105
MgM2      0 .66627      0 .66 .0106
FeM2      0 .66627      0 .11 .0106
LiM2      0 .66627      0 .23 .0106
SiT  .16620 .16668 .13564 .85 .0086
AlT  .16620 .16668 .13564 .15 .0086
O1    .1550      0 .16637     .0181
O2    .4215  .2448 .16636     .0182
O3    .1660  .1667 .05551     .0115
Oh    .6681      0 .05185  .6 .0131
F     .6681      0 .05185  .4 .0131
H      .655      0   .088  .6 .0300
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Fluorophlogopite-1M
 
Ferraris G, Gula A, Ivaldi G, Nespolo M, Sokolova E, Uvarova Y, Khomyakov A P
 
European Journal of Mineralogy 13 (2001) 1013-1023
First structure determination of an MDO-2O mica polytype associated with a 1M polytype
_database_code_amcsd 0006911
5.305 9.199 10.232 90 100.03 90 C2/m
atom     x      y      z occ  Uiso
K        0    1/2      0 .97 .0366
Na       0    1/2      0 .03 .0366
MgM1     0      0    1/2 .72 .0106
FeM1     0      0    1/2 .12 .0106
LiM1     0      0    1/2 .16 .0106
MgM2     0  .3337    1/2 .71 .0123
FeM2     0  .3337    1/2 .11 .0123
LiM2     0  .3337    1/2 .18 .0123
SiT  .0762 .16676 .22871 .85 .0085
AlT  .0762 .16676 .22871 .15 .0085
O1   .0419      0  .1676     .0198
O2   .3127  .2432  .1675     .0196
O3   .1298  .1670  .3895     .0109
Oh   .1330    1/2  .3968  .4 .0137
F    .1330    1/2  .3968  .6 .0137
H     .112    1/2   .301  .4 .0300
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Phengite-3T
 
Ivaldi G, Ferraris G, Curetti N, Compagnoni R
 
European Journal of Mineralogy 13 (2001) 1025-1034
Coexisting 3T and 2M_1 polytypes of phengite from Cima Pal (Val Savenca, western Alps):
Chemical and polytypic zoning and structural characterisation
Sample: 3TY
Locality: Cima Pal, Val Savenca, western Alps
_database_code_amcsd 0006912
5.220 5.220 29.762 90 90 120 P3_112
atom     x     y      z  occ  Uiso
KI   .1281 .2562    1/6   .9 .0254
NaI  .1281 .2562    1/6  .05 .0254
AlM2 .7969 .8984      0 .755 .0101
MgM2 .7969 .8984      0  .16 .0101
FeM2 .7969 .8984      0  .09 .0101
TiM2 .7969 .8984      0 .015 .0101
AlM3 .4559 .2280      0 .755 .0108
MgM3 .4559 .2280      0  .16 .0108
FeM3 .4559 .2280      0  .09 .0108
TiM3 .4559 .2280      0 .015 .0108
SiT1 .7863 .5813 .09037  .85 .0086
AlT1 .7863 .5813 .09037  .15 .0086
SiT2 .4681 .9216 .09037  .85 .0094
AlT2 .4681 .9216 .09037  .15 .0094
O1   .6570 .7797  .1131      .0167
O2   .1274 .7133  .1071      .0186
O3   .5967 .2503  .1127      .0168
O4   .7512 .5674  .0360      .0137
O5   .5033 .9412  .0361      .0137
O6   .1245 .1908  .0348      .0146
H      .14   .32   .038        .07
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Phengite-3T
 
Ivaldi G, Ferraris G, Curetti N, Compagnoni R
 
European Journal of Mineralogy 13 (2001) 1025-1034
Coexisting 3T and 2M_1 polytypes of phengite from Cima Pal (Val Savenca, western Alps):
Chemical and polytypic zoning and structural characterisation
Sample: 3TG
Locality: Cima Pal, Val Savenca, western Alps
_database_code_amcsd 0006913
5.228 5.228 29.73 90 90 120 P3_112
atom     x     y      z  occ  Uiso
KI   .1269 .2539    1/6  .95 .0261
NaI  .1269 .2539    1/6  .01 .0261
AlM2 .7987 .8994      0   .7 .0086
MgM2 .7987 .8994      0  .17 .0086
FeM2 .7987 .8994      0 .135 .0086
TiM2 .7987 .8994      0 .015 .0086
AlM3 .4535 .2268      0   .7 .0114
MgM3 .4535 .2268      0  .17 .0114
FeM3 .4535 .2268      0 .135 .0114
TiM3 .4535 .2268      0 .015 .0114
SiT1 .7863 .5809 .09037 .875 .0088
AlT1 .7863 .5809 .09037 .125 .0088
SiT2 .4680 .9210 .09037 .875 .0081
AlT2 .4680 .9210 .09037 .125 .0081
O1   .6477 .7696  .1130      .0160
O2   .1260 .7238  .1079      .0177
O3   .6047 .2501  .1125      .0171
O4   .7530 .5672  .0361      .0147
O5   .4989 .9360  .0362      .0132
O6   .1222 .1911  .0352      .0192
H      .15   .32   .036        .04
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Phengite-2M1
 
Ivaldi G, Ferraris G, Curetti N, Compagnoni R
 
European Journal of Mineralogy 13 (2001) 1025-1034
Coexisting 3T and 2M_1 polytypes of phengite from Cima Pal (Val Savenca, western Alps):
Chemical and polytypic zoning and structural characterisation
Sample: 2M1Y
Locality: Cima Pal, Val Savenca, western Alps
_database_code_amcsd 0006914
5.2132 9.051 19.937 90 95.76 90 C2/c
atom      x      y      z  occ   Uiso
KI        0 .09634    1/4  .98  .0237
NaI       0 .09634    1/4  .02  .0237
AlM2 .24717 .08247 .00002 .775 .00824
MgM2 .24717 .08247 .00002  .12 .00824
FeM2 .24717 .08247 .00002 .105 .00824
TiM2 .24717 .08247 .00002  .01 .00824
SiT1 .46378 .92929 .13547 .845  .0071
AlT1 .46378 .92929 .13547 .155  .0071
SiT2 .45205 .25865 .13551 .845  .0073
AlT2 .45205 .25865 .13551 .155  .0073
O1    .4416  .0933 .16885       .0153
O2    .2363  .8251 .16046       .0169
O3    .2362  .3579 .16927       .0153
O4    .4576  .9393 .05396       .0123
O5    .3928 .25151 .05397       .0124
O6    .4559  .5641 .05222       .0154
H      .380   .635   .056        .039
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Phengite-2M1
 
Ivaldi G, Ferraris G, Curetti N, Compagnoni R
 
European Journal of Mineralogy 13 (2001) 1025-1034
Coexisting 3T and 2M_1 polytypes of phengite from Cima Pal (Val Savenca, western Alps):
Chemical and polytypic zoning and structural characterisation
Sample: 2M1G
Locality: Cima Pal, Val Savenca, western Alps
_database_code_amcsd 0006915
5.225 9.057 19.956 90 95.73 90 C2/c
atom      x      y      z   occ  Uiso
KI        0 .09564    1/4   .99 .0254
NaI       0 .09564    1/4   .02 .0254
AlM2 .24663 .08226 .00003   .71 .0081
MgM2 .24663 .08226 .00003  .165 .0081
FeM2 .24663 .08226 .00003   .12 .0081
TiM2 .24663 .08226 .00003   .02 .0081
SiT1 .46349 .92899 .13551 .8625 .0083
AlT1 .46349 .92899 .13551 .1375 .0083
SiT2 .45222 .25859 .13555 .8625 .0092
AlT2 .45222 .25859 .13555 .1375 .0092
O1    .4469  .0934 .16886       .0159
O2    .2333  .8279 .16095       .0171
O3    .2329  .3552 .16929       .0161
O4    .4567  .9386 .05410       .0132
O5    .3946  .2515 .05413       .0133
O6    .4557  .5646 .05271       .0177
H      .378   .629   .058         .07
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Shirokshinite
 
Pekov I V, Chukanov N V, Ferraris G, Ivaldi G, Pushcharovsky D Y, Zadov A E
 
European Journal of Mineralogy 15 (2003) 447-454
Shirokshinite, K(NaMg2)Si4O10F2, a new mica with octahedral Na from Khidiny massif,
Kola Peninsula: descriptive data and structural disorder
Locality: Khidiny massif, Kola Peninsula, Russia
_database_code_amcsd 0006989
5.269 9.092 10.197 90 100.12 90 C2/m
atom     x     y     z   occ Uiso
K        0   1/2     0    .9 .035
Na       0   1/2     0   .02 .035
NaM1     0     0   1/2  .307 .013
MgM1     0     0   1/2  .657 .013
FeM1     0     0   1/2   .03 .013
MnM1     0     0   1/2 .0033 .013
TiM1     0     0   1/2 .0033 .013
NaM2     0 .3338   1/2  .307 .019
MgM2     0 .3338   1/2  .657 .019
FeM2     0 .3338   1/2   .03 .019
MnM2     0 .3338   1/2 .0033 .019
TiM2     0 .3338   1/2 .0033 .019
Si   .0762 .1667 .2261  .995 .015
Al   .0762 .1667 .2261  .005 .015
O1    .048     0  .164       .024
O2    .308 .2471 .1636       .024
O3    .132 .1678 .3849       .019
F     .124   1/2 .3897       .039
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Topaz
Download hom/topaz.pdf
Alberico A, Ferrando S, Ivaldi G, Ferraris G
 
European Journal of Mineralogy 15 (2003) 875-881
X-ray single-crystal structure refinement of an OH-rich topaz from Sulu UHP terrane
(Eastern China) - Structural foundation of the correlation between cell parameters
and fluorine content
Locality: Sulu UHP terrane, Eastern China
_database_code_amcsd 0007017
4.6696 8.8486 8.3915 90 90 90 Pbnm
atom      x      y      z occ   Uiso U(1,1) U(2,2) U(3,3)  U(1,2)  U(1,3)  U(2,3)
Al   .90543 .13126 .08148     .00543 .00555 .00531 .00544  .00012 -.00009 -.00012
Si   .40000 .94092    1/4     .00471 .00465 .00482 .00467  .00017       0       0
O1   .79373 .53096    1/4     .00619 .00546 .00702 .00610  .00087       0       0
O2   .45186 .75634    1/4     .00619 .00705 .00482 .00668  .00063       0       0
O3   .78824 .01025 .90720     .00607 .00588 .00641 .00590  .00101 -.00124  .00010
F    .90221 .75257 .05998 .70 .00823 .00779 .00843 .00846 -.00190  .00054  .00087
O    .90221 .75257 .05998 .30 .00823 .00779 .00843 .00846 -.00190  .00054  .00087
H       .96    .76    .15 .30
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Labuntsovite
 
Cadoni M, Ferraris G
 
European Journal of Mineralogy 19 (2007) 217-222
Microporous titanosilicates - synthesis and structural characterization of
a new orthorhombic-type labuntsovite
_database_code_amcsd 0007215
7.278 14.134 7.118 90 90 90 Cmmm
atom      x     y      z occ Uiso
Na1   .2832 .2659      0 .24 .026
Na2  -.2081     0     .5 .68 .057
Na3   -.445    .5      0 .17 .007
Ti1     .25   .25     .5     .020
Si1       0 .3888  .2250     .012
O1        0 .3800      0     .037
O2        0    .5  .2763     .039
O3    .1837 .3417  .3041     .034
O4        0 .2000     .5     .017
Wat1      0     0  .2710 .87 .128
Wat2      0  .124 -.1760 .54 .028
Wat3   .063 .1611      0 .31 .036
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KNa3SrSi8O19*4.3H2O
 
Cadoni M, Ferraris G
 
European Journal of Mineralogy 21 (2009) 485-493
Two new members of the rhodesite mero-plesiotype series
close to delhayelite and hydrodelhayelite:
synthesis and crystal structure
Note: Sample TRO4
Note: cell parameters, occupancy and positional parameters corrected by author
_database_code_amcsd 0007279
6.6599 23.7225 7.0225 90 91.81 90 P2_1/m
atom         x     y      z occ Uiso
Na1      .0170 .5058  .7423     .026
Na2         .5    .5      0     .018
Sr          .5    .5     .5     .008
K        .5947   .75  .0066     .033
Si1      .4775 .6833  .4975     .006
Si2      .2703 .3852  .7748     .007
Si3      .0865 .6168  .5114     .008
Si4      .2596 .3848  .2107     .007
O1       .2474 .6685  .5340     .015
O2       .4963   .75  .4669     .017
O3       .6182 .6663  .6783     .017
O4       .5455 .6533  .3048     .015
O5       .3077 .4501  .7532     .013
O6       .2443 .3624 -.0084     .010
O7       .0700 .3620  .6574     .012
O8       .1800 .5571  .4681     .016
O9      -.0288 .6173  .7142     .016
O10      .3459 .4457  .2380     .020
Wat1A     .236 .6828   .970 .32 .039
Wat1B     .232  .732   .908 .17 .055
Wat1C     .230  .708   .946 .15 .037
Wat2     .9610   .75  .2042     .037
Wat3     .1954 .5616  .0485     .033
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KNaCa2Si8O19*5H2O
 
Cadoni M, Ferraris G
 
European Journal of Mineralogy 21 (2009) 485-493
Two new members of the rhodesite mero-plesiotype series
close to delhayelite and hydrodelhayelite:
synthesis and crystal structure
Note: Sample TRO3
_database_code_amcsd 0007280
6.5850 23.776 7.0250 90 90 90 Pn2_1m
atom        x      y     z occ Uiso
K       .0575  .2525     0     .041
Na       .497  .0018  .237  .5 .065
Ca1     .0228 -.0023     0     .016
Ca2    -.0179  .0095    .5     .012
Si1     .2133  .1188 .2158     .014
Si2     .2123  .3888 .2217     .013
Si3     .9607  .1861    .5     .006
Si4     .9565  .3196    .5     .017
Si5     .5744  .1119    .5     .016
Si6     .5708  .3949    .5     .010
O1      .0954  .0612 .2419     .019
O2      .1441  .4518 .2407     .037
O3      .0973  .1726 .3184     .024
O4      .0599  .3424 .3070     .031
O5       .261  .1366     0     .023
O6      .2302  .3670     0     .006
O7      .4288  .1318 .3204     .025
O8      .4430  .3923 .3069     .032
O9       .736  .1614    .5     .064
O10      .735  .3428    .5     .023
O11     .9405  .2539    .5     .030
O12      .680  .4531    .5     .044
O13      .657  .0514    .5     .055
Wat1     .708  .0528     0     .060
Wat2     .660  .4691     0     .068
Wat3     .456  .2603  .207  .5 .056
Wat4     .698  .3315     0     .087
Wat5     .750  .1730     0     .076
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Paseroite
 
Mills S J, Bindi L, Cadoni M, Kampf A R, Ciriotti M E, Ferraris G
 
European Journal of Mineralogy 24 (2012) 1061-1067
Paseroite, PbMn2+(Mn2+,Fe2+)2(V5+,Ti,Fe3+,_)18O38, a new member of the crichtonite group
Locality: the Molinello mine,Val Graveglia, Italy
_database_code_amcsd 0019584
10.3894 10.3894 20.8709 90 90 120 R-3
atom      x      y      z occ  Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
PbM0      0      0      0 .61 .0240  .0239  .0239  .0241 .01194      0      0
SrM0      0      0      0 .39 .0240  .0239  .0239  .0241 .01194      0      0
MnM1      0      0     .5 .79 .0167  .0169  .0169  .0164  .0085      0      0
ZnM1      0      0     .5 .19 .0167  .0169  .0169  .0164  .0085      0      0
UM1       0      0     .5 .02 .0167  .0169  .0169  .0164  .0085      0      0
MnM2      0      0 .31037 .54 .0171  .0170  .0170  .0174  .0085      0      0
FeM2      0      0 .31037 .34 .0171  .0170  .0170  .0174  .0085      0      0
NaM2      0      0 .31037 .09 .0171  .0170  .0170  .0174  .0085      0      0
ZnM2      0      0 .31037 .03 .0171  .0170  .0170  .0174  .0085      0      0
MgM2      0      0 .31037 .01 .0171  .0170  .0170  .0174  .0085      0      0
VM3  .18510 .04422 .16498 .43 .0149  .0151  .0152  .0148  .0079 -.0003 -.0005
TiM3 .18510 .04422 .16498 .39 .0149  .0151  .0152  .0148  .0079 -.0003 -.0005
FeM3 .18510 .04422 .16498 .02 .0149  .0151  .0152  .0148  .0079 -.0003 -.0005
VM4  .08385 .33987 .60882 .43 .0165  .0174  .0164  .0164  .0090 -.0002 -.0002
TiM4 .08385 .33987 .60882 .39 .0165  .0174  .0164  .0164  .0090 -.0002 -.0002
FeM4 .08385 .33987 .60882 .02 .0165  .0174  .0164  .0164  .0090 -.0002 -.0002
VM5  .07595 .31544 .38897 .43 .0166  .0169  .0164  .0168  .0084  .0001 -.0001
TiM5 .07595 .31544 .38897 .39 .0166  .0169  .0164  .0168  .0084  .0001 -.0001
FeM5 .07595 .31544 .38897 .02 .0166  .0169  .0164  .0168  .0084  .0001 -.0001
O1    .1333  .1888  .5585     .0208   .019   .024  .0184  .0103 -.0007 -.0008
O2    .7109  .2050  .4465     .0199   .020   .019  .0212  .0105 -.0006 -.0016
O3    .3616  .1020  .5572     .0221   .021   .022  .0230   .011 -.0014 -.0003
O4    .5930  .0332  .5480     .0206   .021   .018  .0208  .0083  .0003  .0001
O5    .0525  .8531  .3363     .0214   .020   .017   .026  .0077  .0009  .0021
O6    .3653  .0985  .3386     .0200   .022   .020  .0198   .011 -.0015 -.0003
O7        0      0  .2133     .0158   .016   .016   .015  .0081      0      0
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Brucite
Download hom/brucite.pdf
Catti M, Ferraris G, Hull S, Pavese A
 
Physics and Chemistry of Minerals 22 (1995) 200-206
Static compression and H disorder in brucite, Mg(OH)2, to 11 GPa:
a powder neutron diffraction study
Sample: at P = 0.0001 GPa
_database_code_amcsd 0007912
3.14979 3.14979 4.7702 90 90 120 P-3m1
atom   x   y     z Biso B(1,1) B(2,2) B(3,3)  B(1,2) B(1,3) B(2,3)
Mg     0   0     0  .43
O    1/3 2/3 .2203  .42
H    1/3 2/3 .4130      .11121 .11121 .00901 .055605      0      0
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Brucite
Download hom/brucite.pdf
Catti M, Ferraris G, Hull S, Pavese A
 
Physics and Chemistry of Minerals 22 (1995) 200-206
Static compression and H disorder in brucite, Mg(OH)2, to 11 GPa:
a powder neutron diffraction study
Sample: at P = 7.8 GPa
_database_code_amcsd 0007913
3.0698 3.0698 4.429 90 90 120 P-3m1
atom   x   y     z Biso B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3)
Mg     0   0     0  1.0
O    1/3 2/3 .2357  .61
H    1/3 2/3 .4415      .09904 .09904 .04461 .04952      0      0
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Brucite
Download hom/brucite.pdf
Catti M, Ferraris G, Hull S, Pavese A
 
Physics and Chemistry of Minerals 22 (1995) 200-206
Static compression and H disorder in brucite, Mg(OH)2, to 11 GPa:
a powder neutron diffraction study
Sample: at P = 10.9 GPa
_database_code_amcsd 0007914
3.0467 3.0467 4.3554 90 90 120 P-3m1
atom   x   y     z Biso B(1,1) B(2,2) B(3,3)  B(1,2) B(1,3) B(2,3)
Mg     0   0     0  .05
O    1/3 2/3 .2470  .18
H    1/3 2/3 .4480      .10773 .10773 .01450 .053865      0      0
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Brucite
Download hom/brucite.pdf
Catti M, Ferraris G, Hull S, Pavese A
 
Physics and Chemistry of Minerals 22 (1995) 200-206
Static compression and H disorder in brucite, Mg(OH)2, to 11 GPa:
a powder neutron diffraction study
Sample: at P = 10.9 GPa, split H site
_database_code_amcsd 0007915
3.0464 3.0464 4.3553 90 90 120 P-3m1
atom     x     y     z occ Biso
Mg       0     0     0      .01
O      1/3   2/3 .2473      .18
H    .3371 .6742 .4474 1/3   .7
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Weilite
Download hom/weilite.pdf
Ferraris G, Chiari G
Download http://scripts.iucr.org/cgi-bin/openurl?genre=article&issn=0108-7681&volume=26&spage=403
Acta Crystallographica B26 (1970) 403-409
The crystal structure of CaHAsO4 (weilite)
Locality: synthetic
_database_code_amcsd 0009369
7.0591 6.8906 7.2006 97.43 103.55 87.75 P-1
atom     x     y     z occ  B(1,1)  B(2,2)  B(3,3)   B(1,2)   B(1,3)   B(2,3)
Ca1  .3024 .4323 .2796     .004109 .006989 .002647  .000981 -.002197  .001517
Ca2  .1724 .8339 .6606     .004911 .003588 .003637 -.000997 -.002759  .001838
As1  .2048 .3776 .7243     .001333 .001799 .001228 -.000501 -.001201  .000648
As2  .2978 .9414 .2087     .003079 .004118 .001699  .000421 -.001699  .001201
O2   .3565 .4976 .6274     .008282 .005248 .001917 -.004212 -.001678  .002792
O3   .1361 .1656 .5893     .007273 .004552 .003575 -.003413 -.002098 -.000105
O4   .0235 .5384 .7410     .003875 .005570 .006010  .001866 -.001049  .000053
O5   .3366 .8260 .0003     .002442 .006908 .005492  .000000 -.002989 -.001001
O6   .4650 .1132 .3036  .5 .007698 .009800 .002280 -.003786 -.001416 -.000895
OH6  .4650 .1132 .3036  .5 .007698 .009800 .002280 -.003786 -.001416 -.000895
O7   .0819 .0651 .1601  .5 .004141 .009586 .007098  .002453 -.001311  .004214
OH7  .0819 .0651 .1601  .5 .004141 .009586 .007098  .002453 -.001311  .004214
O8   .2878 .7757 .3537     .012635 .004606 .004715  .003466  .000000  .004003
OH1  .3219 .3363 .9531     .008388 .004713 .003938  .000587  .001049  .002581
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Pharmacolite
Download hom/pharmacolite.pdf
Ferraris G, Jones D W, Yerkess J
Download http://scripts.iucr.org/cgi-bin/openurl?genre=article&issn=0108-7681&volume=27&spage=349
Acta Crystallographica B27 (1971) 349-354
Determination of hydrogen atom positions in the crystal structure of
pharmacolite, CaHAsO4(H2O)2, by neutron diffraction
Locality: Andreasberg, Harz Mts, Lower Saxony, Germany
_database_code_amcsd 0009386
5.9745 15.4340 6.2797 90 114.83 90 Ia
atom      x      y       z  B(1,1)  B(2,2)  B(3,3)   B(1,2)   B(1,3)   B(2,3)
Ca    .2605  .8262   .0093 .008486 .000810 .008313  .000179  .003560  .000171
As   .25320 .32425 -.01400 .003622 .000520 .007851  .000155  .001917 -.000168
O2    .5340  .2786   .0991 .019558 .001469 .032327  .000299  .018607 -.001705
O1    .2391  .3746   .2260 .038265 .002099 .019242 -.001195  .018607  .001137
O3    .1941  .3978  -.2238 .028911 .002939 .024630  .000299  .021034  .000000
O4    .0273  .2503  -.1177 .045068 .002204 .020782  .001195  .012944  .000853
O5    .1414  .9257   .2435 .037415 .004303 .023860 -.000896  .008899  .001705
O6    .2671  .9456   .7685 .019047 .000850 .011853 -.000508  .008737 -.000767
H1    .1512  .3328   .3009 .005102 .001102 .012007 -.000090 -.000405 -.001080
H2    .1567  .9880   .2466 .010884 .001690 .011237  .001404  .004854  .001677
H3   -.0196  .9137   .2459 .004847 .000976 .010622  .000149  .001537  .000654
H4    .2643  .0075   .7800 .016667 .001165 .020551 -.000329  .012782 -.001876
H5    .2536  .9348   .6202 .026190 .001375 .020089 -.000358  .014077  .000711
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Haidingerite
Download hom/haidingerite.pdf
Ferraris G, Jones D W, Yerkess J
Download http://scripts.iucr.org/cgi-bin/openurl?genre=article&issn=0108-7681&volume=28&spage=209
Acta Crystallographica B28 (1972) 209-214
A neutron and X-ray refinement of the crystal structure of CaHAsO4*H2O (haidingerite)
Sample: neutron refinement
Locality: synthetic
_database_code_amcsd 0009420
6.904 16.161 7.935 90 90 90 Pcnb
atom      x     y      z Biso  B(1,1)  B(2,2)  B(3,3)   B(1,2)   B(1,3)   B(2,3)
Ca    .6250 .0471  .1829      .002570 .001445 .005718  .000022  .000228  .000000
As    .1277 .1090  .0590  .70
O1    .2190 .1996  .1438      .010175 .002699 .008497 -.000762 -.003331 -.000136
O2   -.0372 .0736  .1928      .020140 .002048 .017629 -.002913 -.001186  .000897
O3    .0483 .1320 -.1324      .016574 .005178 .006988  .000112 -.002145  .000390
O4    .3029 .0359  .0594      .005402 .000957 .007703 -.000359 -.001460 -.000273
Ow5   .6223 .1595 -.0076      .001469 .001790 .005122 -.000336  .000639  .000351
H1    .3121 .1834  .2342      .004353 .001627 .004368 -.000090 -.000776  .000253
H2    .6844 .2113  .0111      .001678 .001187 .006909  .000448 -.000639 -.000390
H3    .5806 .1522 -.1199      .009965 .001656 .007822 -.000762 -.003331  .000253
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Haidingerite
Download hom/haidingerite.pdf
Ferraris G, Jones D W, Yerkess J
Download http://scripts.iucr.org/cgi-bin/openurl?genre=article&issn=0108-7681&volume=28&spage=209
Acta Crystallographica B28 (1972) 209-214
A neutron and X-ray refinement of the crystal structure of CaHAsO4*H2O (haidingerite)
Sample: X-ray refinement
Locality: synthetic
_database_code_amcsd 0009421
6.904 16.161 7.935 90 90 90 Pcnb
atom      x     y      z  B(1,1)  B(2,2)  B(3,3)   B(1,2)   B(1,3)   B(2,3)
Ca    .6263 .0476  .1841 .008392 .001838 .006551  .000090 -.000913  .000760
As    .1283 .1090  .0589 .007186 .000000 .003573  .003137  .005294  .000078
O1    .2249 .2007  .1428 .018672 .001101 .007782  .001748 -.006800 -.000624
O2   -.0413 .0744  .1909 .006871 .001656 .007068 -.001076  .001141 -.002105
O3    .0547 .1324 -.1336 .015892 .001723 .006512 -.000739  .005978  .000078
O4    .3005 .0365  .0549 .010700 .001589 .009410  .002890 -.000228 -.000702
Wat   .6239 .1603 -.0064 .014686 .001053 .006948 -.001905 -.006069 -.000546
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Svenekite
 
Ferraris G, Jones D W, Yerkess J
Download http://scripts.iucr.org/cgi-bin/openurl?genre=article&issn=0108-7681&volume=28&spage=2430
Acta Crystallographica B28 (1972) 2430-2437
A neutron diffraction study of the crystal structure of calcium
bis(dihydrogen arsenate), Ca(H2AsO4)2
Locality: synthetic
_database_code_amcsd 0018340
8.558 7.697 5.721 92.35 109.52 109.59 P-1
atom      x      y       z B(1,1) B(2,2) B(3,3)  B(1,2) B(1,3)  B(2,3)
As1  .34157 .23990 -.01476 .00298 .00406 .00744  .00079 .00207  .00131
As2  .18712 .76648  .33085 .00325 .00387 .00779  .00121 .00182  .00046
Ca1   .0815  .1866   .3125 .00592 .00558 .00992  .00196 .00307  .00145
O1    .1741  .0617   .0032 .00449 .00480 .01036  .00046 .00289  .00112
O2    .3785  .4014   .2368 .00614 .00666 .01152  .00084 .00364 -.00098
O3    .5417  .2082   .0734 .00472 .00886 .01355  .00303 .00257  .00210
O4    .3109  .3252  -.2793 .00587 .00534 .00886  .00074 .00201  .00204
O5    .0454  .6701   .0306 .00743 .00367 .01027  .00168 .00037  .00065
O6    .1255  .9065   .4759 .00605 .00539 .01143  .00271 .00420  .00105
O7    .1701  .5672   .4665 .00690 .00602 .01214  .00261 .00245  .00322
O8    .3971  .8595   .3405 .00414 .00803 .01462  .00121 .00402 -.00039
H1    .5672  .1760  -.0775 .00730 .01372 .02507  .00434 .00565  .00079
H2    .4895  .5151   .2763 .00890 .00769 .02179 -.00032 .00295 -.00184
H3    .2593  .5993   .6362 .01287 .01886 .01860  .00705 .00144  .00672
H4        0     .5       0 .01011 .01470 .01639  .00453 .00251  .00336
H5       .5      0      .5 .01175 .01646 .02835  .00784 .00992  .00876
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Rosslerite
Download hom/rosslerite.pdf
Ferraris G, Franchini-Angela M
Download http://scripts.iucr.org/cgi-bin/openurl?genre=article&issn=0108-7681&volume=29&spage=286
Acta Crystallographica B29 (1973) 286-292
Hydrogen bonding in the crystalline state. Crystal structure of MgHAsO4*7H2O
roesslerite
Note: B(1,3) of O2 was altered to reproduce axial lengths
Locality: synthetic
_database_code_amcsd 0009474
6.6918 25.744 11.538 90 95.15 90 C2/c
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 .44902    .25      .00748 .00040 .00185  .00000  .00055  .00000
Mg2      .5 .22076    .25      .00765 .00033 .00308  .00000  .00029  .00000
As   .05256 .09415 .04532      .00602 .00037 .00157  .00013  .00032  .00005
O1    .2915  .0818  .0908      .00703 .00060 .00325  .00014  .00006  .00003
O2   -.0490  .1337  .1433      .00962 .00057 .00236  .00048  .00049 -.00033
O3   -.0842  .0383  .0451      .00827 .00044 .00371 -.00036  .00039 -.00011
O4    .0231  .1230 -.0839      .01198 .00061 .00187  .00024  .00055  .00027
Ow1   .0451  .4445  .4277      .00968 .00126 .00200 -.00061  .00026  .00001
Ow2   .2174  .3911  .2423      .00889 .00075 .00278  .00068  .00075  .00008
Ow3  -.2125  .5062  .2573      .01930 .00088 .00444  .00215  .00336  .00091
Ow4   .2102  .2206  .1755      .00962 .00063 .00685  .00011 -.00192  .00011
Ow5   .4141  .2759  .3666      .01395 .00067 .00658 -.00005  .00218 -.00092
Ow6   .4402  .1615  .3682      .00945 .00052 .00422 -.00014  .00068  .00035
Ow7   .0097  .3047  .3949      .01919 .00074 .00456 -.00029  .00071 -.00023
H1     .148   .452   .460  3.0
H2    -.047   .443   .479  3.3
H3     .290   .386   .294  2.6
H4     .291   .391   .190  2.0
H5    -.280   .519   .315  3.0
H6    -.230   .523   .208  4.0
H7     .136   .198   .165  5.0
H8     .140   .250   .150  2.3
H9     .276   .282   .371  4.4
H10    .475   .306   .387  3.7
H11    .532   .139   .367  2.0
H12    .332   .147   .365  2.7
H13    .015   .305   .466  4.0
H14   -.037   .332   .362  4.5
H15       0   .134    .25  6.0
H16       0      0      0  5.2
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Arsenstruvite
 
Ferraris G, Franchini-Angela M
Download http://scripts.iucr.org/cgi-bin/openurl?genre=article&issn=0108-7681&volume=29&spage=859
Acta Crystallographica B29 (1973) 859-863
Hydrogen bonding in the crystalline state. Refinement of the crystal structure
of MgNH4AsO4*6(H2O), arsenstruvite
Locality: synthetic
_database_code_amcsd 0009477
7.054 6.205 11.368 90 90 90 Pmn2_1
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 -.00588 -.00050          .006029 .00655 .00218       0       0 -.00010
Mg       0   .3733   .3717          .006431 .00811 .00259       0       0 -.00010
O1       0  -.0236  -.1490          .012711 .01519 .00247       0       0 -.00031
O2       0  -.2563   .0574          .009154 .00727 .00356       0       0  .00085
O3   .1972   .1234   .0444          .007938 .01201 .00356 -.00097 -.00012 -.00138
OW1      0   .6762   .2889          .024669 .01181 .00328       0       0  .00152
OW1      0   .0757   .4597          .006632 .01857 .00920       0       0  .00786
OW3  .2165   .2663   .2625          .011556 .01818 .00296  .00308 -.00024 -.00141
OW4  .2062   .4789   .4863          .012561 .01207 .00433  .00028 -.00573 -.00198
N        0   .3694   .7312          .018640 .01785 .00408       0       0  .00209
H1       0    .270    .771      1.0
H2       0    .684    .204      1.3
H3       0    .799    .318      2.8
H4    .115    .023    .485      2.1
H5    .178    .187    .213      4.8
H6    .236    .637    .506      6.8
H7    .294    .200    .302       .5
H8    .315    .380    .529      2.2
H9    .080    .350    .681 .75  5.0
H10   .085    .450    .740 .75  5.4
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Stercorite
Download hom/stercorite.pdf
Ferraris G, Franchini-Angela M
Download http://scripts.iucr.org/cgi-bin/openurl?genre=article&issn=0108-7681&volume=30&spage=504
Acta Crystallographica B30 (1974) 504-510
Hydrogen bonding in the crystalline state. Crystal structure and twinning of
NaNH4HPO4*4H2O (Stercorite)
Locality: guano deposits
_database_code_amcsd 0009501
10.636 6.9187 6.4359 90.46 97.87 109.20 P-1
atom      x     y      z B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3)
NH4  -.0046 .2048  .2199 .00615 .01603 .02277 .00509 .00336 .00006
Na    .5317 .7661  .0342 .00656 .01092 .01987 .00300 .00442 .00313
P     .7314 .3646  .4435 .00397 .00828 .01326 .00200 .00351 .00270
O1    .8075 .4044  .2530 .00433 .01280 .01635 .00181 .00446 .00313
O2    .7581 .5616  .5736 .00633 .01004 .01931 .00316 .00332 .00060
OH3   .5767 .2878  .3392 .00501 .01703 .01931 .00219 .00351 .00264
O4    .7578 .1961  .5716 .00689 .01098 .01993 .00347 .00375 .00523
Wat5  .6134 .8064  .4078 .00651 .01098 .02172 .00277 .00458 .00343
Wat6  .6552 .5619 -.0563 .00823 .01768 .01956 .00621 .00577 .00451
Wat7  .6557 .0936 -.0570 .00790 .01257 .01912 .00173 .00549 .00313
Wat8 -.0028 .7903  .2265 .00775 .01838 .02758 .00297 .00284 .00626
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Guerinite
Download hom/guerinite.pdf
Catti M, Ferraris G
Download http://scripts.iucr.org/cgi-bin/openurl?genre=article&issn=0108-7681&volume=30&spage=1789
Acta Crystallographica B30 (1974) 1789-1794
Crystal structure of Ca5(HAsO4)2(AsO4)2*9H2O (guerinite)
Locality: synthetic
_database_code_amcsd 0009510
17.630 6.734 23.470 90 90.6 90 P2_1/n
atom     x     y     z occ Biso
Ca1  .5497 .4225 .3794      1.7
Ca2  .4515 .8850 .4333      1.5
Ca3  .4521 .7754 .2712      1.9
Ca4  .5155 .2668 .2140      1.8
Ca5  .2248 .5102 .2820      1.8
Ca6  .2194 .0573 .4876      1.7
As1  .5981 .9483 .3379      1.1
As2  .4020 .2581 .3188      1.2
As3  .3328 .5099 .1686      1.1
As4  .4032 .3719 .4830      1.3
As5  .5473 .7671 .1521      2.0
O1    .561  .008  .275       .3
O2    .687  .868  .325      4.4
O3    .537  .754  .357      2.9
O4    .614  .124  .387      3.2
O5    .388  .095  .268       .5
O6    .447  .172  .374       .0
O7    .460  .438  .299      3.3
O8    .327  .344  .336      2.3
O9    .306  .604  .105      1.9
O10   .339  .679  .219       .8
O11   .414  .417  .162      1.2
O12   .271  .355  .190      4.6
O13   .456  .166  .497       .0
O14   .321  .287  .449       .3
O15   .372  .507  .542      1.8
O16   .442  .520  .440      4.8
O17   .487  .953  .164      1.1
O18   .505  .616  .098       .8
O19   .634  .835  .132      4.0
O20   .557  .630  .210      1.4
Wat1  .361  .773  .354      1.4
Wat2  .346  .874  .499      1.2
Wat3  .636  .442  .298      4.9
Wat4  .624  .242  .156      4.8
Wat5  .158  .491  .377      1.2
Wat6  .210 -.061  .584      5.2
Wat7  .179  .726  .472      3.8
Wat8  .084  .115  .505      5.5
Wat9  .225  .382  .546      5.6
Wat10 .736  .732  .216      4.0
Ca7   .476  .142  .031 .17   .9
Ca8   .545  .071  .051 .08   .7
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Monetite
Download hom/monetite.pdf
Catti M, Ferraris G, Filhol A
Download http://scripts.iucr.org/cgi-bin/openurl?genre=article&issn=0108-7681&volume=33&spage=1223
Acta Crystallographica B33 (1977) 1223-1229
Hydrogen bonding in the crystalline state. CaHPO4 (monetite),
P-1 or P1? A novel neutron diffraction study
Locality: Synthetic
_database_code_amcsd 0009584
6.910 6.627 6.998 96.34 103.82 88.33 P-1
atom     x     y     z occ B(1,1) B(2,2) B(3,3)  B(1,2) B(1,3)  B(2,3)
Ca1  .2947 .4353 .2719     .00344 .00587 .00520  .00017 .00137 -.00146
Ca2  .1754 .8373 .6664     .00633 .00322 .00498 -.00022 .00016  .00095
P1   .2077 .3790 .7207     .00238 .00270 .00284  .00005 .00088  .00022
P2   .2962 .9436 .2082     .00416 .00438 .00339  .00101 .00093  .00011
O1   .3234 .3322 .9373     .00555 .00685 .00301  .00107 .00104  .00123
O2   .3514 .4919 .6324     .00360 .00518 .00449 -.00079 .00154  .00134
O3   .1390 .1806 .5964     .00522 .00322 .00531 -.00045 .00066 -.00078
O4   .0394 .5228 .7459     .00322 .00438 .00717  .00090 .00176  .00011
O5   .3329 .8363 .0168     .00527 .01031 .00410  .00198 .00077 -.00207
O6   .4592 .1042 .3007     .00499 .00772 .00963 -.00198 .00071 -.00292
O7   .0994 .0673 .1637     .00460 .00783 .00432  .00271 .00088  .00016
O8   .2880 .7917 .3537     .01277 .00720 .00870  .00418 .00623  .00477
H1       0     0     0     .01049 .01504 .01845  .00396 .00634  .00376
H2   .4605 .2588 .9506     .01293 .01360 .00788  .00017 .00231  .00089
H3   .5293 .1160 .4683  .5 .02859 .03763 .02557  .01810 .01808  .01539
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Dorfmanite
Download hom/dorfmanite.pdf
Catti M, Ferraris G, Franchini-Angela M
Download http://scripts.iucr.org/cgi-bin/openurl?genre=article&issn=0108-7681&volume=33&spage=3449
Acta Crystallographica B33 (1977) 3449-3452
The crystal structure of Na2HPO4*2H2O. Competition between coordination and hydrogen bonds
Locality: synthetic
Note: displacement parameters from ICSD, Biso(H1) invented
_database_code_amcsd 0009612
16.8720 10.359 6.599 90 90 90 Pbca
atom      x      y      z Biso  B(1,1)  B(2,2)  B(3,3)   B(1,2)   B(1,3)   B(2,3)
Na1  .77105 .23198 .82964      .001642 .002633 .007234  .000186  .000561  .000000
Na2  .00021 .14973 .64229      .001467 .003891 .010391 -.000172 -.000359 -.001353
P    .66256 .48293 .62163      .000782 .001771 .005109  .000000  .000000 -.000183
O1    .6491  .5210  .8438      .001774 .003471 .006602  .000029  .000382 -.000841
O2    .6937  .3463  .5998      .001352 .002190 .009817  .000157  .000314 -.000073
O3    .5903  .5103  .4941      .001247 .003425 .010391  .000157 -.001055  .000146
Oh4   .7320  .5792  .5489      .001256 .002609 .010161 -.000186  .000831 -.000256
Ow1   .5676  .1837  .5504      .001484 .004543 .011884 -.000215  .000651 -.000841
Ow2   .8958  .3206  .6820      .002046 .004170 .011539  .000129  .000427 -.000110
H1     .586   .115   .491  2.1
H2     .605   .230   .553  2.5
H3     .901   .381   .778  1.6
H4     .889   .373   .566  1.7
H5     .772   .536   .479  1.3
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Ivsite
 
Catti M, Ferraris G, Ivaldi G
Download http://scripts.iucr.org/cgi-bin/openurl?genre=article&issn=0108-7681&volume=35&spage=525
Acta Crystallographica B35 (1979) 525-529
A very short, and asymmetrical, hydrogen bond in the structure of Na3H(SO4)2
and S-OH vs O-H...O correlation
Locality: synthetic
_database_code_amcsd 0020234
8.648 9.648 9.143 90 108.77 90 P2_1/c
atom      x      y      z
Na1       0      0      0
Na2      .5      0     .5
Na3   .7453 -.0060  .2774
Na4   .3869  .1559  .1279
S1   .13929 .30906 .85771
S2   .63436 .31874 .40524
O1    .1547  .1578  .8752
O2    .2554  .3765  .9916
O3   -.0324  .3496  .8547
O4    .1596  .3568  .7146
O5    .6162  .3648  .5503
O6    .8095  .3375  .4152
O7    .5926  .1718  .3752
O8    .5334  .4044  .2778
H     -.102   .270   .877
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Ivsite
 
Catti M, Ferraris G, Ivaldi G
Download http://scripts.iucr.org/cgi-bin/openurl?genre=article&issn=0108-7681&volume=35&spage=525
Acta Crystallographica B35 (1979) 525-529
A very short, and asymmetrical, hydrogen bond in the structure of Na3H(SO4)2
and S-OH vs O-H...O correlation
Locality: synthetic
_database_code_amcsd 0020240
8.648 9.648 9.143 90 108.77 90 P2_1/c
atom      x      y      z
Na1       0      0      0
Na2      .5      0     .5
Na3   .7453 -.0060  .2774
Na4   .3869  .1559  .1279
H     -.102   .270   .877
S1   .13929 .30906 .85771
S2   .63436 .31874 .40524
O1    .1547  .1578  .8752
O2    .2554  .3765  .9916
O3   -.0324  .3496  .8547
O4    .1596  .3568  .7146
O5    .6162  .3648  .5503
O6    .8095  .3375  .4152
O7    .5926  .1718  .3752
O8    .5334  .4044  .2778
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Struvite
Download hom/struvite.pdf
Ferraris G, Fuess H, Joswig W
Download http://scripts.iucr.org/cgi-bin/openurl?genre=article&issn=0108-7681&volume=42&spage=253
Acta Crystallographica B42 (1986) 253-258
Neutron diffraction study of MgNH4PO4*6H2O (struvite)
and survey of water molecules donating short hydrogen bonds
_database_code_amcsd 0009807
6.955 6.142 11.218 90 90 90 Pmn2_1
atom     x      y      z Biso
Mg       0  .3766  .3741 1.28
N        0  .3657  .7351 2.60
HN1      0  .2186  .7832 3.30
HN2      0  .3311  .6473 6.16
HN3  .1148  .4557  .7535 5.13
P        0 -.0069  .0019 1.09
O1       0 -.0236 -.1351 1.67
O2       0 -.2382  .0558 1.70
O3   .1823  .1139  .0436 1.48
OW1      0  .6829  .2878 2.66
OW2      0  .0768  .4664 3.01
OW3  .2179  .2618  .2643 1.92
OW4  .2115  .4852  .4874 2.40
H11      0  .7192  .2017 2.81
H12      0  .8174  .3299 4.04
H21  .1157  .0070  .4999 2.51
H31  .1989  .2007  .1824 2.46
H32  .3169  .1702  .3020 2.62
H41  .3200  .3904  .5120 2.63
H42  .2511  .6354  .5027 2.68
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Penkvilksite
Download hom/penkvilksite.pdf
Cadoni M, Ferraris G
Download http://scripts.iucr.org/cgi-bin/openurl?genre=article&issn=0108-2701&volume=64&spage=87
Acta Crystallographica C64 (2008) i87-i90
Penkvilksite-2O: Na2TiSi4O11*2H2O
Locality: synthetic
Note: the second H could not be located
_database_code_amcsd 0010347
16.320 8.7378 7.3854 90 90 90 Pnca
atom      x      y      z  Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
Ti        0     .5      0 .0080  .0120  .0076  .0045  .0008 -.0004 -.0005
Si1  .07996 .16049  .1236 .0078  .0131  .0069  .0035 -.0007  .0001 -.0007
Si2  .15690 .44096  .2605 .0078  .0112  .0090  .0032  .0000  .0000  .0001
Na    .0970  .6916  .6282 .0294   .045  .0103  .0324 -.0055 -.0193  .0045
O1    .1583  .2605  .1991 .0112   .016  .0088   .009  .0043 -.0036  .0010
O2    .0519  .0382  .2726 .0117   .016   .011   .007  .0024  .0011  .0023
O3    .0097  .2794  .0611 .0116   .013   .011   .011  .0042 -.0031  .0018
O4    .1146  .0513 -.0410 .0121   .019   .011   .007  .0017  .0064 -.0017
O5    .1063  .5405  .1149 .0110   .018  .0075  .0078 -.0030 -.0011  .0016
O6    .2500  .5000  .2702 .0130   .011   .017   .011  -.001   .000   .000
O7W   .1913  .6844 -.1457 .0410   .031   .056   .036  -.015  -.007   .027
H     .2575  .7027 -.1631  .070
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Analcime
Download hom/analcime.pdf
Ferraris G, Jones D W, Yerkess J
Download zk/vol135/ZK135_240.pdf
Zeitschrift fur Kristallographie 135 (1972) 240-252
A neutron-diffraction study of the crystal structure of analcime, NaAlSi2O6*H2O
Locality: Cyclopean Islands, Catania Province, Sicily, Italy
Note: z(O1) corrected to match reported bond lengths
_database_code_amcsd 0010728
13.73 13.73 13.73 90 90 90 Ia-3d
atom      x       y      z occ U(1,1) U(2,2) U(3,3)  U(1,2) U(1,3) U(2,3)
Na     .125       0    .25 2/3  .0044  .0039  .0039       0      0 -.0017
Al   .66208 -.41208   .125 1/3 .00163 .00163 .00194 -.00013 .00014 .00014
Si   .66208 -.41208   .125 2/3 .00163 .00163 .00194 -.00013 .00014 .00014
O    .10428  .13440 .71932     .00401 .00482 .00219  .00058 .00062 .00031
Ow     .125    .125   .125      .0088  .0088  .0088   .0027  .0027  .0027
H1    .0791   .0791  .0791 .25  .0133  .0133  .0133  -.0020 -.0020 -.0020
H2    .1402   .1006  .0548 .25  .0084  .0153  .0079   .0006  .0043  .0006
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Kristiansenite
 
Ferraris G, Gula A, Ivaldi G, Nespolo M, Raade G
Download zk/vol216/ZK216_442.pdf
Zeitschrift fur Kristallographie 216 (2001) 442-448
Crystal structure of kristiansenite: a case of class IIB twinning by metric merohedry
Locality: amazonite pegmatite, Heftetjern, Tordal, Telemark, Norway
_database_code_amcsd 0011092
10.028 8.408 13.339 90.01 109.10 90.00 C1
atom      x     y      z occ  Uiso
Ca1   .3993 .1523  .1310     .0151
Ca2   .6006 .1491  .8614     .0159
Ca3   .1012 .9484  .3627     .0169
Ca4  -.0995 .9453  .6340     .0162
SnM1 .14016 .5338 .38844 .99 .0062
FeM1 .14016 .5338 .38844 .01 .0062
SnM2  .6410 .5633  .8882 .61 .0072
ScM2  .6410 .5633  .8882 .39 .0072
SnM3  .3550 .5631 .10884 .30 .0073
ScM3  .3550 .5631 .10884 .50 .0073
FeM3  .3550 .5631 .10884 .20 .0073
SnM4  .8543 .5363  .6089 .17 .0094
ScM4  .8543 .5363  .6089 .63 .0094
FeM4  .8543 .5363  .6089 .20 .0094
Si1   .3735 .7670  .3197     .0078
Si2   .1653 .8759  .1162     .0068
Si3   .6285 .7676  .6791     .0087
Si4   .8327 .8767  .8819     .0070
Si5   .3320 .2209  .3811     .0070
Si6   .1285 .3321  .1774     .0069
Si7   .6652 .2245  .6152     .0069
Si8   .8710 .3311  .8185     .0077
O1    .4153 .6096  .2681      .010
OH2   .5109 .8532  .4011      .005
O3    .2492 .7342  .3694      .010
O4    .3008 .8948  .2250      .011
O5    .1863  .022  .0449      .011
O6    .1724 .7036  .0651      .013
O7    .0256 .8987  .1531      .010
O8    .7483 .7378  .6277      .012
O9    .5828 .6114  .7298      .011
O10   .6946 .8965  .7739      .011
O11   .4873 .8474  .5929      .010
O12   .8136  .025 -.0464      .010
O13   .8243 .7016 -.0685      .011
O14  -.0264 .8947  .8451      .010
O15   .8112  .579  .4534      .010
O16   .4760 .2049  .3512      .010
O17   .3224 .3961  .4316      .010
O18   .1963 .1992  .2701      .010
O19   .2403 .3700  .1169      .006
O20   .0892 .4928  .2305      .009
O21  -.0158 .2581  .0925      .013
O22   .1914 .5804  .5431      .008
O23   .6703 .3974  .5623      .010
O24   .5204 .2063  .6429      .007
O25   .8017 .1983  .7242      .010
O26  -.0871 .4885  .7665      .010
O27   .7571 .3684  .8773      .010
OH28  .0140 .2568 -.0960      .015
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Svenekite
 
Chiari G, Ferraris G
 
Atti della Accademia delle Scienze di Torino, Classe di Scienze Fisiche, Matematiche e Naturali 105 (1971) 725-743
The crystal structure of calcium dihydrogen arsenate, Ca(H2AsO4)2
Locality: synthetic
_database_code_amcsd 0018339
8.558 7.697 5.721 92.583 109.867 109.983 P-1
atom      x      y       z B(1,1) B(2,2) B(3,3) B(1,2)  B(1,3)  B(2,3)
Ca1  .08155 .18633  .31161 .00541 .00598 .00741 .00099  .00139  .00113
As1  .34162 .23977 -.01531 .00469 .00538 .00884 .00075  .00171  .00119
As2  .18696 .76630  .33088 .00478 .00528 .00946 .00094  .00165  .00086
O1    .1743  .0612   .0029 .00469 .00652 .00982 .00066  .00133  .00139
OH2   .3781  .4013   .2355 .00969 .00978 .01286 .00198  .00368  .00086
OH3   .5319  .2080   .0759 .00568 .01112 .00625 .00170  .00025 -.00033
O4    .3097  .3241  -.2816 .00672 .00820 .00893 .00141  .00120  .00225
OH5   .0473  .6716   .0331 .00757 .00420 .00866 .00075 -.00006  .00099
O6    .1252  .9062   .4767 .00902 .00751 .01054 .00259  .00323  .00113
OH7   .1713  .5671   .4679 .00798 .00761 .01357 .00141  .00177  .00299
O8    .3965  .8607   .3366 .00491 .00820 .01402 .00004  .00165 -.00033
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Talmessite
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Catti M, Ferraris G, Ivaldi G
 
Bulletin de Mineralogie 100 (1977) 230-236
Hydrogen bonding in the crystalline state. Structure of talmessite,
Ca2(Mg,Co)(AsO4)2*2H2O, and crystal chemistry of related minerals
Locality: Bou-Azzer, Morocco
_database_code_amcsd 0012065
5.874 6.943 5.537 97.3 108.7 108.1 P-1
atom     x     y     z occ  B(1,1)  B(2,2)  B(3,3)  B(1,2)   B(1,3)   B(2,3)
Ca   .2949 .7622 .6529     .007042 .007783 .007472 .004324  .004104 -.001003
Mg       0     0     0 .65 .010234 .010786 .012809 .005462  .003532 -.001697
Co       0     0     0 .35 .010234 .010786 .012809 .005462  .003532 -.001697
As   .3341 .2460 .6703     .001972 .003984 .003008 .000986  .000955 -.001465
O1   .3420 .1272 .9217     .009577 .008703 .010577 .004476  .005345  .002545
O2   .2385 .0504 .3986     .008356 .009070 .007084 .005310 -.000955 -.004936
O3   .1550 .3916 .6412     .009953 .005516 .013876 .004779  .004677  .000771
O4   .6395 .3864 .7149     .008450 .008641 .014750 .001214  .007159 -.002236
Wat  .9533 .2778 .0745     .006572 .006619 .003881 .003414  .002959 -.000154
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Anapaite
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Catti M, Ferraris G, Ivaldi G
 
Bulletin de Mineralogie 102 (1979) 314-318
Refinement of the crystal structure of anapaite, Ca2Fe(PO4)2*4H2O:
hydrogen bonding and relationships with the bihydrated phase
_database_code_amcsd 0012067
6.447 6.816 5.898 101.64 104.24 70.76 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)
Ca   .34280 .20937 .70749      .00497 .00331 .00552  .00000 .00110 -.00124
Fe        0      0      0      .00371 .00473 .00685  .00026 .00184 -.00089
P    .43302 .71811 .77170      .00294 .00276 .00467  .00026 .00110 -.00089
O1    .6806  .6255  .8844      .00350 .00479 .00669  .00078 .00133 -.00027
O2    .3121  .5514  .6789      .00624 .00380 .00794 -.00013 .00155 -.00276
O3    .3274  .8745  .9742      .00343 .00546 .00661 -.00183 .00169 -.00096
O4    .4082  .8467  .5739      .00582 .00374 .00708  .00157 .00147 -.00152
Ow1   .0981  .2196  .3098      .00455 .00632 .00825  .00059 .00206 -.00186
Ow2  -.0498  .2351 -.2356      .00560 .00589 .00801  .00111 .00081 -.00117
H1    -.022   .317   .330  4.1
H2     .177   .263   .239  5.7
H3    -.137   .192  -.355  3.0
H4    -.140   .352  -.187  4.7
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Fluckite
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Catti M, Chiari G, Ferraris G
 
Bulletin de Mineralogie 103 (1980) 129-134
Fluckite, CaMn(HAsO4)2*2H2O, a structure related
by pseudo-polytypism to krautite MnHAsO4*H2O
Locality: Sainte Marie-aux-Mines, Alsace, France
_database_code_amcsd 0012068
8.459 7.613 6.968 82.21 98.25 95.86 P-1
atom      x      y      z Biso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
Ca    .1711  .1025  .8733       .0099  .0116  .0127 -.0022  .0035  .0007
Mn    .5764  .1525  .3386       .0133  .0139  .0152  .0006  .0029  .0010
As1  .18007 .13538 .36460       .0104  .0097  .0097  .0018  .0012  .0019
As2  .57539 .22993 .83841       .0104  .0074  .0108  .0000  .0006  .0023
Oh1   .0563  .2882  .4134        .020   .018   .047   .000   .013  -.005
O2    .0867  .0334  .1801        .016   .022   .012  -.009   .001  -.002
O3    .2048 -.0012  .5742        .013   .018   .012   .002   .003   .006
O4    .3436  .2623  .3049        .015   .014   .024  -.002   .005   .005
O5    .3977  .3030  .8462        .013   .011   .024   .004   .008   .003
O6    .6516  .1284  .0558        .020   .018   .011   .006  -.002   .001
O7    .5710  .0998  .6623        .018   .010   .014  -.001   .006   .001
Oh8   .7122  .4063  .7750        .014   .011   .042  -.001   .008   .001
Ow1   .0502  .3720  .8579        .022   .021   .057   .007   .018   .011
Ow2   .7084  .4091  .3621        .029   .023   .018   .001   .004   .004
HOh1  -.023   .247   .424    5
HOh8   .670   .481   .780    2
Hw11   .066   .433   .760   12
Hw12  -.021   .409   .879    5
Hw21   .728   .418   .461    0
Hw22   .667   .489   .299    6
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Ferrarisite
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Catti M, Chiari G, Ferraris G
 
Bulletin de Mineralogie 103 (1980) 541-546
The structure of ferrarisite, Ca5(HAsO4)2(AsO4)2*9H2O:
disorder, hydrogen bonding, and polymorphism with guerinite
Locality: Sainte Marie-aux-Mines, Alsace, France
_database_code_amcsd 0012071
8.294 6.722 11.198 106.16 92.94 99.20 P-1
atom      x      y      z occ Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
Ca1  .68248 .61888 .92486           .0109  .0112  .0190  .0026  .0032  .0052
Ca2  .14429 .80632 .92317           .0121  .0112  .0150  .0017  .0033  .0044
Ca3       0      0     .5           .0211  .0292  .0130  .0049  .0042  .0059
As1  .52429 .05829 .84251           .0099  .0099  .0137  .0018  .0021  .0047
As2  .00723 .26663 .83694            .010  .0095  .0119  .0017  .0032  .0042
O1    .4977  .2986  .9207           .0138  .0093  .0253  .0050  .0070  .0055
O2    .6562 -.0360  .9197           .0152  .0133  .0203  .0048 -.0019  .0085
O3    .3459 -.1116  .7934           .0115  .0160  .0182 -.0008  .0013  .0041
Oh4   .5964  .0666  .7006           .0145  .0354  .0169  .0010  .0033  .0105
O5    .1501  .4493  .8080           .0198  .0133  .0218 -.0002  .0083  .0061
O6    .0847  .1522  .9389           .0127  .0121  .0153  .0060  .0002  .0064
O7   -.1465  .3721  .9066           .0143  .0154   .020  .0080  .0066  .0063
O8   -.0725  .0764  .7029           .0212  .0172  .0119  .0004  .0026  .0023
Ow1   .4747  .5309  .7443           .0226  .0190  .0293  .0024  .0014  .0087
Ow2   .8929  .7139  .7724           .0278  .0155  .0237  .0044  .0013  .0082
Ow3   .1105  .3627  .5552            .064   .046   .033  -.017   .001   .014
Ow4   .2554 -.0531  .5718            .041   .132   .032   .043   .004   .028
Wat5  .6911  .4288  .5697  .5        .057   .019    .03   .002    .03   .006
HOh4    .69   .081   .712     .038
Hw1    .381   .471   .777     .038
Hw21   .901   .843   .747     .038
Hw22   .876   .596   .706     .038
Hw31   .212   .447   .514     .038
Hw32   .133   .429   .647     .038
Hw4    .253  -.068   .657     .038
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Sainfeldite
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Ferraris G, Abbona F
 
Bulletin de la Societe Francaise de Mineralogie et de Cristallographie 95 (1972) 33-41
The crystal structure of Ca5(HAsO4)2(AsO4)2*4H2O (Sainfeldite)
Locality: synthetic
_database_code_amcsd 0012134
18.781 9.820 10.191 90 97.02 90 C2/c
atom      x      y      z Biso  B(1,1)  B(2,2)  B(3,3)   B(1,2)   B(1,3)   B(2,3)
Ca1      .5 .39531    .75      .000511 .002048 .001735  .000000 -.000027  .000000
Ca2  .32106 .08094 .18553      .000684 .001763 .002370 -.000082  .000159  .000227
Ca3  .32375 .46774 .14044      .000590 .001737 .002444 -.000096  .000106 -.000503
As1  .41471 .31962 .41581      .000482 .001659 .001515 -.000027 -.000040 -.000076
As2  .65932 .24002 .62295      .000439 .001011 .001417  .000068  .000027 -.000050
O2    .4250  .4313  .2970      .001015 .003241 .002468 -.000382  .000172  .001258
O3    .3388  .2324  .3657      .000691 .004226 .003568 -.001011  .000027 -.001057
O4    .4128  .3940  .5635      .000950 .003992 .001100  .000423 -.000106 -.000982
O5    .6624  .2583  .4591      .001086 .002489 .001784  .000014  .000000  .000025
O6    .7029  .0956  .6740      .000820 .001348 .003959  .000519  .000504  .001107
O7    .7017  .3747  .7009      .000583 .002618 .004130 -.000451  .000199 -.001359
O8    .5726  .2339  .6523      .000612 .002230 .003372 -.000068  .000305 -.000126
Oh1   .4829  .2007  .4305      .001360 .004589 .004570  .001516 -.000544 -.001082
Ow1   .2383  .4115  .4725      .001108 .001944 .003250  .000041  .000491  .000025
Ow2   .5708  .0207  .8395      .001475 .010214 .011436  .001680  .001286  .002039
H1     .515   .230   .500  2.4
H2     .258   .358   .438  1.4
H3     .212   .358   .520  2.1
H4     .564   .110   .780  7.2
H5     .532  -.030   .820  5.6
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Raite
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Pushcharovsky D Y, Pekov I V, Pluth J J, Smith J V, Ferraris G, Vinogradova S A,
Arakcheeva A V, Soboleva S V, Semenov E I
 
Crystallography Reports 44 (1999) 565-574
Raite, manganonordite-(Ce), and ferronordite-(Ce) from the Lovozero massif:
Crystal structures and mineralogical geochemistry
Locality: Yubileinaya pegmatite, Karnasurt Mountain, Lovozero Massif,
Kola Peninsula, Russia
_database_code_amcsd 0012360
15.1 17.60 5.290 90 100.5 90 C2/m
atom      x      y     z  occ Uiso
Na1      .5  .2997     0      .019
Na2      .5      0     0      .040
Mn1       0      0     0      .013
Mn2      .5 .40289    .5      .017
Ti       .5   .204    .5 .125 .025
Si1   .3121 .41406 .0569      .010
Si2   .3052 .32828 .5497      .011
O1    .4198  .4133  .118      .016
O2    .0882  .1816  .408      .021
O3      .25    .25    .5      .028
OH4   .0678      0  .361      .020
O5    .2718     .5  .006      .012
O6    .2295  .1328  .204      .013
O7    .2686  .3802  .294      .014
Wat8  .4018      0  .304      .042
Wat9  .0720  .3992  .271      .054
Wat10 .4176  .2096  .201      .062
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Manganonordite-(Ce)
 
Pushcharovsky D Y, Pekov I V, Pluth J J, Smith J, Ferraris G, Vinogradova S A,
Arakcheeva A V, Soboleva S V, Semenov E I
 
Crystallography Reports 44 (1999) 565-574
Raite, manganonordite-(Ce), and ferronordite-(Ce) from the Lovozero massif:
Crystal structures and mineralogical geochemistry
Locality: Lovozero Massif
_database_code_amcsd 0012361
14.44 5.187 19.82 90 90 90 Pcca
atom      x     y      z  occ Biso
Na1       0     0      0 .983  .82
Ca1       0     0      0 .017  .82
Na2   .0697 .0093  .1714 .983 1.10
Ca2   .0697 .0093  .1714 .017 1.10
Sr      .25     0 .02227 .981 .173
Ba      .25     0 .02227 .019 .173
Ce      .25     0 .31981  .52 .098
La      .25     0 .31981  .43 .098
Nd      .25     0 .31981  .05 .098
Mn      .25    .5 .17012  .42  .18
Zn      .25    .5 .17012  .24  .18
Mg      .25    .5 .17012   .1  .18
Fe      .25    .5 .17012  .23  .18
Si1  .09814 .4616 .06430       .02
Si2  .10170 .5424 .27472       .01
Si3  .11141 .5459 .91870       .01
O1    .9948 .3374  .0819       .18
O2    .1703 .2990  .1085       .30
O3    .1179 .3567 -.0147       .17
O4    .1026 .7653  .0675       .40
O5        0 .6441    .25       .40
O6    .1758 .7154  .2340       .24
O7    .1170 .6503  .3533       .24
O8    .1151 .2404  .2720       .48
O9    .1853 .2299  .4181       .37
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Ferronordite-(Ce)
 
Pushcharovsky D Y, Pekov I V, Pluth J J, Smith J, Ferraris G, Vinogradova S A,
Arakcheeva A V, Soboleva S V, Semenov E I
 
Crystallography Reports 44 (1999) 565-574
Raite, manganonordite-(Ce), and ferronordite-(Ce) from the Lovozero massif:
Crystal structures and mineralogical geochemistry
Locality: Lovozero Massif
_database_code_amcsd 0012362
14.46 5.194 19.8740 90 90 90 Pcca
atom     x     y      z  occ Biso
Na1      0     0      0 .967 1.40
Ca1      0     0      0 .033 1.40
Na2  .0705 .0079  .1712 .967 1.55
Ca2  .0705 .0079  .1712 .033 1.55
Sr     .25     0  .0226  .98  .87
Ba     .25     0  .0226  .02  .87
Ce     .25     0  .3199  .51  .57
La     .25     0  .3199  .42  .57
Nd     .25     0  .3199  .04  .57
Pr     .25     0  .3199  .03  .57
Fe     .25    .5  .1700  .42  .68
Mn     .25    .5  .1700  .26  .68
Zn     .25    .5  .1700  .22  .68
Mg     .25    .5  .1700   .1  .68
Si1  .0983 .4623  .0643       .48
Si2  .1017 .5412  .2749       .48
Si3  .1116 .5456 -.0813       .48
O1   .9958 .3361  .0822       .74
O2   .1705 .2995  .1086       .91
O3   .1179 .3565 -.0147       .78
O4   .1024 .7672  .0674       .92
O5       0  .642    .25       .71
O6   .1768 .7139  .2338       .83
O7   .1171 .6500  .3534       .72
O8   .1157 .2395  .2720      1.07
O9   .1854 .2275  .4180       .95
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Magnesio-ferri-katophorite
 
Pushcharovsky D Y, Lebedeva Y S, Pekov I V, Ferraris G, Novakova A A, Ivaldi G
 
Crystallography Reports 48 (2003) 16-23
Crystal structure of magnesioferrikatophorite
Locality: Turiy Cape, Kola Peninsula, Russia
_database_code_amcsd 0012383
9.875 18.010 5.309 90 104.39 90 C2/m
atom      x      y      z  occ  Uiso
NaAm     .5      0      0  .56 .1004
KAm      .5      0      0  .13 .1004
NaA2 .44870      0 .88028 .155 .0339
MgM1      0 .08874     .5 .705 .0087
FeM1      0 .08874     .5  .21 .0087
TiM1      0 .08874     .5 .085 .0087
FeM2      0 .18063      0 .655 .0096
MgM2      0 .18063      0 .345 .0096
MgM3      0      0      0  .60 .0070
FeM3      0      0      0  .37 .0070
MnM3      0      0      0  .02 .0070
NaM4      0 .27810     .5  .59 .0150
CaM4      0 .27810     .5  .41 .0150
Si1  .28009 .08562  .2968  .79 .0075
Al1  .28009 .08562  .2968  .21 .0075
Si2  .28894 .17158  .8049      .0068
O1    .1098  .0882  .2144      .0095
O2    .1194  .1711  .7313      .0106
OH3   .1084      0  .7108 .735 .0101
F3    .1084      0  .7108 .145 .0101
O3    .1084      0  .7108  .12 .0101
O4    .3640  .2495  .7948      .0124
O5    .3494  .1323  .0927      .0153
O6    .3427  .1176  .5932      .0137
O7    .3384      0  .2867      .0149
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Ferri-katophorite
 
Pushcharovsky D Y, Lebedeva Y S, Pekov I V, Ferraris G, Novakova A A, Ivaldi G
 
Crystallography Reports 48 (2003) 16-23
Crystal structure of magnesioferrikatophorite
Locality: Turiy Cape, Kola Peninsula, Russia
_database_code_amcsd 0012382
9.875 18.010 5.309 90 104.39 90 C2/m
atom      x      y      z  occ  Uiso
NaAm     .5      0      0  .56 .1004
KAm      .5      0      0  .13 .1004
NaA2 .44870      0 .88028 .155 .0339
MgM1      0 .08874     .5 .705 .0087
FeM1      0 .08874     .5  .21 .0087
TiM1      0 .08874     .5 .085 .0087
FeM2      0 .18063      0 .655 .0096
MgM2      0 .18063      0 .345 .0096
MgM3      0      0      0  .60 .0070
FeM3      0      0      0  .37 .0070
MnM3      0      0      0  .02 .0070
NaM4      0 .27810     .5  .59 .0150
CaM4      0 .27810     .5  .41 .0150
Si1  .28009 .08562  .2968  .79 .0075
Al1  .28009 .08562  .2968  .21 .0075
Si2  .28894 .17158  .8049      .0068
O1    .1098  .0882  .2144      .0095
O2    .1194  .1711  .7313      .0106
OH3   .1084      0  .7108 .735 .0101
F3    .1084      0  .7108 .145 .0101
O3    .1084      0  .7108  .12 .0101
O4    .3640  .2495  .7948      .0124
O5    .3494  .1323  .0927      .0153
O6    .3427  .1176  .5932      .0137
O7    .3384      0  .2867      .0149
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Geminite
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Prencipe M, Pushcharovsky D Y, Sarp H, Ferraris G
 
Moscow University Geology Bulletin 51 (1996) 51-58
Comparative crystal chemistry of geminite Cu[AsO3OH]H2O and related minerals
Locality: Salsigne mine, Carrassonne, Aude, France
_database_code_amcsd 0014670
6.433 8.093 15.764 86.65 84.35 84.47 P-1
atom      x      y      z Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
Asl   .4095  .4401  .3974 .011   .011   .010   .011   .000  -.001  -.002
As2   .3617  .3611  .0885 .011   .011   .011   .010   .000  -.001  -.001
As3   .1097  .1495  .5923 .011   .011   .012   .010   .000  -.002  -.002
As4   .1453  .0294  .8957 .009   .010   .008   .010   .000  -.001  -.002
Cul   .1357  .6379  .9589 .013   .012   .011   .016  -.001  -.002   .001
Cu2   .3876  .8537  .4533 .014   .013   .014   .015  -.002  -.002   .000
Cu3  -.1134  .4060  .4398 .014   .014   .013   .014  -.001  -.001  -.003
Cu4   .6425  .0888 -.0656 .011   .011   .011   .012  -.001  -.002  -.001
O1    .4753  .6215  .3549 .020   .021   .016   .023  -.004  -.001   .003
O2    .5936 -.6560  .4552 .014   .019   .013   .012  -.001  -.005   .000
O3    .1748  .4463  .4553 .018   .018   .013   .021   .001  -.004  -.005
O4    .3988  .4782  .1681 .016   .019   .017   .014   .003  -.006  -.005
O5    .5783  .3255  .0218 .012   .012   .012   .013  -.005   .004   .000
O6    .1565  .4292  .0323 .014   .013   .018   .010   .001  -.001   .000
O7   -.0858  .1825  .5311 .013   .017   .013   .010  -.001  -.004  -.002
O8    .3333  .0871  .5359 .019   .016   .015   .025   .003  -.006  -.005
O9    .0516  .0186  .6767 .018   .016   .011   .027  -.004  -.001  -.001
O10   .1023 -.1689  .8770 .011   .010   .008   .014  -.002   .002  -.002
O11  -.0721  .1399  .9383 .014   .013   .014   .014   .001   .003  -.005
O12   .3447  .0458  .9543 .008   .011   .003   .010   .003  -.001   .000
OH1   .4021  .3126  .3140 .018   .023   .021   .012   .001  -.003  -.008
OH2   .2928  .1764  .1377 .016   .022   .004   .021   .001  -.003  -.001
OH3   .8507 -.3349  .3630 .013   .015   .006   .019   .001  -.001  -.004
OH4   .2218  .1245  .7998 .019   .019   .019   .018  -.006   .001   .000
Wat1  .1806  .4945  .8169 .027   .029   .027   .025   .001   .001  -.002
Wat2  .3708  .9795  .3388 .016   .020   .014   .013  -.001   .002  -.002
Wat3 -.0630  .3149  .3247 .020   .026   .022   .013   .000  -.002  -.006
Wat4  .6411  .1949 -.1788 .016   .017   .015   .018  -.005   .001  -.004
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Ferrocarpholite
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Ferraris G, Ivaldi G, Goffe B
 
Neues Jahrbuch fur Mineralogie, Monatshefte 1992 (1992) 337-347
Structural study of a magnesian ferrocarpholite: Are carpholites monoclinic?
Locality: Mascate nappes, Ruwi, Oman
_database_code_amcsd 0014864
13.797 20.20 5.116 90 90 90 *Ccca
0 -.25 -.25
atom      x      y      z occ Biso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
Fe        0 .87434    .75 .76  .48  .0059  .0057  .0066      0  .0010      0
Mg        0 .87434    .75 .24  .48  .0059  .0057  .0066      0  .0010      0
Al1  .19103    .75    .75      .36  .0047  .0043  .0047      0      0  .0009
Al2       0 .96122    .25      .40  .0057  .0051  .0046      0 -.0004      0
Si   .19373 .87979 .41767      .34  .0043  .0043  .0042  .0006 -.0001  .0006
O1   .20558 .79992  .4319      .51  .0075  .0063  .0055  .0010 -.0003  .0010
O2   .08135 .89915  .4039      .55  .0067  .0075  .0069  .0002 -.0010  .0011
O3   .24702 .91263  .6740      .59  .0088  .0069  .0067  .0004 -.0017  .0002
Oh1  .10016 .80880  .8824      .78  .0097  .0102  .0099  .0018  .0001 -.0002
Oh2  .06806 .96633  .9281      .54  .0055  .0080  .0068  .0008  .0015 -.0002
H1    -.092   .793   .471      2.7
H2     .118   .967   .897      1.7
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Kapitsaite-(Y)
 
Sokolova E V, Ferraris G, Ivaldi G, Pautov L A, Khvorov P V
 
Neues Jahrbuch fur Mineralogie, Monatshefte 2000 (2000) 74-84
Crystal structure of kapitsaite-(Y), a new borosilicate isotypic with
hyalotekite - Crystal chemistry of the related isomorphous series
Locality: Dara-i-Pioz glacier, Alaiskii mountain range, Tien-Shan,
Garmskii district, Northern Tajikistan
_database_code_amcsd 0014904
11.181 10.850 10.252 90.64 90.05 89.97 I-1
atom        x     y     z occ Uiso
Ba1      .179  .181  .005 .33 .019
Ba1A    .2014 .2059 .0132 .67 .015
Ba2     .8023 .2020 .0117 .84 .021
PbBa2A   .830  .170  .005  .1 .001
KBa2A    .830  .170  .005 .06 .001
YM      .9999 .0004 .2272  .5 .017
CaM     .9999 .0004 .2272 .33 .017
GdM     .9999 .0004 .2272 .04 .017
DyM     .9999 .0004 .2272 .04 .017
SmM     .9999 .0004 .2272 .03 .017
NdM     .9999 .0004 .2272 .03 .017
ErM     .9999 .0004 .2272 .03 .017
SiT      .320  .500 -.002 .15 .019
BT       .320  .500 -.002 .85 .019
B        .500  .345  .033     .006
Si1     .1969 .5250 .2411     .012
Si2     .8033 .5259 .2402     .011
Si3     .0008 .3199 .2637     .015
Si4    -.0002 .7217 .2791     .013
O1       .879  .638  .302     .026
O2       .882  .400  .233     .023
O3       .119  .399  .228     .022
O4       .120  .638  .303     .025
O5       .239  .569  .094     .015
O6       .760  .567  .093     .014
O7       .608  .408  .077     .018
O8       .392  .408  .075     .010
O9       .502  .216  .083     .016
O10      .501  .666  .113     .010
O11     -.001  .786  .143     .020
O12      .999  .202  .171     .006
O13      .305  .506  .339     .019
O14      .698  .510  .340     .019
F           0     0     0     .015
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Natrite
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Zubkova N V, Pushcharovsky D Y, Ivaldi G, Ferraris G, Pekov I V, Chukanov N V
 
Neues Jahrbuch fur Mineralogie, Monatshefte 2002 (2002) 85-96
Crystal structure of natrite, gamma-Na2CO3
Locality: Mt Koashva, Khibiny alkaline massif, Kola Peninsula, Russia
_database_code_amcsd 0014917
8.905 5.237 6.045 90 101.32 90 C2/m
atom      x     y     z Biso
Na1       0     0     0 2.27
Na2       0     0    .5 2.46
Na3  .17047    .5 .7478 3.22
C     .1645    .5 .2497 1.85
O1    .1023 .2944 .2859 4.58
O2    .2894    .5 .1781 1.81
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Tsepinite-Ca
 
Pekov I V, Chukanov N V, Ferraris G, Gula A, Pushcharovsky D Y, Zadov A E
 
Neues Jahrbuch fur Mineralogie, Monatshefte 2003 (2003) 461-480
Tsepinite-Ca,(Ca,K,Na,[])2(Ti,Nb)2(Si4O12)(OH,O)2*4H2O, a new mineral
of the labuntsovite group from the Khibiny alkaline massif, Kola peninsula
- novel disordered sites in the vuoriyarvite-type structure
Locality: Lovchorrite mine, Hackman Valley, Yukspor Mountian, Khibiny massif,
Kola Peninsula, Russia
_database_code_amcsd 0014929
14.484 14.191 7.907 90 117.26 90 C2/m
atom       x     y     z   occ  Uiso
NaA    .4134 .7401 -.000  .175  .049
KA     .4134 .7401 -.000 .1388  .049
WatA   .4134 .7401 -.000 .0437  .049
BaA'      .5  .657     0 .0875   .23
WatA'     .5  .657     0 .9125   .23
CaB     .432     0  .700   .13   .15
SrB     .432     0  .700   .10   .15
WatB    .432     0  .700   .65   .15
BaB'1     .5  .829     0 .0158   .12
WatB'1    .5  .829     0 .3175   .12
BaB'2   .462  .907  .851 .0079   .02
WatB'2  .462  .907  .851 .1587   .02
BaB'3   .462  .849  .847 .0079   .10
WatB'3  .462  .849  .847 .1587   .10
SrC     .086     0  .330   .07   .10
WatC    .086     0  .330   .93   .10
CaC'    .251     0  .501   .21  .015
CaD        0     0    .5  .425  .024
MnD        0     0    .5  .025  .024
FeD        0     0    .5  .005  .024
ZnD        0     0    .5  .015  .024
TiM1       0 .7583    .5    .8  .027
NbM1       0 .7583    .5    .2  .027
TiM2    .750  .750    .5    .8  .033
NbM2    .750  .750    .5    .2  .033
Si1    .2004 .1114 .7911       .0174
Si2    .6887 .8894 .7648       .0171
O1     .9001 .7605  .602   .39  .023
OH1    .9001 .7605  .602   .61  .023
O2     .9194 .8626  .326        .040
O3     .2482 .8605  .342        .037
O4     .2694 .8334  .709        .037
O5     .4190 .8331  .308        .044
O6      .340     0  .254        .049
O7     .2418 .8689  .014        .037
O8      .215     0  .762        .045
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Potassic-arfvedsonite
 
Pekov I V, Chukanov N V, Lebedeva Y S, Pushcharovsky D Y, Ferraris G, Gula A,
Zadov A E, Novakova  A A, Petersen O V
 
Neues Jahrbuch fur Mineralogie, Monatshefte 2004 (2004) 555-574
Potassicarfvedsonite, KNa2Fe2+4Fe3+Si8O22(OH)2,a K-dominant amphibole of the
arfvedsonite series from agpaitic pegmatites - Mineral data, structure
refinement and disorder in the A site
Locality: Ilimaussaq, Greenland
_database_code_amcsd 0014932
10.002 18.054 5.319 90 103.90 90 C2/m
atom        x      y      z  occ   Uiso
KA'm     .013     .5   .039 .342   .038
NaA"m    .067     .5   .121 .054   .021
NaA2        0   .472      0 .054   .034
Fe2+M1      0 .09102     .5  .70 .00873
Fe3+M1      0 .09102     .5  .20 .00873
MnM1        0 .09102     .5  .10 .00873
Fe2+M2      0 .18388      0  .58 .00721
Fe3+M2      0 .18388      0  .39 .00721
Ti4+M2      0 .18388      0  .03 .00721
Fe2+M3      0      0      0  .63 .00782
LiM3        0      0      0  .28 .00782
Fe3+M3      0      0      0  .09 .00782
NaM4        0 .27795     .5	  .0165
Si1    .27470 .08610 .29088	 .00669
Si2    .28655 .17085 .79998	 .00683
O1     .10992 .09152  .2078	  .0096
O2     .12016 .17285  .7336	  .0102
O3      .1084      0  .7081   .8  .0124
F3      .1084      0  .7081   .2  .0124
O4      .3643 .24753  .7991	  .0130
O5     .34497 .12684  .0802	  .0107
O6      .3374 .11819  .5814	  .0115
O7      .3271      0  .2968	  .0131
H        .223      0   .771   .8    .07
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Wakefieldite-(Y)
Download hom/wakefielditey.pdf
Cadoni M, Ciriotti M E, Ferraris G
 
Rendiconti Lincei Scienze Fisiche e Naturali 22 (2011) 307-314
Wakefieldite-(Y) from Montaldo di Mondovi (Italy): new data and crystal structure
Locality: Montaldo di Mondovi, Italy
_database_code_amcsd 0018527
7.2591 7.2591 6.4255 90 90 90 *I4_1/amd
0 -.25 .125
atom x     y     z occ Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
YA   0   .75  .125 .40 .010 .01101 .01101 .00728      0      0      0
NdA  0   .75  .125 .15 .010 .01101 .01101 .00728      0      0      0
CeA  0   .75  .125 .15 .010 .01101 .01101 .00728      0      0      0
CaA  0   .75  .125 .15 .010 .01101 .01101 .00728      0      0      0
ThA  0   .75  .125 .15 .010 .01101 .01101 .00728      0      0      0
VT   0   .25  .375 .92 .009 .01044 .01044 .00539      0      0      0
AsT  0   .25  .375 .08 .009 .01044 .01044 .00539      0      0      0
O    0 .4312 .2048     .019 .02391 .01591 .01607      0      0 .00179
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Newberyite
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Bartl H, Catti M, Joswig W, Ferraris G
 
Tschermaks Mineralogische und Petrographische Mitteilungen 32 (1983) 187-194
Investigation of the crystal structure of newberyite, MgHPO4*3H2O, by single
crystal neutron diffraction
Locality: synthetic
_database_code_amcsd 0015697
10.203 10.678 10.015 90 90 90 Pbca
atom      x      y      z U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
P    -.0091  .1328  .1536  .0061  .0097  .0089  .0001  .0006  .0001
Mg    .2972  .2468  .0862  .0059  .0101  .0083 -.0004 -.0002  .0016
O1   -.0881  .1995  .2575  .0142  .0184  .0135  .0026  .0044 -.0046
O2   -.0517  .1615  .0100  .0108  .0168  .0094  .0038 -.0011 -.0008
O3    .1386  .1533  .1678  .0067  .0172  .0117 -.0028 -.0014  .0026
O4   -.0337 -.0129  .1781  .0153  .0105  .0177 -.0016  .0057  .0000
Ow1   .1670  .3131 -.0616  .0130  .0310  .0142 -.0036 -.0033  .0061
Ow2   .2495  .4131  .1895  .0160  .0128  .0237  .0002  .0067 -.0025
Ow3   .3540  .0926 -.0327  .0350  .0151  .0195 -.0003  .0043 -.0040
H1    .1779  .3193 -.1573  .0407  .0371  .0215 -.0018  .0010  .0024
H2    .0799  .2788 -.0497  .0199  .0578  .0404 -.0097 -.0033  .0079
H3    .2913  .4935  .1766  .0293  .0234  .0343 -.0052  .0038 -.0002
H4    .1663  .4306  .2310  .0227  .0290  .0362  .0027  .0085 -.0020
H5    .3522  .1069 -.1252  .0769  .0425  .0290  .0042  .0052 -.0038
H6    .3461  .0042 -.0203  .0645  .0248  .0487 -.0010  .0031  .0021
H7   -.0026 -.0700  .1052  .0262  .0190  .0289 -.0010  .0045 -.0011
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Total number of retrieved datasets: 83
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