American Mineralogist Crystal Structure Database

14 matching records for this search.

Beryl
Download hom/beryl.pdf
Gatta G D, Nestola F, Bromiley G D, Mattauch S
Download am/vol91/AM91_29.pdf
American Mineralogist 91 (2006) 29-34
The real topological configuration of the extra-framework content in
alkali-poor beryl: a multi-methodological study
Locality: Shengus, Haramosh Mts, Gilgit, Northern Areas, Pakistan
_database_code_amcsd 0003994
9.2099 9.2099 9.1894 90 90 120 P6/mcc
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      2/3    1/3   .25      .0029  .0018  .0018  .0052  .0009      0      0
Be       .5      0   .25      .0057  .0065  .0039  .0059  .0019      0      0
Si    .3870  .1157     0      .0032  .0035  .0029  .0042  .0023      0      0
O1    .3096  .2361     0      .0079  .0075  .0074  .0119  .0059      0      0
O2    .4987  .1454 .1452      .0056  .0064  .0046  .0056  .0027 -.0031 -.0016
Ow        0      0   .25  .34  .071
H    -.0287 -.0709 .3327 .056   .04
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Topaz
Download hom/topaz.pdf
Diego Gatta G, Nestola F, Bromiley G D, Loose A
Download am/vol91/AM91_1839.pdf
American Mineralogist 91 (2006) 1839-1846
New insight into crystal chemistry of topaz: a multi-methodological study
Locality: Ouro Preto, Minas Gerias, Brazil
Sample: X-ray refinement at T = 298 K
Note: x(F4) corrected
_database_code_amcsd 0004243
4.6601 8.8260 8.3778 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    .9053 .13131  .0816     .0039  .0034  .0040 .00436 .00008 -.00010 .00008
Si   .39976 .94088    .25     .0033  .0027  .0036  .0038  .0001       0      0
O1    .7064  .0311    .25      .005  .0041  .0054  .0054  .0017       0      0
O2    .4516  .7564    .25     .0049  .0059  .0037  .0050  .0009       0      0
O3    .2114 .98979 .09284     .0047  .0046  .0047  .0047  .0007  -.0011 -.0003
F4    .5982 .25263 .05988     .0083  .0075  .0084  .0089 -.0023   .0005  .0013
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Topaz
Download hom/topaz.pdf
Diego Gatta G, Nestola F, Bromiley G D, Loose A
Download am/vol91/AM91_1839.pdf
American Mineralogist 91 (2006) 1839-1846
New insight into crystal chemistry of topaz: a multi-methodological study
Locality: Ouro Preto, Minas Gerias, Brazil
Sample: Neutron refinement at T = 298 K
_database_code_amcsd 0004244
4.667 8.834 8.395 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   .9051 .13123  .0817     .0037  .0037  .0026  .0048  .0002 -.00001  .0002
Si   .3996 .94088    .25     .0030  .0026  .0020  .0045  .0003       0      0
O1   .7059 .03129    .25     .0045  .0038  .0041  .0054 -.0011       0      0
O2   .4529 .75627    .25     .0046  .0055  .0026  .0057  .0008       0      0
O3   .2114 .98961 .09270     .0045  .0043  .0037  .0054  .0008  -.0011 -.0002
F4   .5976 .25265 .05971 .78 .0067  .0060  .0056  .0084  .0022  -.0008  .0010
O4   .5976 .25265 .05971 .22 .0067  .0060  .0056  .0084  .0022  -.0008  .0010
H4    .495   .252  .1629 .22  .037   .041   .049   .019   .026    .015   .014
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Topaz
Download hom/topaz.pdf
Diego Gatta G, Nestola F, Bromiley G D, Loose A
Download am/vol91/AM91_1839.pdf
American Mineralogist 91 (2006) 1839-1846
New insight into crystal chemistry of topaz: a multi-methodological study
Locality: Ouro Preto, Minas Gerias, Brazil
Sample: Neutron refinement at T = 10 K
_database_code_amcsd 0004245
4.657 8.838 8.426 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   .9056 .1313  .0817     .0029  .0028  .0013 .00472  .0003  -.0005  .0006
Si   .3996 .9409    .25     .0027  .0018  .0011  .0052  .0003       0      0
O1   .7069 .0312    .25     .0038  .0039  .0026  .0050 -.0004       0      0
O2   .4528 .7562    .25     .0039  .0042  .0014  .0062  .0012       0      0
O3   .2117 .9899  .0926     .0037  .0031  .0020  .0061  .0006  -.0006  .0001
F4   .5973 .2525 .05992 .79 .0047  .0040  .0028  .0072  .0008  -.0003 -.0001
O4   .5973 .2525 .05992 .21 .0047  .0040  .0028  .0072  .0008  -.0003 -.0001
H4    .492  .251  .1637 .21  .025   .027   .027   .022   .010    .015   .008
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Hambergite
Download hom/hambergite.pdf
Gatta G D, McIntyre G J, Bromiley G, Guastoni A, Nestola F
 
American Mineralogist 97 (2012) 1891-1897
A single-crystal neutron diffraction study of hambergite, Be2BO3(OH,F)
Locality: Anjanabonoina mine, Madagascar
_database_code_amcsd 0019722
9.762 12.201 4.430 90 90 90 Pbca
atom      x      y      z occ   Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3)  U(2,3)
Be1  .00261 .18871 .26018     .00651  .0072  .0060  .0063  .0003 -.0002 -.00011
Be2  .23724 .06757 .27717     .00650  .0078  .0059  .0058  .0008  .0002  -.0001
B    .10617 .10704 .77298     .00451  .0046  .0041  .0041  .0015 -.0001   .0003
O1   .03760 .18766 .61914     .00697  .0101  .0056  .0052  .0026 -.0010  -.0002
O2   .10120 .10302 .08204     .00665  .0081  .0072  .0047  .0026 -.0002  -.0001
O3   .18691 .03450 .61701     .00731  .0100  .0068  .0051  .0039  .0009   .0009
O4   .33976 .17302 .29600 .96 .00839  .0065  .0081  .0106 -.0017  .0011  -.0015
H     .3138  .2228  .4574 .96  .0238  .0231  .0226  .0258 -.0015  .0060  -.0108
F4   .33976 .17302 .29600 .04 .00839  .0065  .0081  .0106 -.0017  .0011  -.0015
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CaCoSi2O6
 
Mantovani L, Tribaudino M, Mezzadri F, Calestani G, Bromiley G
 
American Mineralogist 98 (2013) 1241-1252
The structure of (Ca,Co)CoSi2O6 pyroxenes and the Ca-M2+
substitution in (Ca,M2+)M2+Si2O6 pyroxenes (M2+=Co,Fe,Mg)
Sample: Ca0.8Co0.2
Locality: synthetic
_database_code_amcsd 0019911
9.794 8.953 5.243 90 105.66 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)
CaM2      0  .3012    .25 .80  .0072  .0096  .0048  .0052       0 -.0013       0
CoM2      0  .2722    .25 .20  .0241
CoM1      0 .90729    .25     .00614  .0067  .0056  .0057       0 .00113       0
Si   .28801 .09234 .23231     .00515  .0054  .0046  .0054 -.00044  .0013 -.00049
O1   .11780 .08846  .1473      .0071  .0055  .0076  .0080   .0005  .0015   .0003
O2   .36175 .24860  .3239      .0103  .0125  .0073  .0115  -.0029  .0043  -.0015
O3   .35101 .01981  .9949      .0080  .0072  .0103  .0068   .0002  .0026  -.0021
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CaCoSi2O6
 
Mantovani L, Tribaudino M, Mezzadri F, Calestani G, Bromiley G
 
American Mineralogist 98 (2013) 1241-1252
The structure of (Ca,Co)CoSi2O6 pyroxenes and the Ca-M2+
substitution in (Ca,M2+)M2+Si2O6 pyroxenes (M2+=Co,Fe,Mg)
Sample: Ca0.6Co0.4
Locality: synthetic
_database_code_amcsd 0019912
9.7754 8.9686 5.2421 90 106.302 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)
CaM2      0  .3003    .25 .60  .0093  .0108  .0080  .0079       0  .0005       0
CoM2      0  .2650    .25 .40  .0174  .0125   .028  .0099       0      0       0
CoM1      0 .90634    .25     .00685  .0073  .0070  .0064       0 .00211       0
Si   .29023 .09144 .23706     .00626  .0062  .0061  .0073 -.00083  .0032 -.00113
O1   .11863 .08856  .1477      .0081  .0070  .0098  .0075   .0009  .0021   .0002
O2    .3646  .2478  .3327      .0144  .0167  .0096  .0206  -.0058  .0112  -.0048
O3   .35143  .0223  .9972      .0100  .0064  .0170  .0073       0  .0030  -.0033
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CaCoSi2O6
 
Mantovani L, Tribaudino M, Mezzadri F, Calestani G, Bromiley G
 
American Mineralogist 98 (2013) 1241-1252
The structure of (Ca,Co)CoSi2O6 pyroxenes and the Ca-M2+
substitution in (Ca,M2+)M2+Si2O6 pyroxenes (M2+=Co,Fe,Mg)
Sample: Ca0.4Co0.6
Locality: synthetic
_database_code_amcsd 0019913
9.747 8.982 5.249 90 107.46 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)
CaM2      0  .2966  .2500 .40  .0118  .0136   .009  .0108   .000 -.0001   .000
CoM2      0  .2580  .2500 .60  .0144  .0141  .0122  .0149   .000  .0013   .000
CoM1      0 .90516  .2500     .00975  .0107  .0083  .0105   .000 .00360   .000
Si   .29396 .08997 .24760     .00976  .0102  .0071  .0128 -.0013  .0047 -.0011
O1    .1203 .08864  .1501      .0105  .0111  .0097  .0109  .0009  .0036  .0001
O2    .3699  .2457  .3474      .0186  .0215  .0112  .0290 -.0074  .0167 -.0080
O3   .35286  .0231 1.0067      .0200  .0102  .0290  .0202  .0011  .0036 -.0117
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Hedenbergite
Download hom/hedenbergite.pdf
Heuer M, Huber A L, Bromiley G D, Fehr K T, Bente K
 
Physics and Chemistry of Minerals 32 (2005) 552-563
Characterization of synthetic hedenbergite (CaFeSi2O6)-petedunnite (CaZnSi2O6)
solid solution series by X-ray single crystal diffraction
Sample: hd10hk1a
_database_code_amcsd 0008998
9.8672 9.0469 5.2584 90 104.794 90 C2/c
atom      x      y      z U(1,1) U(2,2) U(3,3)  U(1,2) U(1,3)  U(2,3)
CaM2      0 .30034    .25 .01223 .01026 .00927       0 .00011       0
FeM1      0 .90742    .25 .00847 .00832 .00774       0 .00122       0
Si   .28782 .09250 .23271 .00685 .00779 .00650 -.00032 .00137 -.00033
O1   .11941 .09020 .15227 .00705 .01168 .00877  .00003 .00115  .00003
O2   .36288 .24625 .32396 .01347 .00860 .01159 -.00281 .00259 -.00104
O3   .35027 .01981 .99298 .00967 .01276 .00794 -.00055 .00247 -.00260
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Hedenbergite
Download hom/hedenbergite.pdf
Heuer M, Huber A L, Bromiley G D, Fehr K T, Bente K
 
Physics and Chemistry of Minerals 32 (2005) 552-563
Characterization of synthetic hedenbergite (CaFeSi2O6)-petedunnite (CaZnSi2O6)
solid solution series by X-ray single crystal diffraction
Sample: hd8b41a
_database_code_amcsd 0008999
9.8605 9.0304 5.2690 90 105.138 90 C2/c
atom      x      y      z    occ U(1,1) U(2,2) U(3,3)  U(1,2) U(1,3)  U(2,3)
CaM2      0 .30041    .25        .01256 .00984 .00939       0 .00040       0
ZnM1      0 .90678    .25 .21074 .00829 .00837 .00765       0 .00148       0
FeM1      0 .90678    .25 .78926 .00829 .00837 .00765       0 .00148       0
Si   .28740 .09254 .23154        .00657 .00760 .00657 -.00015 .00162 -.00036
O1   .11852 .08959 .14970        .00735 .01107 .00897  .00040 .00174  .00039
O2   .36186 .24688 .32321        .01315 .00954 .01101 -.00279 .00283 -.00104
O3   .35024 .01947 .99333        .00877 .01272 .00868 -.00057 .00221 -.00315
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Hedenbergite
Download hom/hedenbergite.pdf
Heuer M, Huber A L, Bromiley G D, Fehr K T, Bente K
 
Physics and Chemistry of Minerals 32 (2005) 552-563
Characterization of synthetic hedenbergite (CaFeSi2O6)-petedunnite (CaZnSi2O6)
solid solution series by X-ray single crystal diffraction
Sample: hd7gb21
_database_code_amcsd 0009000
9.8502 9.0294 5.2584 90 105.052 90 C2/c
atom      x      y      z    occ U(1,1) U(2,2) U(3,3)  U(1,2) U(1,3)  U(2,3)
CaM2      0 .30011    .25        .01081 .00853 .00734       0 .00030       0
ZnM1      0 .90676    .25 .16518 .00639 .00583 .00560       0 .00091       0
FeM1      0 .90676    .25 .83482 .00639 .00583 .00560       0 .00091       0
Si   .28753 .09231 .23216        .00491 .00557 .00458 -.00008 .00112 -.00025
O1   .11884 .08931 .15016        .00525 .00945 .00728  .00004 .00105 -.00025
O2   .36196 .24713 .32272        .01248 .00605 .00941 -.00279 .00220 -.00102
O3   .34997 .01949 .99382        .00723 .01045 .00649 -.00076 .00271 -.00356
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Hedenbergite
Download hom/hedenbergite.pdf
Heuer M, Huber A L, Bromiley G D, Fehr K T, Bente K
 
Physics and Chemistry of Minerals 32 (2005) 552-563
Characterization of synthetic hedenbergite (CaFeSi2O6)-petedunnite (CaZnSi2O6)
solid solution series by X-ray single crystal diffraction
Sample: hd4gb31
_database_code_amcsd 0009001
9.8447 9.0175 5.2614 90 105.342 90 C2/c
atom      x      y      z    occ U(1,1) U(2,2) U(3,3)  U(1,2) U(1,3)  U(2,3)
CaM2      0 .30028    .25        .01205 .00861 .00856       0 .00059       0
ZnM1      0 .90626    .25 .49610 .00813 .00739 .00706       0 .00185       0
FeM1      0 .90626    .25 .50380 .00813 .00739 .00706       0 .00185       0
Si   .28698 .09254 .23096        .00656 .00648 .00619  .00009 .00202 -.00020
O1   .11790 .08924 .14787        .00669 .00933 .00838 -.00003 .00173  .00045
O2   .36135 .24721 .32224        .01223 .00699 .01064 -.00297 .00273 -.00072
O3   .35023 .01935 .99344        .00865 .01046 .00805 -.00060 .00340 -.00263
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Hedenbergite
Download hom/hedenbergite.pdf
Heuer M, Huber A L, Bromiley G D, Fehr K T, Bente K
 
Physics and Chemistry of Minerals 32 (2005) 552-563
Characterization of synthetic hedenbergite (CaFeSi2O6)-petedunnite (CaZnSi2O6)
solid solution series by X-ray single crystal diffraction
Sample: hd3gb31
_database_code_amcsd 0009002
9.8369 9.0043 5.2605 90 105.435 90 C2/c
atom      x      y      z    occ U(1,1) U(2,2) U(3,3)  U(1,2) U(1,3)  U(2,3)
CaM2      0 .30010    .25        .01122 .00797 .00753       0 .00041       0
ZnM1      0 .90608    .25 .58678 .00730 .00733 .00576       0 .00151       0
FeM1      0 .90608    .25 .41322 .00730 .00733 .00576       0 .00151       0
Si   .28691 .09250 .23055        .00538 .00571 .00495  .00023 .00159  .00012
O1   .11724 .08901 .14690        .00572 .00965 .00709  .00013 .00170  .00054
O2   .36128 .24775 .32200        .01158 .00780 .00866 -.00230 .00245 -.00102
O3   .35015 .01897 .99320        .00789 .01024 .00663 -.00008 .00306 -.00253
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Petedunnite
Download hom/petedunnite.pdf
Heuer M, Huber A L, Bromiley G D, Fehr K T, Bente K
 
Physics and Chemistry of Minerals 32 (2005) 552-563
Characterization of synthetic hedenbergite (CaFeSi2O6)-petedunnite (CaZnSi2O6)
solid solution series by X-ray single crystal diffraction
Sample: pd9_1b
_database_code_amcsd 0009003
9.8243 8.9939 5.2608 90 105.794 90 C2/c
atom      x      y      z U(1,1) U(2,2) U(3,3)  U(1,2)  U(1,3)  U(2,3)
CaM2      0 .30002    .25 .01122 .00946 .00867       0 -.00002       0
ZnM1      0 .90578    .25 .00806 .00874 .00762       0  .00132       0
Si   .28641 .09253 .22926 .00549 .00702 .00656 -.00003  .00125 -.00019
O1   .11631 .08909 .14432 .00532 .00993 .00717  .00041  .00029  .00105
O2   .36023 .24824 .32158 .01013 .00828 .01002 -.00251  .00135 -.00069
O3   .34991 .01895 .99359 .00762 .01077 .00798 -.00052  .00173 -.00215
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Total number of retrieved datasets: 14
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