American Mineralogist Crystal Structure Database

5 matching records for this search.

Fassaite
 
Dowty E, Clark J R
Download am/vol58/AM58_230.pdf
American Mineralogist 58 (1973) 230-242
Crystal structure refinement and optical properties of a Ti3+ fassaite from the
Allende Meteorite
_database_code_amcsd 0000310
9.80 8.85 5.36 90 105.62 90 C2/c
atom     x     y      z  occ B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3)
Al   .2882 .0934  .2260 .365 .00126 .00136  .0048 .00003  .0010 -.0002
Si   .2882 .0934  .2260 .635 .00126 .00136  .0048  .0000  .0010 -.0002
O1   .1119 .0872  .1352       .0022  .0023  .0047  .0001  .0016 -.0002
O2   .3634 .2569  .3214       .0032  .0025  .0063  .0003  .0016  .0002
O3   .3524 .0198 -.0105       .0016  .0025  .0062  .0003  .0009 -.0007
Mg1      0 .9067    .25  .39 .00160  .0020  .0063      0  .0008      0
Ti1      0 .9067    .25  .48 .00160  .0020  .0063      0  .0008      0
Al1      0 .9067    .25  .13 .00160  .0020  .0063      0  .0008      0
Ca2      0 .3078    .25      .00263 .00204  .0061      0  .0005      0
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Joaquinite-(Ce)
Download hom/joaquinitece.pdf
Dowty E
Download am/vol60/AM60_872.pdf
American Mineralogist 60 (1975) 872-878
Crystal structure of joaquinite
_database_code_amcsd 0000469
10.516 9.686 11.833 90 109.67 90 C2
atom     x     y     z occ Biso B(1,1) B(2,2)  B(3,3) B(1,2) B(1,3)  B(2,3)
Ba   .2366     0 .0058           .0027  .0025  .00135  .0006 .00022 -.00021
Ce   .1667 .7467 .4518           .0020  .0061  .00060  .0003 .00004  -.0008
Ti   .0490 .7369 .1276           .0012  .0010  .00030  .0000  .0000   .0001
Fe1      0 .3694    .5 .79       .0021  .0016  .00070      0  .0002       0
Na1      0 .3694    .5 .21       .0021  .0016  .00070      0  .0002       0
Fe2      0 .0540    .5 .25       .0074  .0315  .00730      0  .0044       0
Na2      0 .0540    .5 .75       .0074  .0315  .00730      0  .0044       0
Si1  .3773 .7343 .2426           .0017  .0018  .00100  .0001  .0001   .0002
Si2  .3085 .2674 .2432           .0026  .0032  .00100 -.0007  .0005  -.0009
Si3  .1206 .0375 .2917           .0029  .0022  .00070  .0000  .0004   .0000
Si4  .0929 .4365 .2709           .0026  .0007  .00140  .0000  .0004   .0000
O1       0 .8670     0       .6
O2       0 .6060     0       .8
O3   .1160 .8810 .2510      1.2
O4   .1880 .3850 .1910       .9
O5   .2260 .1150 .2370      1.3
O6   .2330 .7150 .1330       .7
O7   .4720 .6050 .2290      1.6
O8   .0860 .6040 .2680      1.0
O9   .3710 .7370  .375      1.0
O10  .4120 .3030 .3720      1.5
O11  .1440 .3680 .4030      1.4
O12  .1730 .0440 .4430      1.7
O13  .3670 .2540 .1330       .8
O14  .4390 .8800 .2030      1.7
OH       0  .576    .5      5.0
Wat      0  .199     0      2.6
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Boracite
Download hom/boracite.pdf
Dowty E, Clark J R
Download zk/vol138/ZK138_64.pdf
Zeitschrift fur Kristallographie 138 (1973) 64-99
Crystal-structure refinements for orthorhombic boracite,
Mg3B7O13Cl, and a trigonal, iron-rich analogue
Locality: Solvayshall, Roschwitz, Germany
Note: [.25 .25 0] added to all atoms to move origin to screw axis
_database_code_amcsd 0010744
8.5496 8.5496 12.0910 90 90 90 Pca2_1
atom     x     y     z Biso B(1,1) B(2,2) B(3,3)  B(1,2)  B(1,3)  B(2,3)
Mg1  .2417 .7488 .4770  .59  .0015  .0013  .0016 -.00005  .00006  -.0002
Mg2  .4851 .9704 .2537  .62  .0023  .0021  .0010   .0009  .00003  -.0002
Mg3  .4850 .5284 .2514  .59  .0024  .0021  .0008  -.0009   .0002  -.0001
B11  .4982 .9983 .5018  .26  .0012  .0007  .0004   .0004  -.0004  -.0003
B12  .2560 .2487 .2488  .43  .0012  .0012  .0010  -.0003  -.0004   .0003
B13  .4981 .5023 .5016  .46  .0017  .0013  .0011   .0000   .0001   .0002
B21  .2523 .4037 .4202  .46  .0011  .0007  .0015   .0002   .0001   .0007
B22  .2535 .0964 .4224  .50  .0022  .0013  .0000   .0000  -.0003   .0005
B23  .4053 .2499 .5735  .50  .0014  .0013  .0002   .0007   .0001  -.0005
B3   .5472 .7500 .6012  .51  .0021  .0012  .0010   .0001  -.0005   .0001
O1   .2673 .2493 .4914  .40  .0015  .0008  .0009   .0004  -.0003  -.0002
O21  .3324 .9718 .4794  .34  .0007  .0013  .0007  -.0002  -.0002  -.0002
O22  .4106 .4607 .4019  .39  .0015  .0018  .0004  -.0003   .0003   .0002
O23  .3289 .1253 .3156  .41  .0013  .0014  .0008   .0002   .0000   .0002
O24  .1643 .5201 .4813  .41  .0013  .0011  .0009  -.0001  -.0001  -.0003
O25  .0896 .0572 .4059  .44  .0008  .0013  .0012  -.0004   .0000   .0001
O26  .1770 .3653 .3172  .50  .0017  .0015  .0010   .0005  -.0002  -.0002
O27  .3830 .3301 .1865  .38  .0018  .0014  .0004  -.0005   .0003  -.0003
O28  .5385 .9113 .6066  .52  .0019  .0006  .0014   .0003   .0000   .0002
O29  .5337 .1629 .5226  .29  .0017  .0008  .0002  -.0001   .0001  -.0003
O210 .3609 .1743 .6764  .33  .0016  .0010  .0004   .0004   .0000   .0001
O211 .4504 .4097 .5965  .35  .0016  .0011  .0005  -.0001  -.0001   .0000
O212 .4575 .6706 .5261  .45  .0017  .0010  .0009   .0000  -.0004  -.0001
Cl   .2741 .7494 .2618  .92  .0035  .0028  .0016  .00006  .00008 -.00006
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Congolite
Download hom/congolite.pdf
Dowty E, Clark J R
Download zk/vol138/ZK138_64.pdf
Zeitschrift fur Kristallographie 138 (1973) 64-99
Crystal-structure refinements for orthorhombic boracite,
Mg3B7O13Cl, and a trigonal, iron-rich analogue
Locality: Bischofferode, Thuringen, Germany
_database_code_amcsd 0010745
8.612 8.612 21.0650 90 90 120 R3c
atom     x     y      z occ Biso B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3)
Fe   .1480 .2971   .327  .8  .74  .0034  .0038 .00038  .0019  .0001  .0003
Mg   .1480 .2971   .327  .2  .74  .0034  .0038 .00038  .0019  .0001  .0003
B11   .162 -.169  .0828      .59  .0024  .0057  .0002  .0032 -.0003 -.0004
B2    .099 -.105 -.0286      .78  .0011  .0043  .0002  .0006 -.0006 -.0009
B3       0     0   .102      .96  .0028  .0028  .0009  .0014      0      0
O1       0     0 -.0126      .70  .0023  .0023  .0006  .0011      0      0
O21  -.160 -.001  .1056      .59  .0018  .0024  .0004  .0009 -.0002 -.0002
O22   .289 0.261 -.0353      .64  .0024  .0035  .0003  .0014 -.0001 -.0003
O23   .199 -.022 -.0869      .67  .0025  .0030  .0001 -.0005 -.0001 -.0001
O24  -.306 -.226  .0204      .66  .0049  .0012  .0003  .0011  .0001  .0003
Cl       0     0  .2654     1.16  .0050   .005  .0007  .0025      0      0
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Merrillite
 
Dowty E
 
Earth and Planetary Science Letters 35 (1977) 347-351
Phosphate in Angra Dos Reis: Structure and composition of the Ca3(PO4)2 minerals
Locality: Angra Dos Reis meteorite
_database_code_amcsd 0018313
10.362 10.362 37.106 90 90 120 R3c
atom         x     y     z occ Biso
Mg           0     0     0 .78  .49
Fe           0     0     0 .22  .49
Ca(IB)   .2700 .1241 .1753     1.20
Ca(IIA)      0     0 .3141 .45  1.5
Ca(IIB1) .2725 .1308 .0681      .60
Ca(IIB2) .1261 .2830 .4359      .65
P(A)         0     0 .2348      .77
P(B1)    .3125 .1744 .3658      .66
P(B2)    .1821 .3222 .1358      .53
O(IA)        0     0 .1935      1.7
O(IB1)   .2612 .1788 .3268     1.74
O(IB2)   .1517 .2886 .1764     1.11
O(IIA)   .1422 .1381 .2484     1.71
O(IIB1)  .2417 .0145 .3798     1.52
O(IIB2)  .2887 .2686 .1237     1.00
O(IIB3)  .2764 .2772 .3885      .95
O(IIB4)  .0322 .2453 .1161     1.29
O(IIB5)  .0920 .1798 .0353     1.11
O(IIB6)  .1761 .0994 .4622      .77
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Total number of retrieved datasets: 5
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