American Mineralogist Crystal Structure Database

7 matching records for this search.

Agrinierite
Download hom/agrinierite.pdf
Cahill C L, Burns P C
Download am/vol85/AM85_1294.pdf
American Mineralogist 85 (2000) 1294-1297
The structure of agrinierite: a Sr-containing uranyl oxide hydrate mineral
_database_code_amcsd 0002511
14.094 14.127 24.106 90 90 90 F2mm
atom     x     y     z occ Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
U1   .3723 .2336    .5     .015   .013   .017   .014   .000      0      0
U2   .5803 .2710 .5903     .014   .008   .014   .019   .001  -.001   .002
U3   .6160   .25   .75     .014   .011   .015   .017      0      0   .004
U4   .3279 .2402 .3399     .014   .008   .015   .017   .001   .002  -.003
Sr1  .6753     0 .6584 .35 .026
Ca1  .6753     0 .6584 .65 .026
K2   .4930    .5    .5     .039   .061   .043   .011      0      0      0
K3   .6541    .5 .6699     .041   .048   .021   .054      0   .009      0
K4   .5629     0    .5     .027   .018   .042   .022      0      0      0
O1   .2994 .3629 .3508     .007
O2   .5579 .3972 .5847     .017
OH4  .7434 .3036 .5646     .023
O5   .5420 .2640    .5     .027
O6   .4300 .2429 .4128     .025
O7   .6700 .2025 .8338     .012
OH8  .4817 .2908 .3095     .021
O9   .8980 .3900    .5     .013
O10  .6098 .1446 .5937     .019
O11  .2810   .25   .25     .012
O12  .3558 .1180 .3281     .022
O13  .6146 .1255 .7231     .020
O14  .3400 .3590    .5     .028
Wat1 .4650    .5 .6860     .050
Wat2 .2950    .5 .7400     .026
Wat3 .2390    .5 .5628     .021
Wat4 .5020     0 .6420     .038
Wat5 .7760    .5 .5750     .038
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Phase-X
 
Mancini F, Harlow G E, Cahill C L
Download am/vol87/AM87_302.pdf
American Mineralogist 87 (2002) 302-306
The crystal structure and cation ordering of phase-X -
(K1-x-n)2(Mg1-n[Al,Cr]n)2Si2O7H2x: A potential K- and H-bearing
phase in the mantle
_database_code_amcsd 0002757
5.028 5.028 13.216 90 90 120 P6_3cm
atom      x     y      z occ U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
Si1       0     0  .0127      .0102  .0102  .0065  .0051      0      0
Si2       0     0  .2602      .0069  .0069  .0001 .00345      0      0
MgM    -1/3   1/3  .1377 .92  .0080  .0080  .0137  .0040      0      0
AlM    -1/3   1/3  .1377 .03  .0080  .0080  .0137  .0040      0      0
CrM    -1/3   1/3  .1377 .01  .0080  .0080  .0137  .0040      0      0
K     .3532 .6453  .3875      .0153  .0239  .0082 -.0030  .0026 -.0001
O1    .3124     0  .2284      .0051  .0035  .0052 .00175  .0005      0
O2        0     0 -.1110      .0201  .0201  .0084 .01005      0      0
O3   -.3106     0  .0493      .0153  .0201  .0190 .01005 -.0004      0
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Woodruffite
Download hom/woodruffite.pdf
Post J E, Heaney P J, Cahill C L, Finger L W
Download am/vol88/AM88_1697.pdf
American Mineralogist 88 (2003) 1697-1702
Woodruffite: A new Mn oxide structure with 3x4 tunnels
Sample: at T = 100 K
_database_code_amcsd 0003182
24.765 2.8473 9.559 90 93.77 90 C2/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)
Mn1   .1998      0  .0142      .006   .001   .000   .012      0   .002      0
Mn2   .0920     .5  .0059      .003   .005   .000   .004      0  -.001      0
Mn3   .0094      0  .2356 .940 .004   .004   .000   .008      0   .002      0
Mn4       0     .5     .5      .012   .016   .007   .014      0   .004      0
Zn1   .3026 -.6439  .4823 .330 .066   .017   .171   .017   .004   .012   .006
Zn2       0      0      0 .085 .00
O1    .0645      0  .1117      .004
O2    .2727      0  .0993      .005   .005   .000   .013      0   .003      0
O3    .1766     .5  .1236      .009   .010   .000   .020      0   .008      0
O4    .0288     .5 -.1502      .008   .006   .001   .018      0   .003      0
O5    .0454     .5  .3497      .010   .016   .007   .009      0  -.003      0
O6    .1300      0 -.0820      .004
O7   -.0365      0  .3990      .013   .019   .014   .009      0   .001      0
Wat1  .2388      0  .6170  .24 .086
Wat2  .3454      0  .6155 .840 .048
Wat3  .2619      0  .3867  .64 .075
Wat4  .3622 -.6850  .3499  .48 .063
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Zoltaiite
 
Bartholomew P R, Mancini F, Cahill C L, Harlow G E, Bernhardt H J
Download am/vol90/AM90_1655.pdf
American Mineralogist 90 (2005) 1655-1660
Zoltaiite, a new barium-vanadium nesosubsilicate mineral from British Columbia:
Description and crystal structure
Sample: Wigwam Pb-Zn deposit, southeast of Revelstoke, British Columbia, Canada
_database_code_amcsd 0003940
7.601 7.601 9.219 90 90 120 P-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)
Ba        0     0    .5      .0093  .0098  .0098  .0084  .0049      0      0
V3+1  .2070 .9557 .1377 .915 .0065  .0066  .0055  .0068  .0026  .0005  .0003
Fe3+1 .2070 .9557 .1377  .06 .0065  .0066  .0055  .0068  .0026  .0005  .0003
Fe2+1 .2070 .9557 .1377  .02 .0065  .0066  .0055  .0068  .0026  .0005  .0003
Mg1   .2070 .9557 .1377 .005 .0065  .0066  .0055  .0068  .0026  .0005  .0003
V3+2  .0869 .4589 .6355 .928 .0072  .0079  .0064  .0072  .0034  .0001  .0002
Cr2   .0869 .4589 .6355 .056 .0072  .0079  .0064  .0072  .0034  .0001  .0002
Al2   .0869 .4589 .6355 .003 .0072  .0079  .0064  .0072  .0034  .0001  .0002
V4+3    1/3   2/3 .3578 .345 .0082  .0081  .0081  .0085  .0040      0      0
Ti4+3   1/3   2/3 .3578 .655 .0082  .0081  .0081  .0085  .0040      0      0
Si      1/3   2/3 .9409      .0067  .0079  .0079  .0042  .0039      0      0
O1    .1777 .7455 .9908      .0073  .0074  .0071  .0087  .0045  .0008 -.0010
O2    .2957 .4474 .5043      .0092  .0097  .0073  .0084  .0025  .0002  .0006
O3      2/3   1/3 .2403      .0077  .0087  .0087  .0056  .0043      0      0
O4    .0385 .2255 .7511      .0076  .0087  .0095  .0063  .0058 -.0014 -.0008
O5    .0952 .4839 .2593      .0080  .0085  .0083  .0074  .0042 -.0006 -.0037
O6        0     0     0      .0066  .0047  .0047  .0105  .0023      0      0
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Braitschite-(Ce)
Download hom/braitschitece.pdf
Rowland C E, Cahill C L, Post J E
 
American Mineralogist 96 (2011) 197-201
The structure of braitschite, a calcium rare earth borate
Locality: Cane Creek mine near Moab, Utah, USA
_database_code_amcsd 0017877
12.1506 12.1506 7.3678 90 90 120 P6/m
atom     x     y      z  occ Uiso
Ca1  .3147 .3124      0  .86 .011
Na1  .3147 .3124      0  .14 .011
Ca2      0     0     .5      .054
Ce      .5    .5     .5 .370 .013
Y       .5    .5     .5 .072 .013
La      .5    .5     .5 .221 .013
Pr      .5    .5     .5 .048 .013
Nd      .5    .5     .5 .178 .013
Sm      .5    .5     .5 .048 .013
Eu      .5    .5     .5 .019 .013
Gd      .5    .5     .5 .014 .013
Tb      .5    .5     .5 .005 .013
Dy      .5    .5     .5 .014 .013
Ho      .5    .5     .5 .005 .013
Er      .5    .5     .5 .005 .013
B1   .1877 .4115  .3205      .015
B2   .3894 .5808  .1757      .015
O1   .3256 .4818  .3134  .95 .016
OH1  .3256 .4818  .3134  .05 .016
O2   .3690 .5215      0      .015
O3     1/3   2/3  .1848      .013
O4   .5239 .6539  .2199      .017
O5   .1340 .3831     .5      .020
OH6  .1418 .2877  .2110      .024
Wat      0     0      0      .057
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Mitryaevaite
Download hom/mitryaevaite.pdf
Cahill C L, Krivovichev S V, Burns P C, Bekenova G K, Shabanova T A
Download cm/vol39/CM39_179.pdf
The Canadian Mineralogist 39 (2001) 179-186
The crystal structure of mitryaevaite, Al5(PO4)2[(P,S)O3(OH,O)]2F2(OH)2(H2O)8*6.48H2O,
determined from a microcrystal using synchrotron radiation
_database_code_amcsd 0005711
6.918 10.127 10.296 77.036 73.989 76.272 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)
Al1    .0218  .3840  .2142            .0005  .0008  .0018  .0000 -.0005  .0000
Al2        0      0      0            .0001  .0008  .0018  .0001 -.0004 -.0001
Al3    .4982  .8020 -.0738            .0002  .0009  .0020  .0000 -.0003 -.0001
P1     .1243  .0573  .2564            .0006  .0008  .0016  .0000 -.0004  .0000
P2     .1069  .6704  .0400            .0002  .0007  .0017  .0000 -.0004  .0000
O1    -.0034  .1999  .2799            .0009  .0009  .0024  .0001 -.0001 -.0001
O2     .3454  .0664  .1784            .0002  .0012  .0023 -.0003 -.0001  .0000
O3     .0258 -.0150  .1817            .0011  .0017  .0022 -.0006 -.0007 -.0002
OH4    .1316 -.0337  .3988            .0015  .0018  .0016  .0001 -.0004  .0005
O5    -.1234  .3940  .0844            .0008  .0014  .0019 -.0001 -.0004 -.0004
O6     .0238  .5749  .1723            .0007  .0010  .0017 -.0003 -.0002  .0001
O7    -.0347  .8131  .0391            .0001  .0009  .0026 -.0001 -.0005 -.0002
O8     .3250  .6843  .0387            .0002  .0013  .0022 -.0001 -.0006  .0001
OH9    .2793  .3420  .0948            .0002  .0012  .0022  .0000  .0001  .0000
F      .2780  .9466 -.0573            .0003  .0011  .0029  .0000 -.0003 -.0001
Wat10  .5552  .8235  .0932            .0012  .0014  .0021 -.0001 -.0005 -.0003
Wat11 -.2358  .4312  .3462            .0010  .0017  .0023  .0000  .0001 -.0001
Wat12  .1615  .3754  .3604            .0021  .0026  .0026 -.0008 -.0013  .0000
Wat13  .4266  .7855 -.2399            .0013  .0026  .0025 -.0006 -.0006 -.0005
Wat14  .1449  .2532  .6258            .0037  .0034  .0026 -.0011  .0003 -.0006
Wat15 -.5917  .5645  .2907            .0027  .0034  .0037 -.0008 -.0017  .0006
Wat16  .4210 -.2521  .4478            .0035  .0031  .0049  .0008  .0007  .0014
Wat17     .5      0     .5 .48        .0140  .0093  .0180 -.0005 -.0120 -.0033
H1    -.5920  .6340  .3210     .0017
H2     .4820  .8930  .1350     .0035
H3     .1420  .3190  .6850     .0021
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Ca[(UO2)4O3(OH)4](H2O)2
 
Glatz R E, Li Y, Hughes K-A, Cahill C L, Burns P C
Download cm/vol40/CM40_217.pdf
The Canadian Mineralogist 40 (2002) 217-224
Synthesis and structure of a new Ca uranyl oxide hydrate,
Ca[(UO2)4O3(OH)4](H2O)2, and its relationship to becquerelite
_database_code_amcsd 0005768
8.0556 8.4212 10.958 78.878 87.922 72.277 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)
U(1)   .44695  .40453 .85968 .0125  .0137  .0103  .0131 -.0034 -.0001 -.0016
U(2)   .46623 -.05465 .84821 .0118  .0128  .0108  .0120 -.0040  .0003 -.0019
U(3)   .16021  .30513 .57354 .0137  .0141  .0145  .0130 -.0058  .0005 -.0016
U(4)   .17971 -.19134 .57226 .0128  .0143  .0103  .0139 -.0038  .0005 -.0024
Ca(1)  -.0729   .0618  .8156 .0260   .015   .016   .048  -.005   .004  -.009
O(1)     .083    .584  .5531  .019   .030   .010   .018  -.011   .000  -.001
O(2)     .420    .157  .9551  .017   .027   .011   .011  -.005  -.003  -.001
O(3)     .032    .289  .7168  .019   .019   .026   .011  -.007   .004   .001
O(4)     .689   -.061  .8039  .018   .017   .017   .017  -.006   .000   .000
O(5)     .078    .096   .536  .029   .022   .012   .052  -.002  -.010  -.005
O(6)     .243   -.048  .8834  .021   .021   .013   .030  -.008  -.003  -.002
O(7)     .292   -.197  .4251  .020   .032   .023   .009  -.013   .006  -.005
O(8)     .680    .301  .8412  .019   .017   .015   .021  -.001  -.004  -.002
O(9)     .061   -.177  .7201  .023   .028   .023   .022  -.012   .011  -.009
O(10)    .222    .505  .8825  .024   .024   .017   .026  -.001   .003  -.002
O(11)    .309    .304  .4440  .026   .009   .039   .025  -.004   .001  -.002
OH(1)    .535   .6332  .9090  .014   .024   .008   .010  -.007   .000   .002
OH(2)    .405   .2309  .7105  .014   .018   .014   .012  -.010  -.010  -.001
OH(3)    .416   .5744  .6674  .018   .015   .012   .018   .001   .001   .009
OH(4)    .395   -.078  .6497  .025   .026   .032   .020  -.011   .004  -.010
Wat(1)  -.019   -.186  .9958  .027   .025   .039   .021  -.013   .002  -.009
Wat(2)   .854   -.427   .828  .031   .027   .030   .036  -.006   .005  -.009
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Total number of retrieved datasets: 7
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