American Mineralogist Crystal Structure Database

8 matching records for this search.

Chevkinite-(Nd)
 
Calvo C, Faggiani R
Download am/vol59/AM59_1277.pdf
American Mineralogist 59 (1974) 1277-1285
A re-investigation of the crystal structures of chevkinite and perrierite
Coordinates to O8 revised by Dr. Zhuming Yang, December 2001
Locality: natural, but location not given
_database_code_amcsd 0000433
13.328 5.727 10.971 90 100.91 90 P2_1/a
atom      x       y      z  occ  Uiso
Nd1  .35442  .02260 .23312      .0095
Nd2  .07127 -.03662 .24017      .0094
Si1   .2015   .4972  .2306      .0069
Si2   .3596   .5019  .0470      .0076
Mg        0      .5      0      .0078
Ti1   .2434   .2466     .5 .680 .0082
Mg1   .2434   .2466     .5 .320 .0082
Ti2a      0      .5     .5 .807 .0111
Mg2a      0      .5     .5 .193 .0111
Ti2b     .5      .5     .5 .834 .0093
Mg2b     .5      .5     .5 .166 .0093
O1    .2393  -.2098  .3133      .0075
O11   .2170   .2527  .3130      .0081
O2   -.0247  -.2527  .3742      .0085
O21  -.0214   .2448  .3736      .0093
O3    .4131  -.2493  .0946      .0093
O31   .4437   .2947  .0931      .0107
O4    .1457  -.0104  .4757      .0106
O5    .1511   .5044  .5099      .0105
O6    .0866   .5469  .1686      .0113
O7    .2741   .4477  .1307      .0151
O8    .3132   .4892 -.0985      .0074
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Chevkinite-(Nd)
 
Calvo C, Faggiani R
Download am/vol59/AM59_1277.pdf
American Mineralogist 59 (1974) 1277-1285
A re-investigation of the crystal structures of chevkinite and perrierite
Locality: natural, but location not given
_database_code_amcsd 0000434
13.325 5.706 10.998 90 100.82 90 P2_1/a
atom      x       y      z occ  Uiso
Nd1  .35651  .01889 .23426     .0099
Nd2  .06955 -.03317 .24116     .0089
Si1   .2008   .4974  .2298     .0053
Si2   .3584   .4993  .0464     .0063
Co        0      .5      0     .0093
Ti1   .2447   .2456  .5003 .68 .0106
Co1   .2447   .2456  .5003 .32 .0106
Ti2a      0      .5     .5 .82 .0119
Co2a      0      .5     .5 .18 .0119
Ti2b     .5      .5     .5 .82 .0129
Co2b     .5      .5     .5 .18 .0129
O1    .2384  -.2725  .3137      .007
O11   .2183   .2595  .3126      .007
O21  -.0254   .2515  .3721      .008
O2   -.0241  -.2575  .3697      .012
O3    .4134  -.2550  .0957      .012
O31   .4402   .2880  .0954      .013
O5    .1516   .4959  .5092      .008
O4    .1450  -.0121  .4752      .007
O6    .0833   .5434  .1737      .010
O7    .2705   .4515  .1247      .013
O8    .3149  -.0097 -.0992      .011
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Perrierite-(La)
 
Calvo C, Faggiani R
Download am/vol59/AM59_1277.pdf
American Mineralogist 59 (1974) 1277-1285
A re-investigation of the crystal structures of chevkinite and perrierite
Locality: synthetic
_database_code_amcsd 0000435
13.818 5.677 11.787 90 113.85 90 P2_1/a
atom       x      y      z  occ  Uiso
La1   .23756  .0198 .26687      .0078
La2   .04897  .0265 .74320      .0087
Si1    .4123 -.0001  .7322      .0057
Si2    .1624  .0027  .5489      .0069
Mg         0     .5     .5      .0047
Ti1   -.0039  .2385  .0004 .616 .0105
Mg1   -.0039  .2385  .0004 .384 .0105
Ti2    .2749  .0071   .017 .884 .0068
Mg2    .2749  .0071   .017 .116 .0068
O1     .0794 -.2597  .1864      .0091
O11    .0652  .2556  .1858      .0103
O2     .2899  .2606  .1229      .0128
O21    .2875 -.2401  .1225      .0105
O3     .3736 -.2511  .4058      .0123
O31    .3920  .2862  .4066      .0139
O4     .0957  .0077  .9894      .0114
O5     .4067 -.0041  .0089      .0110
O6     .4932  .0328  .6667      .0150
O7     .2884 -.0337  .6366      .0176
O8     .1384 -.0036  .4042      .0115
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Co2V2O7
 
Sauerbrei E E, Faggiani R, Calvo C
Download http://scripts.iucr.org/cgi-bin/openurl?genre=article&issn=0108-7681&volume=30&spage=2907
Acta Crystallographica B30 (1974) 2907-2909
Cobalt vanadate, Co2V2O7, and nickel vanadate, Ni2V2O7
_database_code_amcsd 0009523
6.594 8.380 9.470 90 100.17 90 P2_1/c
atom     x     y      z U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
Co1  .1470 .1215 .46400  .0059  .0072  .0090  .0000  .0014 -.0011
Co2  .3077 .3784 .68073  .0061  .0071  .0085 -.0002  .0015 -.0001
V1   .3608 .7588 .53076  .0071  .0091  .0109 -.0007  .0023  .0001
V2   .1941 .0186 .81435  .0075  .0096  .0106 -.0001  .0023  .0004
O1   .6049 .1308  .1233  .0077  .0131  .0112  .0005  .0025  .0000
O2   .4291 .1277  .3972  .0069  .0124  .0138 -.0007  .0030  .0006
O3   .1709 .3702  .4602  .0124  .0124  .0110  .0139  .0021 -.0011
O4   .2552 .3603  .1840  .0102  .0103  .0130 -.0007  .0089  .0008
O5   .6794 .3730  .3489  .0158  .0119  .0144 -.0027  .0031  .0009
O6   .0275 .0820  .2467  .0092  .0143  .0124 -.0016  .0042 -.0005
O7   .8532 .3781  .0075  .0073  .0119  .0170 -.0005  .0031  .0002
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Ni2V2O7
 
Sauerbrei E E, Faggiani R, Calvo C
Download http://scripts.iucr.org/cgi-bin/openurl?genre=article&issn=0108-7681&volume=30&spage=2907
Acta Crystallographica B30 (1974) 2907-2909
Cobalt vanadate, Co2V2O7, and nickel vanadate, Ni2V2O7
Note: x-coordinate of O7 altered to reproduce reported bond lengths
_database_code_amcsd 0009524
6.515 8.303 9.350 90 99.86 90 P2_1/c
atom      x      y      z U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
Ni1  .14645 .12126 .46331  .0026 .00222 .00198 .00019 .00043 .00003
Ni2  .30510 .38681 .67944  .0025 .00224 .00198 .00000 .00041 .00004
V1   .36206 .76019 .53125  .0023  .0020 .00204 .00009 .00035 .00007
V2   .19456 .01854 .81303  .0024  .0021 .00176 .00010 .00028 .00001
O1    .6010  .1313  .1242  .0035  .0035  .0030  .0000  .0012  .0003
O2    .4271  .1249  .3940  .0032  .0037  .0029 -.0007  .0005  .0000
O3    .1689  .3694  .4608  .0057  .0027  .0028 -.0003  .0003  .0006
O4    .2571  .3600  .1808  .0050  .0031  .0024  .0003  .0006 -.0002
O5    .6820  .3726  .3486  .0069  .0031  .0033 -.0004  .0007  .0003
O6    .0280  .0849  .2497  .0044  .0038  .0027 -.0012  .0006 -.0001
O7    .8550  .3793  .0082  .0033  .0037  .0035 -.0003  .0007 -.0004
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Blossite
Download hom/blossite.pdf
Calvo C, Faggiani R
Download http://scripts.iucr.org/cgi-bin/openurl?genre=article&issn=0108-7681&volume=31&spage=603
Acta Crystallographica B31 (1975) 603-605
Alpha cupric divanadate
Locality: synthetic
_database_code_amcsd 0009530
20.645 8.383 6.442 90 90 90 Fdd2
atom      x      y     z Uiso
Cu   .16580 .36460   .75 .016
V    .19906  .4054 .2343 .005
O1    .2453  .5622 .2774 .021
O2    .1446  .4368 .0332 .010
O3    .1619  .3477 .4592 .013
O4      .25    .25 .1592 .028
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Descloizite
Download hom/descloizite.pdf
Hawthorne F C, Faggiani R
Download http://scripts.iucr.org/cgi-bin/openurl?genre=article&issn=0108-7681&volume=35&spage=717
Acta Crystallographica B35 (1979) 717-720
Refinement of the structure of descloizite
Note: anisoB's from ICSD
_database_code_amcsd 0009663
7.593 6.057 9.416 90 90 90 Pnma
atom     x     y     z Biso B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3)
Pb   .1288   .25 .1759 1.31  .0061  .0112  .0025      0  .0000      0
Zn      .5     0     0 1.21  .0072  .0052  .0034 -.0006 -.0002 -.0009
V    .8672   .75 .1882  .86  .0046  .0060  .0018      0 -.0006      0
O1   .8720 .5108 .2900  1.3  .0102  .0019  .0038  .0064 -.0024 -.0003
O2   .0430   .75 .0861  1.8  .0028  .0226  .0043      0 -.0001      0
O3   .6884   .75 .0692  1.1  .0030  .0139  .0014      0  .0008      0
OH   .6457   .25 .0650  1.6  .0098  .0131  .0021      0 -.0032      0
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TcC10H20D2N2S2OCl.D2O
 
Faggiani R, Lock C J L, Epps L A, Kramer A V, Brune H D
Download http://scripts.iucr.org/cgi-bin/openurl?genre=article&issn=0108-2701&volume=46&spage=2324
Acta Crystallographica C46 (1990) 2324-2327
{2,2'-dimethyl-1,1'-[(N,N'-2H2)-ethylenediamino]dipropane-
2-thiolato-N,N',S,S'}-oxotechnetium(V) chloride monodeuterate
_database_code_amcsd 0010230
6.160 26.727 10.319 90 96.89 90 P2_1/c
atom      x      y      z occ  Uiso
Tc1  .21843 .85955 .78361     .0276
Sl    .0516 .82603  .5984     .0427
S2    .1519 .78612  .8817     .0429
N1    .0727  .9272  .7042      .030
N2    .0955  .8902  .9509      .031
C1   -.0393  .8818  .4989      .036
C2   -.1073  .9202  .5934      .038
C3    .0070  .9615  .8082      .038
C4   -.0735  .9298  .9137      .035
C5    .0177  .8540  .0458      .043
C6    .1547  .8064  .0543      .039
C11  -.2392  .8657  .4041      .056
C12   .1429  .9005  .4228      .060
C61   .3868  .8159  .1745      .051
C62   .0493  .7566  .1283      .066
Cl1   .5673  .0015  .3536  .5  .071
Cl2   .4466  .9563  .0997  .5  .071
O1    .5673  .0015  .3536  .5  .052
O2    .4466  .9563  .0997  .5  .052
O3    .4836  .8654  .7794      .045
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Total number of retrieved datasets: 8
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