American Mineralogist Crystal Structure Database

8 matching records for this search.

Volborthite
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Ishikawa H, Yamaura J, Okamoto Y, Yoshida H, Nilsen G J, Hiroi Z
Download http://scripts.iucr.org/cgi-bin/openurl?genre=article&issn=0108-2701&volume=68&spage=41
Acta Crystallographica C68 (2012) i41-i44
A novel crystal polymorph of volborthite, Cu3V2O7(OH)2*2H2O
Note: this is a polymorph of volborthite
Locality: synthetic
_database_code_amcsd 0019133
10.6118 5.8708 14.4181 90 95.0290 90 C2/c
atom       x      y       z   Uiso U(1,1) U(2,2) U(3,3)  U(1,2) U(1,3)  U(2,3)
Cu1        0      0       0  .0092  .0076  .0091  .0111 -.00098  .0012 -.00276
Cu21     .25    .25       0 .00895  .0087  .0066  .0110 -.00067 -.0023 -.00043
Cu22     .25    .75       0  .0097  .0095  .0067  .0121  .00068 -.0037 -.00037
V    -.00334 .47640  .12693 .00689  .0073  .0082  .0050 -.00026 -.0004 -.00033
O1         0  .4518     .25  .0193   .022  .0276  .0086       0  .0018       0
O2     .3421  .4987  .05851  .0089  .0086  .0085  .0095  -.0007  .0004  -.0004
H2     .3499  .4984   .1267   .011
O4     .1583  .5054 -.07583  .0116  .0104  .0109  .0129   .0002 -.0021  -.0001
Wat5   .3238  .4842   .2392  .0445   .057   .061  .0148   .0009 -.0015   .0009
O31    .0697  .2436  .08605  .0131  .0118  .0138  .0135   .0009  .0002  -.0025
O32    .0757  .7067  .10121  .0140  .0134  .0138  .0142  -.0016 -.0015   .0008
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Volborthite
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Kashaev A A, Bakakin V V
 
Doklady Akademii Nauk SSSR 181 (1968) 967-969
Crystal structure of volborthite Cu3(OH)2V2O7*2H2O
_database_code_amcsd 0018666
10.60 5.86 7.21 90 95.08 90 C2/m
atom    x   y    z Biso
Cu1     0   0    0  1.4
Cu2   .25 .25    0  1.4
V    .496   0 .256  1.4
O1      0  .5   .5  1.4
O2   .081 .25 .178  1.4
O3   .345   0 .149  1.4
OH   .154   0 .848  1.4
Wat   .16   0  .45  1.4
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Volborthite
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Lafontaine M A, LeBail A, Ferey G
 
Journal of Solid State Chemistry 85 (1990) 220-227
Copper-containing minerals - I. Cu3V2O7(OH)2,2H2O: The synthetic homolog
of volborthite; crystal structure determination from X-ray and neutron data;
structural correlations
Note: neutron data on a synthetic sample
_database_code_amcsd 0013677
10.607 5.864 7.214 90 94.88 90 C2/m
atom     x     y     z Biso
Cu1      0     0     0 1.02
Cu2    .25   .25     0 1.02
V    .9959    .5 .2516  .55
O1       0    .5    .5  1.5
O2   .3428    .5 .1095  1.5
O3   .0756 .2635 .1864  1.5
O4   .1622    .5 .8381  1.5
Ow   .3223    .5 .4894  1.5
H1   .3501    .5 .2376  5.7
H2   .3536 .3714 .5639  5.7
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Volborthite
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Lafontaine M A, LeBail A, Ferey G
 
Journal of Solid State Chemistry 85 (1990) 220-227
Copper-containing minerals - I. Cu3V2O7(OH)2,2H2O: The synthetic homolog
of volborthite; crystal structure determination from X-ray and neutron data;
structural correlations
Note: X-ray data on a synthetic sample
_database_code_amcsd 0013678
10.606 5.874 7.213 90 94.90 90 C2/m
atom     x     y     z Biso
Cu1      0     0     0  .69
Cu2    .25   .25     0 1.81
V    .9959    .5 .2516  .55
O1       0    .5    .5 4.27
O2   .3424    .5 .1143 1.55
O3   .0682 .2721 .1846 1.82
O4   .1548    .5 .8464 2.02
Ow   .3261    .5 .4788 4.71
H    .3501    .5 .2376  5.7
H    .3536 .3714 .5639  5.7
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Volborthite
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Kashaev A A, Rozhdestvenskaya I V, Bannova I I, Sapozhnikov A N, Glebova O D
 
Journal of Structural Chemistry 49 (2008) 708-711
Balance, uniformity, and asymmetry of the structure of volborthite
Cu3(OH)2(V2O7)*2H2O
Locality: not given
_database_code_amcsd 0018692
10.646 5.867 14.432 90 95.19 90 Ia
atom      x     y      z  Uiso
Cu1       0 .7492      0 .0076
Cu2  .24954     0 .49886 .0063
Cu3  .24380 .4905 .50135 .0088
V1   .00232 .2738 .87181 .0061
V2   .49457 .7720 .12562 .0061
O1    .5705 .0098  .0878 .0087
O2   -.0678 .5021  .9140 .0140
O3    .3389 .7459  .5761 .0066
O4    .1558 .2439  .4252 .0133
O5    .0772 .4606  .0997 .0136
O6    .4262 .9532  .8983 .0114
O7    .5011 .7960  .2483 .0195
O-H1  .1585 .7517  .9391 .0098
O-H2  .3438 .2534  .0561 .0046
OW1   .3193 .2295  .7375  .032
OW2   .1688 .7522  .2586  .050
H1     .661  .247   .379  .017
H2     .352  .242   .138  .018
H3     .857  .848   .289  .084
H4     .808  .865   .781  .038
H5     .625  .167   .201  .063
H6     .170  .620   .215
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Volborthite
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Yoshida H, Yamaura J, Isobe M, Nilsen G J, Hiroi Z
 
Nature Communications 3 (2012) 8601-8605
Orbital switching in a frustrated magnet
T = 150 K
Locality: synthetic
_database_code_amcsd 0019037
10.6418 5.8485 14.4157 90 95.443 90 I2/a
atom       x       y      z   Uiso U(1,1) U(2,2) U(3,3)  U(1,2)  U(1,3)  U(2,3)
Cu1      .25     .25    .25   .004 .00334 .00405 .00611 -.00049  .00081 -.00122
Cu2  -.00323  .49489 .25143 .00464 .00430 .00285 .00643  .00041 -.00127 -.00017
V     .24661  .72632 .37680 .00362 .00372 .00388 .00318  .00005 -.00002 -.00006
O1       .25   .7018     .5    .01  .0128  .0148  .0046       0   .0001       0
O2    .09314   .2470 .30893 .00490  .0047  .0047  .0052   .0001   .0002  -.0002
O31   .32561  -.0423 .35102  .0082  .0080  .0067  .0098  -.0017   .0000   .0010
O32   .32022   .4918 .33660   .007  .0059  .0065  .0081   .0003   .0005  -.0018
O4    .09137   .7443 .32496   .006  .0054  .0055  .0071  -.0001  -.0011   .0001
Wat5   .4279   .2378  .5103  .0259  .0305  .0387  .0081   .0046   .0001   .0008
H      .1016   .2447  .3772  .0076
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Volborthite
Download hom/volborthite.pdf
Yoshida H, Yamaura J, Isobe M, Nilsen G J, Hiroi Z
 
Nature Communications 3 (2012) 8601-8605
T = 323 K
Locality: synthetic
_database_code_amcsd 0019038
10.657 5.887 7.228 90 95.035 90 C2/m
atom       x     y      z   Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
Cu1        0     0      0  .0123  .0114  .0076  .0185      0  .0037      0
Cu2      .25   .25      0 .01265  .0127  .0054  .0195 -.0008 -.0008  .0001
V    -.00337    .5 .25375  .0168  .0113  .0270  .0122      0  .0023      0
O1         0    .5     .5   .043   .020   .099   .010      0   .004      0
O2     .3422    .5  .1168  .0112  .0125  .0028  .0186      0  .0024      0
O3     .0723 .2699  .1866  .0296  .0197  .0326  .0372  .0057  .0069  .0172
O4     .3416     0  .1524  .0148  .0164  .0078  .0200      0  .0009      0
Wat5   .1758     0  .5205  .0525   .072   .064   .022      0   .004      0
H      .3500    .5  .2529  .0134
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Volborthite
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Basso R, Palenzona A, Zefiro L
 
Neues Jahrbuch fur Mineralogie, Monatshefte 1988 (1988) 385-394
Crystal structure refinement of volborthite from Scrava mine
(Eastern Liguria, Italy)
Note: split O1 and O5 atoms
Locality: Scrava mine, Eastern Liguria, Italy
_database_code_amcsd 0018693
10.610 5.866 7.208 90 95.04 90 C2/m
atom      x     y      z occ  Beq B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3)
Cu(1)     0     0      0      .73
Cu(2)   .25   .25      0      .76
V     .4965     0  .2539     1.14
O(1)      0 .5473     .5  .5 1.17  .0064  .0128  .0031      0  .0004      0
O(2)  .0731 .2674  .1883     2.00
O(3)  .3416     0  .1532      .92
O(4)  .1577     0  .8814      .64
O(5)  .1773 .0311  .5187  .5 2.65  .0086  .0168  .0085  .0035  .0001 -.0038
H(4)   .151     0   .741
H(5)A  .098     0   .432
H(5)B  .260     0   .508
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Total number of retrieved datasets: 8
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