American Mineralogist Crystal Structure Database

72 matching records for this search.

Kleberite
 
Grey I E, Bordet P, Wilson N C, Townend R, Bastow T J, Brunelli M
 
American Mineralogist 95 (2010) 161-170
A new Al-rich hydroxylian pseudorutile from Kalimantan, Indonesia
Locality: Kalimantan, Indonesia
_database_code_amcsd 0020642
7.5259 4.5741 9.854 90 130.784 90 P2_1/c
atom    x    y    z  occ Biso
TiM1 .105 .019 .183 .727  .37
FeM2 .351 .019 .579  .26  .37
TiM2 .351 .019 .579  .74  .37
O1   .134 .238 .355  .67  .37
OH1  .134 .238 .355  .33  .37
O2   .390 .239 .750  .67  .37
OH2  .390 .239 .750  .33  .37
O3   .636 .273 .107  .67  .37
OH3  .636 .273 .107  .33  .37
O4   .866 .263 .459  .67  .37
OH4  .866 .263 .459  .33  .37
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Kolitschite
 
Grey I E, Mumme W G, Bordet P
Download cm/vol46/CM46_1355.pdf
The Canadian Mineralogist 46 (2008) 1355-1364
A new crystal-chemical variation of the alunite-type structure
in monoclinic PbZn0.5Fe3(AsO4)2(OH)6
Locality: Broken Hill, Australia
_database_code_amcsd 0006197
25.8898 14.8753 12.1700 90 110.681 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)
Pb1  .61159  .1142 .9955      .0400  .0325  .0635  .0181 -.0124  .0018  .0033
Pb2  .60614 .63451 .0035      .0334  .0246  .0520  .0185 -.0020  .0011  .0026
Zn1  .78368  .8724 .2570 .700 .0205   .009   .047   .007  .0011  .0038  .0001
Zn2   .7158   .876  .243 .177  .055   .016    .13   .012   .002   .002   .009
Fe1  .74873  .6247 .2430      .0121
Fe2  .62168  .4972 .7547      .0077
Fe3       0  .1242   .75      .0068
Fe4       0  .3743   .25      .0067
Fe5  .37592  .7508 .2429      .0081
Fe6  .12343  .5010 .2524      .0071
Fe7  .87789  .7467 .2473      .0089
As1  .04625 .37548 .0273      .0067
As2  .70550 .37440 .9649      .0091
As3  .29788 .12454 .0308      .0088
As4  .04865 .87495 .0293      .0074
O1    .0212  .3744 .8836       .007
O2    .4937  .1237 .5801       .009
O3    .4146  .7824 .4162       .010
O4    .9131  .5328 .9164       .010
O5    .2651  .3757 .3902       .019
O6    .7435  .8748 .5883       .013
O7    .8348  .7822 .5791       .009
O8    .8355  .9672 .5801       .013
O9    .7227  .8750 .1151       .027
O10   .8370  .4682 .5798       .010
O11   .7432  .3757 .5766       .012
O12   .3369  .2180 .0812       .010
O13   .9761  .1253 .1148       .010
O14   .0875  .0315 .5853       .011
O15   .0890  .2159 .5854       .010
O16   .9953  .1272 .5818       .009
OH17  .3129  .7169 .2983       .011
OH18  .1885  .5331 .2063       .012
OH19  .1895  .0252 .2009       .011
OH20  .3079  .2263 .2886       .011
OH21  .0589  .9713 .3019       .006
OH22  .5914  .3740 .7051       .007
OH23  .1534  .1256 .8014       .015
OH24  .9413  .2199 .6993       .007
OH25  .9400  .2808 .1980       .007
OH26  .0595  .4711 .3004       .007
OH27  .8490  .6250 .7029       .012
OH28  .0924  .6244 .2032       .007
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Cu O6 Pt Sr3
 
Hodeau J, Tu H, Bordet P, Fournier T, Strobel P, Marezio M, Chandrashekhar G
Download http://scripts.iucr.org/cgi-bin/openurl?genre=article&issn=0108-7681&volume=48&spage=1
Acta Crystallographica B48 (1992) 1-11
Structure and twinning of Sr3CuPtO6
_cod_database_code 1008498
_database_code_amcsd 0016391
9.317 9.720 6.685 90 91.95 90 C2/c
atom     x     y     z
Pt1    .25   .25    .5
Cu1      0 .2987   .25
Sr1      0 .8968   .25
Sr2  .3145 .0727 .1211
O1    .288  .815  .285
O2    .058  .341  .537
O3    .141  .073  .427
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Li0.93 O4 Ti2
 
Moshopoulou E, Bordet P, Capponi J, Chaillout C, Souletie B, Sulpice A
 
Journal of Alloys and Compounds 195 (1993) 81-84
Evolution of structure and superconductivity with lithium content in Li1-xTi2O4
_cod_database_code 1008595
_database_code_amcsd 0016486
8.398 8.398 8.398 90 90 90 *Fd3m
.125 .125 .125
atom      x      y      z   occ U(1,1) U(2,2) U(3,3)  U(1,2)  U(1,3)  U(2,3)
O1   .26261 .26261 .26261       .00614 .00614 .00614 -.00032 -.00032 -.00032
Li1    .125   .125   .125   .93  .0110  .0110  .0110       0       0       0
Ti1      .5     .5     .5 .9978 .00584 .00584 .00584 -.00083 -.00083 -.00083
Ti2       0      0      0 .0022 .00584 .00584 .00584 -.00083 -.00083 -.00083
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Li0.89 O4 Ti2
 
Moshopoulou E, Bordet P, Capponi J, Chaillout C, Souletie B, Sulpice A
 
Journal of Alloys and Compounds 195 (1993) 81-84
Evolution of structure and superconductivity with lithium content in Li1-xTi2O4
_cod_database_code 1008596
_database_code_amcsd 0016487
8.387 8.387 8.387 90 90 90 *Fd3m
.125 .125 .125
atom      x      y      z   occ U(1,1) U(2,2) U(3,3)  U(1,2)  U(1,3)  U(2,3)
O1   .26267 .26267 .26267       .00698 .00698 .00698 -.00020 -.00020 -.00020
Li1    .125   .125   .125   .89  .0120  .0120  .0120       0       0       0
Ti1      .5     .5     .5 .9925 .00689 .00689 .00689 -.00084 -.00084 -.00084
Ti2       0      0      0 .0075 .00689 .00689 .00689 -.00084 -.00084 -.00084
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Li0.86 O4 Ti2
 
Moshopoulou E, Bordet P, Capponi J, Chaillout C, Souletie B, Sulpice A
 
Journal of Alloys and Compounds 195 (1993) 81-84
Evolution of structure and superconductivity with lithium content in Li1-xTi2O4
_cod_database_code 1008597
_database_code_amcsd 0016488
8.386 8.386 8.386 90 90 90 *Fd3m
.125 .125 .125
atom      x      y      z   occ U(1,1) U(2,2) U(3,3)  U(1,2)  U(1,3)  U(2,3)
O1   .26220 .26220 .26220        .0077  .0077  .0077  .00000  .00000  .00000
Li1    .125   .125   .125   .86  .0108  .0108  .0108       0       0       0
Ti1      .5     .5     .5 .9816 .00802 .00802 .00802 -.00074 -.00074 -.00074
Ti2       0      0      0 .0184 .00802 .00802 .00802 -.00074 -.00074 -.00074
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Os3.32 Si0.68 U2
 
Verniere A, Lejay P, Bordet P, Chenavas J, Brison J, Haen P, Boucherle J
 
Journal of Alloys and Compounds 209 (1994) 251-255
Crystal structures and physical properties of some new ternary
compounds U2 T3X (T= Ru, Os; X= Si, Ge)
_cod_database_code 1008673
_database_code_amcsd 0016559
7.436 7.436 7.436 90 90 90 *Fd3m
.125 .125 .125
atom    x    y    z occ
U1   .125 .125 .125
Os1    .5   .5   .5 .83
Si1    .5   .5   .5 .17
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Ru2.83 Si1.17 U2
 
Verniere A, Lejay P, Bordet P, Chenavas J, Brison J, Haen P, Boucherle J
 
Journal of Alloys and Compounds 209 (1994) 251-255
Crystal structures and physical properties of some new ternary
compounds U2 T3X (T= Ru, Os; X= Si, Ge)
_cod_database_code 1008858
_database_code_amcsd 0016724
5.501 5.501 11.367 90 90 120 R-3m
atom  x y      z  occ U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
U1    0 0 .12290       .0150  .0150  .0101  .0075      0      0
Ru1  .5 0      0 .943  .0112  .0054  .0091  .0027  .0004  .0008
Si1  .5 0      0 .057  .0112  .0054  .0091  .0027  .0004  .0008
Si2   0 0     .5        .022   .022   .018   .011      0      0
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Er4 Ir13 Si9
 
Verniere A, Lejay P, Bordet P, Chenavas J, Tholence J, Boucherle J, Keller N
 
Journal of Alloys and Compounds 218 (1995) 197-203
Crystal structure and physical properties of new ternary silicides R4T13X9
(R, rare earth or uranium; T, rhodium or iridium; X, silicon or germanium)
_cod_database_code 1008678
_database_code_amcsd 0016564
18.84799 10.918 3.9153 90 90 90 *Pnmm
0 .25 .25
atom      x     y   z U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
Er1  .79224 .0592 .25  .0071  .0104  .0052  .0015      0      0
Er2   .4804   .75 .25  .0073  .0076  .0051      0      0      0
Er3   .9784   .25 .25  .0061  .0085  .0052      0      0      0
Ir1  .66439 .0664 .75  .0041  .0060  .0029  .0000      0      0
Ir2  .85797   .25 .75  .0023  .0079  .0195      0      0      0
Ir3  .65711   .25 .25  .0052  .0058  .0044      0      0      0
Ir4  .22752   .25 .75  .0024  .0067  .0032      0      0      0
Ir5  .46076 .0607 .25  .0018  .0071  .0042  .0002      0      0
Ir6  .04654 .0496 .75  .0041  .0076  .0028 -.0013      0      0
Ir7  .85708 .8743 .75  .0031  .0061  .0028 -.0010      0      0
Ir8  .64473 .8777 .25  .0043  .0055  .0044  .0000      0      0
Si1   .6016   .75 .75
Si2   .5844 .4304 .25
Si3   .9183 .0611 .75
Si4   .8975   .75 .25
Si5   .2708 .3778 .25
Si6   .2666   .75 .25
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Ce Ir3 Si2
 
Verniere A, Lejay P, Bordet P, Chenavas J, Tholence J, Boucherle J, Keller N
 
Journal of Alloys and Compounds 218 (1995) 197-203
Crystal structure and physical properties of new ternary silicides R4T13X9
(R, rare earth or uranium; T, rhodium or iridium; X, silicon or germanium)
_cod_database_code 1008679
_database_code_amcsd 0016565
7.1838 9.7373 5.6018 90 90 90 Imma
atom     x     y     z U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
Ce1      0   .25 .7201  .0071  .0104  .0052  .0015      0      0
Ir1  .2817     0     0  .0073  .0076  .0051      0      0      0
Ir2    .25   .25   .25  .0061  .0085  .0052      0      0      0
Si1      0 .0749 .1956  .0041  .0060  .0029  .0000      0      0
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Columbite-(Fe)
Download hom/columbitefe.pdf
Bordet P, McHale A, Santoro A, Roth R
 
Journal of Solid State Chemistry 64 (1986) 30-46
Powder neutron diffraction study of ZrTiO4, Zr5Ti7O24 and FeNb2O6
_cod_database_code 1008356
_database_code_amcsd 0016267
14.2661 5.7334 5.0495 90 90 90 Pbcn
atom     x     y     z
Fe       0 .3311   .25
Nb   .3389 .3191 .2506
O1   .0963 .1041 .0727
O2   .4189 .1163 .0990
O3   .7560 .1236 .0793
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O24 Ti7.24 Zr4.76
 
Bordet P, McHale A, Santoro A, Roth R
 
Journal of Solid State Chemistry 64 (1986) 30-46
Powder neutron diffraction study of Zr Ti O4, Zr5 Ti7 O24 and Fe Nb2 O6
_cod_database_code 1008697
_database_code_amcsd 0016583
14.3574 5.3247 5.0200 90 90 90 Pbcn
atom     x     y      z  occ
Zr1      0 .2629    .25 .968
Ti1      0 .2629    .25 .032
Zr2  .3324 .3335  .1798 .111
Ti2  .3324 .3335  .1798 .889
O1   .0873 .0668 -.0234
O2   .4194 .0824  .0599
O3   .7600 .1226  .1402
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Srilankite
Download hom/srilankite.pdf
Bordet P, McHale A, Santoro A, Roth R
 
Journal of Solid State Chemistry 64 (1986) 30-46
Powder neutron diffraction study of ZrTiO4, Zr5Ti7O24, and FeNb2O6
Locality: synthetic
_cod_database_code 1008790
_database_code_amcsd 0016662
4.8042 5.4825 5.0313 90 90 90 Pbcn
atom     x     y     z occ
Zr       0  .265   .25  .5
Ti       0  .265   .25  .5
O    .2704 .1004 .0700
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O9 V5
 
Le Page Y, Bordet P, Marezio M
 
Journal of Solid State Chemistry 92 (1991) 380-385
Valence ordering in V5O9 below 120K
_cod_database_code 1008515
_database_code_amcsd 0016408
7.0050 8.3629 10.9833 91.98 108.34 110.39 P-1
atom      x      y      z
V1   .74760 .00644 .75577
V2   .58784 .78814 .93148
V3   .43164 .56995 .11640
V4   .24718 .99531 .75262
V5   .09433 .79979 .91712
V6   .93607 .57808 .11016
V7   .93144 .21598 .57272
V8   .06263 .42146 .39242
V9   .40830 .19497 .56580
V10  .56156 .40927 .39304
O1   .48842 .91514 .29485
O2   .30436 .67990 .45289
O3   .35492 .86954 .87953
O4   .17669 .63287 .04236
O5   .20374 .96731 .05821
O6   .04505 .75165 .23477
O7   .86631 .53543 .40540
O8   .61988 .79688 .11262
O9   .47675 .57386 .28102
O10  .01656 .07691 .20866
O11  .19417 .32441 .04700
O12  .16692 .14495 .62349
O13  .32586 .36767 .46044
O14  .28420 .02054 .43551
O15  .45526 .24202 .26453
O16  .62805 .46083 .09261
O17  .87117 .18480 .38572
O18  .00911 .41016 .21031
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O9 V5
 
Le Page Y, Bordet P, Marezio M
 
Journal of Solid State Chemistry 92 (1991) 380-385
Valence ordering in V5O9 below 120K
_cod_database_code 1008536
_database_code_amcsd 0016429
7.002 8.3516 10.9052 91.91 108.39 110.50 B-1
atom      x      y      z U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
V1      .75      0    .75  .0560  .0598  .0604  .0304  .0187  .0097
V2   .57992 .79196 .92499  .0484  .0491  .0529  .0218  .0222  .0133
V3   .43492 .57526 .11119  .0461  .0473  .0462  .0226  .0141  .0049
V4      .25      0    .75  .0517  .0539  .0605  .0259  .0279  .0230
V5   .08668 .79704 .92329  .0514  .0484  .0656  .0249  .0285  .0256
V6   .93541 .57951 .10855  .0417  .0478  .0431  .0149  .0183  .0080
O1    .4864 .92074 .29249   .073   .085   .081   .041   .038   .031
O2    .3027 .67735 .45282   .056   .065   .069   .025   .022   .020
O3    .3440 .86266 .87832   .064   .077   .080   .038   .036   .031
O4    .1759 .63329 .04135   .049   .066   .060   .029   .021   .020
O5    .2119 .97698 .06285   .076   .060   .061   .020   .027   .007
O6    .0485 .75928 .23640   .080   .068   .065   .029   .029   .012
O7    .8721 .54041 .40543   .063   .056   .067   .025   .028   .012
O8    .6197 .80036 .10888   .078   .067   .058   .023   .026   .013
O9    .4820 .58155 .28150   .076   .074   .064   .028   .023   .018
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La O3 V
 
Bordet P, Chaillout C, Marezio M, Huang Q, Santoro A, Cheong S,
Takagi H, Oglesby C, Batlogg B
 
Journal of Solid State Chemistry 106 (1993) 253-270
Structural aspects of the crystallographic-magnetic transition in
LaVO3 around 140 K
_cod_database_code 1008644
_database_code_amcsd 0016533
5.55548 7.84868 5.55349 90 90 90 Pnma
atom     x     y     z
La1  .0295   .25 .9951
V1      .5     0     0
O1   .4880   .25 .0707
O2   .2831 .0387 .7168
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La O3 V
 
Bordet P, Chaillout C, Marezio M, Huang Q, Santoro A, Cheong S,
Takagi H, Oglesby C, Batlogg B
 
Journal of Solid State Chemistry 106 (1993) 253-270
Structural aspects of the crystallographic-magnetic transition in
LaVO3 around 140 K
_cod_database_code 1008645
_database_code_amcsd 0016534
5.55810 7.83421 5.54862 90 90 90 Pnma
atom     x     y     z
La1  .0318   .25 .9954
V1      .5     0     0
O1   .4876   .25 .0724
O2   .2848 .0392 .7168
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La O3 V
 
Bordet P, Chaillout C, Marezio M, Huang Q, Santoro A, Cheong S,
Takagi H, Oglesby C, Batlogg B
 
Journal of Solid State Chemistry 106 (1993) 253-270
Structural aspects of the crystallographic-magnetic transition in
LaVO3 around 140 K
_cod_database_code 1008646
_database_code_amcsd 0016535
5.59360 7.75951 5.56490 90 90 90.1250 P2_1/a
atom     x     y     z
La1  .0334   .25 .9924
V1      .5     0     0
V2       0    .5    .5
O1   .4885   .25 .0716
O2   .2789 .0377 .7134
O3   .7119 .5391 .2792
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La O3 V
 
Bordet P, Chaillout C, Marezio M, Huang Q, Santoro A, Cheong S,
Takagi H, Oglesby C, Batlogg B
 
Journal of Solid State Chemistry 106 (1993) 253-270
Structural aspects of the crystallographic-magnetic transition in
LaVO3 around 140 K
_cod_database_code 1008647
_database_code_amcsd 0016536
5.5917 7.7516 5.5623 90 90 90.129 P2_1/a
atom     x     y     z
La1  .0341   .25 .9917
V1      .5     0     0
V2       0    .5    .5
O1   .4900   .25 .0710
O2   .2776 .0381 .7144
O3   .7104 .5389 .2833
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Bi2 K1.4 O7 Sr1.6
 
Pshirkov J, Kazakov S, Bougerol-Chaillout C, Bordet P, Capponi J,
Putilin S, Antipov E
 
Journal of Solid State Chemistry 144 (1999) 405-408
A new layered bismuthate (Sr,K)3 Bi2 O7: synthesis and crystal structure
_cod_database_code 1009011
_database_code_amcsd 0016873
4.1549 4.1549 21.82729 90 90 90 I4/mmm
atom x  y     z occ
Sr1  0  0    .5
Sr2  0  0 .3066  .3
K1   0  0 .3066  .7
Bi1  0  0 .0987
O1   0  0     0
O2   0 .5 .0850
O3   0  0  .193
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As Ga O4
 
Philippot E, Armand P, Yot P, Cambon O, Goiffon A, McIntyre G, Bordet P
 
Journal of Solid State Chemistry 146 (1999) 114-123
Neutron and x-ray structure refinements between 15 and 1083 K of
piezoelectric gallium arsenate, Ga As O4: temperature and pressure
behavior compared with other alpha-quartz materials
_cod_database_code 1009000
_database_code_amcsd 0016862
4.9940 4.9940 11.3871 90 90 120 P3_121
atom      x      y      z U(1,1) U(2,2) U(3,3) U(1,2)  U(1,3)  U(2,3)
Ga1  .44991      0    1/3 .00202 .00198 .00201      0       0 -.00009
As1  .44800      0  .8333 .00210 .00177 .00183      0       0 -.00009
O1   .39848 .31858 .38307 .00552 .00395 .00432 .00311 -.00111 -.00138
O2   .39674 .29595 .87152 .00574 .00372 .00446 .00327 -.00089 -.00109
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As Ga O4
 
Philippot E, Armand P, Yot P, Cambon O, Goiffon A, McIntyre G, Bordet P
 
Journal of Solid State Chemistry 146 (1999) 114-123
Neutron and x-ray structure refinements between 15 and 1083 K of
piezoelectric gallium arsenate, Ga As O4: temperature and pressure
behavior compared with other alpha-quartz materials
_cod_database_code 1009001
_database_code_amcsd 0016863
4.9942 4.9942 11.3816 90 90 120 P3_121
atom      x      y      z U(1,1) U(2,2) U(3,3) U(1,2)  U(1,3)  U(2,3)
Ga1  .45092      0    1/3 .00865 .00740 .00711      0       0 -.00068
As1  .44933      0  .8333 .00807 .00641 .00656      0       0 -.00048
O1   .39910 .31683 .38363 .01784 .01311 .01145 .01064 -.00459 -.00442
O2   .39816 .29426 .87213 .01810 .01255 .01202 .01073 -.00471 -.00424
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As Ga O4
 
Philippot E, Armand P, Yot P, Cambon O, Goiffon A, McIntyre G, Bordet P
 
Journal of Solid State Chemistry 146 (1999) 114-123
Neutron and x-ray structure refinements between 15 and 1083 K of
piezoelectric gallium arsenate, Ga As O4: temperature and pressure
behavior compared with other alpha-quartz materials
_cod_database_code 1009002
_database_code_amcsd 0016864
4.997 4.997 11.379 90 90 120 P3_121
atom     x     y     z U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
Ga1  .4516     0   1/3  .0083  .0090  .0081      0      0 -.0010
As1  .4494     0 .8333  .0096  .0062  .0068      0      0  .0003
O1   .3997 .3181 .3838   .023   .014   .011   .018   .006   .006
O2    .398 .2929 .8716   .015   .016   .014   .009  -.004  -.006
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As Ga O4
 
Philippot E, Armand P, Yot P, Cambon O, Goiffon A, McIntyre G, Bordet P
 
Journal of Solid State Chemistry 146 (1999) 114-123
Neutron and x-ray structure refinements between 15 and 1083 K of
piezoelectric gallium arsenate, Ga As O4: temperature and pressure
behavior compared with other alpha-quartz materials
_cod_database_code 1009003
_database_code_amcsd 0016865
5.007 5.007 11.391 90 90 120 P3_121
atom     x    y     z U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
Ga1  .4523    0   1/3   .010   .011  .0099      0      0 -.0019
As1  .4496    0 .8333  .0123  .0083  .0079      0      0  .0007
O1    .400 .315 .3838   .019   .018   .016   .016   .004   .004
O2    .400 .293 .8720   .030   .025   .015   .019  -.008  -.008
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As Ga O4
 
Philippot E, Armand P, Yot P, Cambon O, Goiffon A, McIntyre G, Bordet P
 
Journal of Solid State Chemistry 146 (1999) 114-123
Neutron and x-ray structure refinements between 15 and 1083 K of
piezoelectric gallium arsenate, Ga As O4: temperature and pressure
behavior compared with other alpha-quartz materials
_cod_database_code 1009004
_database_code_amcsd 0016866
5.011 5.011 11.388 90 90 120 P3_121
atom     x    y     z U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
Ga1  .4521    0   1/3   .014   .013   .013      0      0 -.0017
As1  .4505    0 .8333  .0150  .0112  .0109     .0      0  .0002
O1    .400 .317 .3842   .030   .026   .019   .023   .007   .006
O2    .400 .291 .8725   .030   .020   .021   .019  -.007  -.009
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As Ga O4
 
Philippot E, Armand P, Yot P, Cambon O, Goiffon A, McIntyre G, Bordet P
 
Journal of Solid State Chemistry 146 (1999) 114-123
Neutron and x-ray structure refinements between 15 and 1083 K of
piezoelectric gallium arsenate, Ga As O4: temperature and pressure
behavior compared with other alpha-quartz materials
_cod_database_code 1009005
_database_code_amcsd 0016867
5.017 5.017 11.401 90 90 120 P3_121
atom     x    y     z U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
Ga1  .4526    0   1/3   .018   .016   .015      0      0 -.0016
As1  .4516    0 .8333  .0172  .0138  .0134      0      0 -.0002
O1    .401 .315 .3844   .040   .027   .021   .027   .008   .010
O2    .400 .291 .8724   .038   .031   .022   .024  -.009  -.011
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As Ga O4
 
Philippot E, Armand P, Yot P, Cambon O, Goiffon A, McIntyre G, Bordet P
 
Journal of Solid State Chemistry 146 (1999) 114-123
Neutron and x-ray structure refinements between 15 and 1083 K of
piezoelectric gallium arsenate, Ga As O4: temperature and pressure
behavior compared with other alpha-quartz materials
_cod_database_code 1009006
_database_code_amcsd 0016868
5.025 5.025 11.408 90 90 120 P3_121
atom     x    y     z U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
Ga1  .4533    0   1/3   .021   .019   .018      0      0 -.0012
As1  .4522    0 .8333  .0208  .0163  .0158      0      0 -.0006
O1    .401 .315 .3846   .046   .035   .025   .033   .010   .011
O2    .402 .290 .8730   .042   .034   .026   .027  -.010  -.011
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As Ga O4
 
Philippot E, Armand P, Yot P, Cambon O, Goiffon A, McIntyre G, Bordet P
 
Journal of Solid State Chemistry 146 (1999) 114-123
Neutron and x-ray structure refinements between 15 and 1083 K of
piezoelectric gallium arsenate, Ga As O4: temperature and pressure
behavior compared with other alpha-quartz materials
_cod_database_code 1009007
_database_code_amcsd 0016869
5.033 5.033 11.411 90 90 120 P3_121
atom     x    y     z U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
Ga1  .4537    0   1/3   .025    .02   .021      0      0 -.0018
As1  .4531    0 .8333  .0233  .0188  .0183      0      0 -.0005
O1    .401 .314 .3849   .052   .039   .027   .034   .012   .013
O2    .402 .291 .8732   .051   .039   .030   .032  -.011  -.012
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As Ga O4
 
Philippot E, Armand P, Yot P, Cambon O, Goiffon A, McIntyre G, Bordet P
 
Journal of Solid State Chemistry 146 (1999) 114-123
Neutron and x-ray structure refinements between 15 and 1083 K of
piezoelectric gallium arsenate, Ga As O4: temperature and pressure
behavior compared with other alpha-quartz materials
_cod_database_code 1009008
_database_code_amcsd 0016870
5.040 5.040 11.408 90 90 120 P3_121
atom     x    y     z U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
Ga1  .4542    0   1/3   .029    .02   .023      0      0 -.0021
As1  .4539    0 .8333  .0262  .0217  .0211      0      0 -.0006
O1    .401 .312 .3851   .060   .044   .035   .041   .012   .014
O2    .402 .289 .8736   .059   .042   .034   .036  -.012  -.012
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As Ga O4
 
Philippot E, Armand P, Yot P, Cambon O, Goiffon A, McIntyre G, Bordet P
 
Journal of Solid State Chemistry 146 (1999) 114-123
Neutron and x-ray structure refinements between 15 and 1083 K of
piezoelectric gallium arsenate, Ga As O4: temperature and pressure
behavior compared with other alpha-quartz materials
_cod_database_code 1009009
_database_code_amcsd 0016871
5.051 5.051 11.421 90 90 120 P3_121
atom     x    y     z U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
Ga1  .4548    0   1/3   .032    .03   .026      0      0 -.0023
As1  .4549    0 .8333  .0287   .023  .0233      0      0 -.0003
O1    .400 .309 .3853  .0069   .048   .040   .047   .012   .017
O2    .404 .289 .8736   .059   .046   .040   .035  -.014  -.014
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As Ga O4
 
Philippot E, Armand P, Yot P, Cambon O, Goiffon A, McIntyre G, Bordet P
 
Journal of Solid State Chemistry 146 (1999) 114-123
Neutron and x-ray structure refinements between 15 and 1083 K of
piezoelectric gallium arsenate, Ga As O4: temperature and pressure
behavior compared with other alpha-quartz materials
_cod_database_code 1009010
_database_code_amcsd 0016872
5.059 5.059 11.424 90 90 120 P3_121
atom     x    y     z U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
Ga1  .4557    0   1/3    .03    .03   .029      0      0 -.0030
As1  .4554    0 .8333  .0334   .025  .0264      0      0 -.0004
O1    .403 .311 .3856   .081   .052   .045   .053   .013   .017
O2    .404 .286 .8745   .068   .051   .045   .039  -.015  -.015
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Ba2 Cu Hg O4.12
 
Marezio M, Alexandre E, Bordet P, Capponi J, Chaillout C, Kopnin E,
Loureiro S, Radaelli P, Van Tendeloo G
 
Journal of Superconductivity 8 (1995) 507-510
Cation and anion disorder in Hg Ba2 Can-1 Cun O2n+2+d
_cod_database_code 1008723
_database_code_amcsd 0016607
3.87320 3.87320 9.48088 90 90 90 P4/mmm
atom  x  y      z occ U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
Hg1   0  0      0      .0165  .0165  .0166      0      0      0
Ba1  .5 .5 .29520
Cu1   0  0     .5
O1   .5  0     .5
O2    0  0  .2068       .037   .037   .002      0      0      0
O3   .5 .5      0 .12
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Ba2 Cu4 O8.06 Y
 
Karpinski J, Kaldis E, Rusiecki S, Jilek E, Fischer P, Bordet P, Chaillout C,
Chenavas J, Hodeau J, Marezio M
 
Journal of the Less-Common Metals 150 (1989) 129-137
Two New Bulk Superconducting Phases in the Y-Ba-Cu-O System: Y Ba2
Cu3.5 O7+x (Tc 40K) and Y Ba2 Cu4 O8+x (Tc 80K)
_cod_database_code 1008448
_database_code_amcsd 0016353
3.8415 3.8707 27.240 90 90 90 Ammm
atom  x  y     z  occ
Y1   .5 .5     0
Ba1  .5 .5 .1356
Cu1   0  0 .2127
Cu2   0  0 .0614
O1    0  0 .1454
O2   .5  0 .0524
O3    0 .5 .0528
O4    0 .5 .2187 .996
O5   .5  0  .254 .032
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Cu La2 O4
 
Chaillout C, Bordet P, Chenavas J, Cheong S, Fisk Z, Marezio M,
Morosin B, Schirber J
 
Materials Research Society Symposia Proceedings 169 (1990) 47-52
Structural aspects of the phase separation in La2CuO4.032
_cod_database_code 1008572
_database_code_amcsd 0016463
5.350 13.148 5.398 90 90 90 Cmca
atom    x      y      z  occ U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
La1     0 .36111  .0069       .0055  .0030  .0022      0      0  .0002
Cu1     0      0      0       .0042  .0050  .0001      0      0      0
O1      0 .18307 -.0356 .943  .0077  .0040  .0123      0      0 -.0014
O2    .25 .99303    .75 .993  .0055  .0094  .0023      0  .0007      0
O3   .030   .182   .100 .024
O4    .25   .243    .25 .016
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Cu La2 O4.024
 
Chaillout C, Bordet P, Chenavas J, Cheong S, Fisk Z, Marezio M,
Morosin B, Schirber J
 
Materials Research Society Symposia Proceedings 169 (1990) 47-52
Structural aspects of the phase separation in La2CuO4.032
_cod_database_code 1008573
_database_code_amcsd 0016464
5.350 13.148 5.398 90 90 90 Fmmm
atom    x      y    z  occ U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
La1     0 .36109    0       .0076  .0029  .0019      0      0      0
Cu1     0      0    0        .005  .0050   .001      0      0      0
O1      0  .1813    0  .80   .012   .001   .059      0      0      0
O2    .25      0  .75 .996   .008  .0191 .00001      0 -.0007      0
O3   -.01   .191 .046  .05
O4    .25    .25  .75 .016
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Perhamite
Download hom/perhamite.pdf
Mills S, Mumme G, Grey I, Bordet P
 
Mineralogical Magazine 70 (2006) 201-209
The crystal structure of perhamite
Note: H positions unknown
Locality: Emmons mine, Greenwood, Maine
_database_code_amcsd 0014576
7.021 7.021 20.218 90 90 120 P-3m1
atom     x     y     z  occ  Uiso
Ca1      0     0     0   .7  .015
Sr       0     0     0   .3  .015
Ca2    1/3   2/3 .7446      .0193
P1     1/3   2/3 .9829      .0085
P2       0     0 .2470      .0088
Al1  .1657 .3314 .8693      .0082
Al2      0     0 .4071  .85 .0196
Si1      0     0 .4071  .15 .0196
Si2  .1573 .7508 .4991 .225  .020
O1   .4288 .2144 .0435       .011
O2     1/3   2/3 .0580       .012
O3   .1262 .2524 .1085       .009
O4   .9137 .4569 .1591       .010
O5   .2394 .1197 .2231       .011
O6       0     0 .3231       .021
O7    .269  .135 .4357   .5  .047
O8    .134  .268 .4339   .5  .060
O9      .5     0    .5 .234   .22
O10    1/3   2/3  .496  .08   .08
Wat1   1/3   2/3 .2366       .056
Wat2  .969 .4847 .3351   .5  .037
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Ba2.1 Cu3 O6 Y0.9
 
Bordet P, Chaillout C, Capponi J, Chenavas J, Marezio M
 
Nature 327 (1987) 687-689
Crystal structure of Y0.9 Ba2.1 Cu3 O6, a compound related to
the high-Tc superconductor Y Ba2 Cu3 O7.
_cod_database_code 1008355
_database_code_amcsd 0016266
3.8715 3.8715 11.738 90 90 90 P4/mmm
atom  x  y     z occ U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
Ba1  .5 .5 .1921      .0105  .0105  .0148      0      0      0
Y1   .5 .5    .5 .89  .0051  .0051  .0111      0      0      0
Ba2  .5 .5    .5 .11  .0051  .0051  .0111      0      0      0
Cu1   0  0     0      .0193  .0193   .017      0      0      0
Cu2   0  0 .3605      .0029  .0029  .0129      0      0      0
O1    0  0  .154       .018   .018   .010      0      0      0
O2   .5  0 .3794       .003   .009   .015      0      0      0
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Ba4 Cu7 O14.3 Y2
 
Bordet P, Chaillout C, Chenavas J, Hodeau J, Marezio M, Karpinski J, Kaldis E
 
Nature (London) 334 (1988) 596-598
Structure Determination of the new high-temperature Superconductor
Y Ba Cu O (2/4/7/14.30)
_cod_database_code 1008369
_database_code_amcsd 0016279
3.851 3.869 50.29 90 90 90 Ammm
atom  x  y      z occ U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
Ba1  .5 .5 .04310      .0141  .0147  .0094      0      0      0
Ba2  .5 .5 .18797      .0059  .0063  .0070      0      0      0
Y1   .5 .5 .11545      .0003 -.0017  .0009      0      0      0
Cu1   0  0      0       .042   .047   .020      0      0      0
Cu2   0  0 .08293      .0033  .0053  .0084      0      0      0
Cu3   0  0 .14831      .0027  .0045  .0071      0      0      0
Cu4   0  0 .23012  .7   .011  .0048  .0015      0      0      0
Cu5   0  0 .23012  .3   .011  .0048  .0015      0      0      0
O1    0  0  .0353       .010    .09    .10      0      0      0
O2   .5  0  .0871
O3    0 .5  .0865
O4   .5  0  .1430
O5    0 .5  .1432
O6    0  0  .1937
O7    0 .5  .2328
O8    0 .5      0 .10
O9   .5  0      0 .20
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Bi O3 Sr
 
Kazakov S, Chaillout C, Bordet P, Capponi J, Nunez-Regueiro M,
Rysak A, Tholence J, Radaelli P, Putilin S, Antipov E
 
Nature (London) 390 (1997) 148-150
Discovery of a second family of bismuth-oxide-based superconductors
_cod_database_code 1008815
_database_code_amcsd 0016685
5.9480 6.0951 8.4854 90 90.063 90 P2_1/n
atom      x     y    z
Sr1  -.0152 .5455 .251
Bi1       0     0    0
Bi2       0     0   .5
O1    .4056 .4617 .241
O2     .284  .190 .546
O3     .187  .714 .556
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Bi K0.56 O3 Sr0.44
 
Kazakov S, Chaillout C, Bordet P, Capponi J, Nunez-Regueiro M,
Rysak A, Tholence J, Radaelli P, Putilin S, Antipov E
 
Nature (London) 390 (1997) 148-150
Discovery of a second family of bismuth-oxide-based superconductors
_cod_database_code 1008816
_database_code_amcsd 0016686
5.9416 5.9416 8.4394 90 90 90 I4/mcm
atom     x     y   z occ U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
Sr1      0    .5 .75 .44
K1       0    .5 .75 .56
Bi1      0     0   0
O1       0     0 .25       .033   .033   .009      0      0      0
O2   .2219 .7219   0       .011   .011   .060      0      0      0
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Cl Cu3 O8 Pb3 Sr3
 
Cava R, Bordet P, Capponi J, Chaillout C, Chenavas J, Fournier T,
Hewat E, Hodeau J, Levy J, Marezio M, Batlogg B, Rupp
 
Physica C 167 (1990) 67-74
Pb3Sr3Cu3O8+$-deltaCl: a new layered copper oxychloride
_cod_database_code 1008489
_database_code_amcsd 0016382
5.444 5.495 19.49 90 90 90 Cmmm
atom     x     y      z occ U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
Pb1      0     0 .40972      .0206  .0180  .0141      0      0      0
Sr1     .5     0 .27579      .0179  .0159  .0230      0      0      0
Pb2     .5     0 .09985  .5  .0119  .0116  .0273      0      0      0
Sr2     .5     0 .09985  .5  .0119  .0116  .0273      0      0      0
Cu1     .5     0     .5      .0191  .0183  .0067      0      0      0
Cu2      0     0 .18304      .0149  .0131  .0167      0      0      0
O1       0     0 .30277
O2   .4288 .0743  .4126 .25
O3     .25   .25 .17446
Cl1      0     0      0      .0250  .0306  .0777      0      0      0
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Au0.099 Ba2 Cu2.901 O6.5 Y
 
Renevier H, Hodeau J, Fournier T, Bordet P, Marezio M
 
Physica C 172 (1990) 183-189
Gold effect on chemical bonding in YBa2(Cu1-y,Auy)4/3O6+x
_cod_database_code 1008490
_database_code_amcsd 0016383
3.842 3.878 11.765 90 90 90 Pmmm
atom  x  y      z  occ U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
Y1   .5 .5     .5       .0081  .0081  .0083      0      0      0
Ba1  .5 .5 .19057       .0112  .0112  .0107      0      0      0
Cu1   0  0      0 .901  .0112  .0112  .0048      0      0      0
Au1   0  0      0 .099  .0112  .0112  .0048      0      0      0
Cu2   0  0 .35872       .0069  .0069  .0102      0      0      0
O1    0  0  .1574        .022   .022   .010      0      0      0
O2    0 .5  .3785        .011   .006   .013      0      0      0
O4    0 .5      0   .5   .032   .036   .009      0      0      0
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Ba Cu O5.05 Sr
 
Chaillout C, Huang Q, Cava R, Chenavas J, Santoro A, Bordet P,
Hodeau J, Krajewski J, Levy J, Marezio M, Peck W
 
Physica C 195 (1992) 335-344
Synthesis and crystal structure of BaSrCuO2+xCO3
_cod_database_code 1008567
_database_code_amcsd 0016458
5.5899 5.5899 7.7153 90 90 90 P4/mbm
atom     x     y     z   occ
Ba1      0     0 .2115    .5
Sr1      0     0 .2423    .5
Cu1     .5     0     0
C1      .5     0    .5
O1   .3434 .8434 .4553 .2625
O2   .2509 .7509 .0187    .5
O3   .4672 .9672 .3286   .25
O4   .4140 .9140 .3771   .25
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Li Nb O2
 
Bordet P, Moshopoulou E, Liesert S, Capponi J
 
Physica C 235 (1994) 745-746
Structure and physical properties of Li(1-x) Nb O2 single crystals
_cod_database_code 1008671
_database_code_amcsd 0016557
2.9210 2.9210 10.459 90 90 120 P6_3/mmc
atom   x   y     z
Li1    0   0     0
Nb1  1/3 2/3   .75
O1   1/3 2/3 .1285
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Li0.795 Nb O2
 
Bordet P, Moshopoulou E, Liesert S, Capponi J
 
Physica C 235 (1994) 745-746
Structure and physical properties of Li(1-x) Nb O2 single crystals
_cod_database_code 1008672
_database_code_amcsd 0016558
2.9239 2.9239 20.91299 90 90 120 P-3m1
atom   x   y     z occ
Li1    0   0     0
Li2    0   0    .5  .5
Li3    0   0  .248 .84
Nb1  1/3 2/3 .3741
Nb2  1/3 2/3 .8755
O1   1/3 2/3  .058
O2   1/3 2/3  .680
O3   1/3 2/3  .188
O4   1/3 2/3  .572
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LiTi2O4
 
Moshopoulou E, Bordet P, Sulpice A, Capponi J
 
Physica C 235 (1994) 747-748
Evolution of structure and superconductivity of Li(1-x)Ti2O4 single
crystals without Ti cation disorder
Note: Spinel structure
_cod_database_code 1008791
_database_code_amcsd 0016663
8.4210 8.4210 8.4210 90 90 90 *Fd3m
.125 .125 .125
atom      x      y      z  occ U(1,1) U(2,2) U(3,3)  U(1,2)  U(1,3)  U(2,3)
Li     .125   .125   .125 1.03  .0084  .0084  .0084       0       0       0
Ti       .5     .5     .5      .00449 .00449 .00449 -.00069 -.00069 -.00069
O    .26294 .26294 .26294       .0050  .0050  .0050  -.0004  -.0004  -.0004
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Li.89Ti2O4
 
Moshopoulou E, Bordet P, Sulpice A, Capponi J
 
Physica C 235 (1994) 747-748
Evolution of structure and superconductivity of Li(1-x)Ti2O4 single
crystals without Ti cation disorder
Note: spinel structure
_cod_database_code 1008792
_database_code_amcsd 0016664
8.4160 8.4160 8.4160 90 90 90 *Fd3m
.125 .125 .125
atom      x      y      z occ U(1,1) U(2,2) U(3,3)  U(1,2)  U(1,3)  U(2,3)
Li1    .125   .125   .125 .89  .0099  .0099  .0099       0       0       0
Ti1      .5     .5     .5     .00520 .00520 .00520 -.00069 -.00069 -.00069
O1   .26303 .26303 .26303     .00525 .00525 .00525 -.00032 -.00032 -.00032
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Li.75Ti2O4
 
Moshopoulou E, Bordet P, Sulpice A, Capponi J
 
Physica C 235 (1994) 747-748
Evolution of structure and superconductivity of Li(1-x)Ti2O4 single
crystals without Ti cation disorder
Note: spinel structure
_cod_database_code 1008793
_database_code_amcsd 0016665
8.4030 8.4030 8.4030 90 90 90 *Fd3m
.125 .125 .125
atom      x      y      z occ U(1,1) U(2,2) U(3,3)  U(1,2)  U(1,3)  U(2,3)
Li1    .125   .125   .125 .75   .081   .081   .081       0       0       0
Ti1      .5     .5     .5     .00609 .00609 .00609 -.00071 -.00071 -.00071
O1   .26315 .26315 .26315     .00585 .00585 .00585 -.00023 -.00023 -.00023
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Ba2 Ca2 Cu3 Hg0.692 O8.6
 
Kopnin E, Antipov E, Capponi J, Bordet P, Chaillout C, de Brion S,
Marezio M, Bobylev A, Van Tendeloo G
 
Physica C 243 (1995) 222-232
Suppression of superconductivity in Hg-1223 and Hg-1234 by partial
replacement of Hg by carbon
_cod_database_code 1008674
_database_code_amcsd 0016560
3.86521 3.86521 15.6486 90 90 90 P4/mmm
atom  x  y     z  occ U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
Hg1   0  0    .5 .692   .029   .029  -.001      0      0      0
Ba1  .5 .5 .3276
Ca1  .5 .5 .1059
Cu1   0  0     0
Cu2   0  0 .2041
O1   .5  0     0
O2   .5  0 .1990
O3    0  0  .388
O4   .5 .5    .5  .60
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Ba2 Cu Hg0.96 O4.34
 
Alexandre E, Loureiro S, Antipov E, Bordet P, de Brion S, Capponi J, Marezio M
 
Physica C 245 (1995) 207-211
On the possibility of replacing Hg by Cu in the Hg Ba2 Cu O(4+d) phase
synthesized under high-pressure
_cod_database_code 1008675
_database_code_amcsd 0016561
3.86390 3.86390 9.4771 90 90 90 P4/mmm
atom  x  y     z occ
Hg1   0  0     0 .96
Ba1  .5 .5 .2946
Cu1   0  0    .5
O1    0  0  .211
O2    0 .5    .5
O3   .5 .5     0 .34
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Ba2 Cu Hg0.98 O4.34
 
Alexandre E, Loureiro S, Antipov E, Bordet P, de Brion S, Capponi J, Marezio M
 
Physica C 245 (1995) 207-211
On the possibility of replacing Hg by Cu in the Hg Ba2 Cu O(4+d) phase
synthesized under high-pressure
_cod_database_code 1008676
_database_code_amcsd 0016562
3.86586 3.86586 9.4764 90 90 90 P4/mmm
atom  x  y     z occ
Hg1   0  0     0 .98
Ba1  .5 .5 .2950
Cu1   0  0    .5
O1    0  0  .203
O2    0 .5    .5
O3   .5 .5     0 .34
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Au0.17 Ba2 Ca2 Cu3 Hg0.69 O8.3
 
Bordet P, Le Floch S, Capponi J, Chaillout C, Gorius M, Marezio M, Tholence J, Radaelli P
 
Physica C 262 (1996) 151-158
Gold substitution in mercury cuprate superconductors
_cod_database_code 1008771
_database_code_amcsd 0016648
3.8464 3.8464 15.739 90 90 90 P4/mmm
atom  x  y     z occ U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
Hg1   0  0     0 .69   .006   .006   .048      0      0      0
Au1   0  0     0 .17   .006   .006   .048      0      0      0
Ba1  .5 .5 .1728       .015   .015   .031      0      0      0
Ca1  .5 .5 .3978
Cu1   0  0    .5
Cu2   0  0 .2972
O1   .5  0    .5
O2   .5  0 .3004
O3    0  0 .1204       .005   .005   .056      0      0      0
O4   .5 .5     0 .30
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Au Ba2 Ca0.3 Cu2 O7 Y0.7
 
Bordet P, LeFloch S, Chaillout C, Duc F, Gorius M, Perroux M,
Capponi J, Toulemonde P, Tholence J
 
Physica C 276 (1997) 237-244
Au Ba2 (Y(1-x) Ca(x)) Cu2 O7: a new superconducting gold cuprate with
Tc above 80 K
_cod_database_code 1008814
_database_code_amcsd 0016684
3.8298 3.8420 12.111 90 90 90 Pmmm
atom   x  y    z occ
Au1    0  0    0
Ba1   .5 .5 .199
Y1    .5 .5   .5  .7
Ca1   .5 .5   .5  .3
Cu1    0  0 .363
O1     0  0 .153
O2    .5  0  .39
O3     0 .5  .38
O4   .19 .5    0  .5
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Ba2 Cu Hg0.88 O4.87 S0.18
 
Bordet P, Loureiro S, LeFloch S, Capponi J, Chaillout C, Chenavas J,
Tholence J, Antipov E, Radaelli P, Marezio M
 
Physica C 282 (1997) 65-68
High pressure synthesis and structure of the superconducting mercury
cuprates (Hg(1-x) M(x)) Ba2 Ca(n-1) Cu(n) O(2+2n+d) with M= C, S
_cod_database_code 1008817
_database_code_amcsd 0016687
3.8986 3.8986 9.2466 90 90 90 P4/mmm
atom    x     y     z  occ
Hg1     0     0     0  .88
Ba1    .5    .5 .2927
Cu1     0     0    .5
O1      0    .5    .5
O2      0     0 .2153
O3     .5    .5     0  .15
S1      0  .139     0 .045
O4   .330  .372     0 .045
O5      0 -.095  .138 .045
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Ba2 Cu3 O6.877 Y
 
Sullivan J, Bordet P, Marezio M, Takenaka K, Uchida S
 
Physical Review B48 (1993) 10638-10641
Electron-density Fourier maps of an untwinned YBa2Cu3O6.877
single crystal by x-ray-diffraction data
_cod_database_code 1008649
_database_code_amcsd 0016537
3.8184 3.8857 11.701 90 90 90 Pmmm
atom  x  y       z  occ U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
Y1   .5 .5      .5      .00479 .00526 .00610      0      0      0
Ba1  .5 .5 .185580      .00879 .00744 .00889      0      0      0
Cu1   0  0       0      .00818 .00751 .00554      0      0      0
Cu2   0  0  .35588      .00454 .00493 .00929      0      0      0
O1    0  0   .1580       .0121  .0131  .0082      0      0      0
O2   .5  0  .37877       .0051  .0082  .0125      0      0      0
O3    0 .5  .37792       .0074  .0053  .0101      0      0      0
O4    0 .5       0 .877   .027  .0105  .0131      0      0      0
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Ba2 Cu2.78 O7 Y
 
Bordet P, Chaillout C, Fournier T, Marezio M, Kaldis E, Karpinski J, Jilek E
 
Physical Review B47 (1993) 3465-3468
Evidence by x-ray diffraction for two apical oxygen sites in a copper-
deficient Y Ba2 Cu2.78 O7 crystal
_cod_database_code 1008857
_database_code_amcsd 0016723
3.8764 3.8764 11.624 90 90 90 P4/mmm
atom  x  y      z  occ U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
Y1   .5 .5     .5       .0046  .0046  .0085      0      0      0
Ba1  .5 .5 .18937       .0147  .0147  .0114      0      0      0
Cu1   0  0      0 .787  .0235  .0235  .0081      0      0      0
Cu2   0  0  .3602       .0041  .0041  .0104      0      0      0
O1    0  0   .143  .96  .0041  .0041    .09      0      0      0
O2   .5  0  .3763        .006   .011   .011      0      0      0
O3   .5  0      0  .54    .30    .28   .015      0      0      0
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Ba2 Ca2 Cu3 Hg O8.16
 
Armstrong A, David W, Gameson I, Edwards P, Capponi J, Bordet P, Marezio M
 
Physical Review B52 (1995) 15551-15557
Pressure-induced structural changes in superconducting
Hg Ba2 Ca(n-1)Cu(n) O(2n+2+d) (n=1,2,3) compounds
_cod_database_code 1008863
_database_code_amcsd 0016731
3.85159 3.85159 15.7644 90 90 90 P4/mmm
atom  x  y     z occ
Hg1   0  0     0
Ba1  .5 .5 .1696
Ca1  .5 .5 .3950
Cu1   0  0    .5
Cu2   0  0 .2986
O1    0 .5    .5
O2   .5  0 .3014
O3    0  0 .1256
O4   .5 .5     0 .16
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Ba2 Ca2 Cu3 Hg O8.16
 
Armstrong A, David W, Gameson I, Edwards P, Capponi J, Bordet P, Marezio M
 
Physical Review B52 (1995) 15551-15557
Pressure-induced structural changes in superconducting
Hg Ba2 Ca(n-1)Cu(n) O(2n+2+d) (n=1,2,3) compounds
_cod_database_code 1008864
_database_code_amcsd 0016732
3.8089 3.8089 15.400 90 90 90 P4/mmm
atom  x  y     z occ
Hg1   0  0     0
Ba1  .5 .5 .1674
Ca1  .5 .5 .3999
Cu1   0  0    .5
Cu2   0  0 .2963
O1    0 .5    .5
O2   .5  0 .3015
O3    0  0 .1265
O4   .5 .5     0 .16
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Ba2 Ca2 Cu3 Hg O8.16
 
Armstrong A, David W, Gameson I, Edwards P, Capponi J, Bordet P, Marezio M
 
Physical Review B52 (1995) 15551-15557
Pressure-induced structural changes in superconducting
Hg Ba2 Ca(n-1)Cu(n) O(2n+2+d) (n=1,2,3) compounds
_cod_database_code 1008865
_database_code_amcsd 0016733
3.7608 3.7608 15.018 90 90 90 P4/mmm
atom  x  y     z occ
Hg1   0  0     0
Ba1  .5 .5 .1651
Ca1  .5 .5 .3931
Cu1   0  0    .5
Cu2   0  0 .2934
O1    0 .5    .5
O2   .5  0 .3003
O3    0  0 .1309
O4   .5 .5     0 .16
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YBa2Cu2Cu1.77Fe.23O7.13
 
Bordet P, Hodeau J, Strobel P, Marezio M, Santoro A
 
Solid State Communications 66 (1988) 435-439
Neutron and electron diffraction study of YBa2Cu2Cu1.77Fe.23O7.13
_cod_database_code 1008426
_database_code_amcsd 0016333
3.8674 3.8674 11.6687 90 90 90 P4/mmm
atom  x  y      z  occ
Y    .5 .5     .5
Ba   .5 .5  .1855
Cu1   0  0      0  .77
Fe1   0  0      0  .23
Cu2   0  0 .35655
O1    0  0  .1575
O2   .5  0 .37803
O3    0 .5      0 .564
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H2 I3 K O9
 
Bordet P, Boucherle J, Santoro A, Marezio M
 
Solid State Ionics 21 (1986) 243-254
Crystal structure and proton conductivity of N H4 H2 (I O3)3
and K H2 (I O3)3
_cod_database_code 1008359
_database_code_amcsd 0016270
8.266 8.200 8.180 66.08 60.16 71.06 P-1
atom      x      y      z
I1   .81368 .18645 .75488
I2   .23951 .73478 .77795
I3   .30383 .20049 .78194
O1    .7755  .4272  .6010
O2    .8348  .0820  .5807
O3    .1213  .5541  .8212
O4    .4719  .6591  .6118
O5    .4647  .2309  .8519
O6    .0604  .1835  .6602
O7    .4040 -.0211  .7514
O8    .2635  .6402  .0069
O9    .1175  .1358  .0325
K1    .7233  .7202  .7623
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H2 I3 K O9
 
Bordet P, Boucherle J, Santoro A, Marezio M
 
Solid State Ionics 21 (1986) 243-254
Crystal structure and proton conductivity of N H4 H2 (I O3)3
and K H2 (I O3)3
_cod_database_code 1008360
_database_code_amcsd 0016271
8.266 8.200 8.180 66.08 60.16 71.06 P-1
atom     x      y     z occ
I1   .8141  .1865 .7547
I2   .2392  .7348 .7778
I3   .3036  .2006 .7819
O1   .7757  .4264 .6021
O2   .8351  .0821 .5803
O3   .1216  .5542 .8209
O4   .4721  .6589 .6122
O5   .4648  .2311 .8520
O6   .0601  .1841 .6600
O7   .4040 -.0211 .7513
O8   .2631  .6405 .0070
O9   .1180  .1359 .0323
K1   .7240  .7200 .7619
H1   .3608  .5260 .3668
H2   -.021   .477  .038  .5
H3    .035  -.019  .475  .5
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H6 I3 N O9
 
Bordet P, Boucherle J, Santoro A, Marezio M
 
Solid State Ionics 21 (1986) 243-254
Crystal structure and proton conductivity of N H4 H2 (I O3)3 and K H2 (I O3)3
_cod_database_code 1008704
_database_code_amcsd 0016590
8.396 8.363 8.207 65.57 60.13 70.33 P-1
atom      x      y      z
I1   .80997 .18942 .75206
I2   .24046 .73219 .77990
I3   .30239 .20097 .78134
O1    .7715  .4280  .6008
O2    .8409  .0926  .5696
O3    .1313  .5489  .8266
O4    .4703  .6598  .6133
O5    .4708  .2262  .8410
O6    .0523  .1853  .6683
O7    .3950 -.0189  .7517
O8    .2672  .6442  .0069
O9    .1242  .1406  .0341
N1    .7296  .7263  .7604
H1     .795   .783   .809
H2     .769   .731   .648
H3      .62    .81    .80
H4     .699   .618   .842
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H6 I3 N O9
 
Bordet P, Boucherle J, Santoro A, Marezio M
 
Solid State Ionics 21 (1986) 243-254
Crystal structure and proton conductivity of N H4 H2 (I O3)3 and K H2(I O3)3
_cod_database_code 1008705
_database_code_amcsd 0016591
8.396 8.363 8.207 65.57 60.13 70.33 P-1
atom     x      y     z occ
I1   .8106  .1896 .7522
I2   .2410  .7316 .7802
I3   .3023  .2008 .7818
O1   .7702  .4289 .6008
O2   .8395  .0932 .5704
O3   .1300  .5499 .8266
O4   .4704  .6600 .6137
O5   .4699  .2257 .8413
O6   .0515  .1850 .6687
O7   .3954 -.0187 .7511
O8   .2662  .6448 .0067
O9   .1236  .1402 .0346
N1   .7291  .7283 .7607
H1    .787  .7668  .813
H2   .8143  .7323  .619
H3    .616   .812 .7667
H4   .2888  .3988 .1605
H5   .3605  .5224 .3678
H6   -.026   .475  .042  .5
H7    .039  -.022  .481  .5
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Fe21.34 Li9.28 O32
 
Pernet M, Strobel P, Bonnet B, Bordet P, Chabre Y
 
Solid State Ionics 66 (1993) 259-265
Structural and electrochemical study of lithium insertion into gamma-Fe2O3
_cod_database_code 1008636
_database_code_amcsd 0016525
8.4325 8.4325 8.4325 90 90 90 *Fd3m
.125 .125 .125
atom     x     y     z  occ
Fe1     .5    .5    .5 .894
Li1     .5    .5    .5 .106
Fe2      0     0     0 .368
Li2      0     0     0 .474
Fe3   .125  .125  .125 .143
O3   .2539 .2539 .2539
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Fe21.33 Li9.07 O32
 
Pernet M, Strobel P, Bonnet B, Bordet P, Chabre Y
 
Solid State Ionics 66 (1993) 259-265
Structural and electrochemical study of lithium insertion into gamma-Fe2O3
_cod_database_code 1008637
_database_code_amcsd 0016526
8.4328 8.4328 8.4328 90 90 90 *Fd3m
.125 .125 .125
atom     x     y     z  occ
Fe1     .5    .5    .5 .919
Li1     .5    .5    .5 .081
Fe2      0     0     0 .363
Li2      0     0     0 .486
Fe3   .125  .125  .125 .103
O3   .2528 .2528 .2528
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Ba2 Cu Hg O4.34
 
Pissas M, Billon B, Charalambous M, Chaussy J, LeFloch S, Bordet P, Capponi J
 
Superconductivity: Science and Technology 10 (1997) 598-604
Single-crystal growth and characterization of the superconductor HgBa2CuO4+d
_cod_database_code 1008819
_database_code_amcsd 0016688
3.8816 3.8816 9.5163 90 90 90 P4/mmm
atom  x  y     z occ
Hg1   0  0     0
Cu1   0  0    .5
Ba1  .5 .5 .2995
O1    0  0  .214
O2   .5  0    .5
O3   .5 .5     0 .34
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Ba2 Cu Hg O4.27
 
Pissas M, Billon B, Charalambous M, Chaussy J, LeFloch S, Bordet P, Capponi J
 
Superconductivity: Science and Technology 10 (1997) 598-604
Single-crystal growth and characterization of the superconductor HgBa2CuO4+d
_cod_database_code 1008820
_database_code_amcsd 0016689
3.8792 3.8792 9.5117 90 90 90 P4/mmm
atom  x  y     z occ
Hg1   0  0     0
Cu1   0  0    .5
Ba1  .5 .5 .2991
O1    0  0  .212
O2   .5  0    .5
O3   .5 .5     0 .27
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Ba2 Cu Hg O4.01
 
Pissas M, Billon B, Charalambous M, Chaussy J, LeFloch S, Bordet P, Capponi J
 
Superconductivity: Science and Technology 10 (1997) 598-604
Single-crystal growth and characterization of the superconductor HgBa2CuO4+d
_cod_database_code 1008821
_database_code_amcsd 0016690
3.8776 3.8776 9.5005 90 90 90 P4/mmm
atom  x  y     z occ
Hg1   0  0     0
Cu1   0  0    .5
Ba1  .5 .5 .2993
O1    0  0  .211
O2   .5  0    .5
O3   .5 .5     0 .01
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Ba2 Cu Hg O4.27
 
Pissas M, Billon B, Charalambous M, Chaussy J, LeFloch S, Bordet P, Capponi J
 
Superconductivity: Science and Technology 10 (1997) 598-604
Single-crystal growth and characterization of the superconductor HgBa2CuO4+d
_cod_database_code 1008822
_database_code_amcsd 0016691
3.8793 3.8793 9.5050 90 90 90 P4/mmm
atom  x  y     z occ
Hg1   0  0     0
Cu1   0  0    .5
Ba1  .5 .5 .2984
O1    0  0  .212
O2   .5  0    .5
O3   .5 .5     0 .27
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Ba2 Cu Hg O4.24
 
Pissas M, Billon B, Charalambous M, Chaussy J, LeFloch S, Bordet P, Capponi J
 
Superconductivity: Science and Technology 10 (1997) 598-604
Single-crystal growth and characterization of the superconductor HgBa2CuO4+d
_cod_database_code 1008823
_database_code_amcsd 0016692
3.8751 3.8751 9.4852 90 90 90 P4/mmm
atom  x  y     z occ
Hg1   0  0     0
Cu1   0  0    .5
Ba1  .5 .5 .2984
O1    0  0  .207
O2   .5  0    .5
O3   .5 .5     0 .24
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Ba2 Cu Hg O4.31
 
Pissas M, Billon B, Charalambous M, Chaussy J, LeFloch S, Bordet P, Capponi J
 
Superconductivity: Science and Technology 10 (1997) 598-604
Single-crystal growth and characterization of the superconductor HgBa2CuO4+d
_cod_database_code 1008824
_database_code_amcsd 0016693
3.8784 3.8784 9.4903 90 90 90 P4/mmm
atom  x  y     z occ
Hg1   0  0     0
Cu1   0  0    .5
Ba1  .5 .5 .2983
O1    0  0  .207
O2   .5  0    .5
O3   .5 .5     0 .31
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View JMOL 3-D Structure (permalink)
 
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Total number of retrieved datasets: 72
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