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Whitlockite |
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Tsirlin A A, Dikarev E V, Shpanchenko R V, Antipov E V |
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Acta Crystallographica C62 (2006) i13-i15 |
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A new whitlockite, Ca8.42Na1.16V(PO4)7 |
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Locality: synthetic |
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_database_code_amcsd 0010333 |
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10.3273 10.3273 37.098 90 90 120 R3c |
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atom x y z occ Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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Ca1 .47745 .94303 .366928 .936 .00863 .00882 .00833 .0090 .00449 .00078 .00014 |
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Ca2 .20426 .82509 .499885 .936 .00806 .00893 .00759 .00776 .00422 .00085 -.00043 |
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Ca3 .79266 .60531 .426576 .936 .00783 .0059 .0109 .0074 .00476 -.00024 .00287 |
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Na1 0 0 .45676 .29 .0116 .0122 .0122 .0105 .0061 0 0 |
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Na2 .79266 .60531 .426576 .29 .00783 .0059 .0109 .0074 .00476 -.00024 .00287 |
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V 1/3 2/3 .435576 .00602 .00558 .00558 .0069 .00279 0 0 |
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P1 2/3 1/3 .36911 .00679 .0055 .0055 .0094 .00274 0 0 |
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P2 .48571 .47541 .465697 .00599 .0062 .0061 .0064 .00367 .0001 .00009 |
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P3 .17400 .86029 .403712 .00643 .0060 .0063 .0072 .00322 .00003 .00021 |
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O1 2/3 1/3 .41030 .0115 .0124 .0124 .0096 .0062 0 0 |
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O2 .42872 .83736 .47201 .0096 .0070 .0070 .0137 .0028 .0006 .0019 |
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O3 .51579 .47258 .42569 .0087 .0091 .0094 .0072 .0043 .0002 -.0001 |
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O4 .27556 .99779 .38046 .0085 .0103 .0089 .0071 .0054 .0008 .0017 |
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O5 .24821 .75839 .40139 .0103 .0086 .0071 .0162 .0048 .0001 -.0004 |
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O6 .01562 .76711 .38913 .0120 .0066 .0143 .0128 .0033 -.0022 .0013 |
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O7 .63333 .55003 .48613 .0120 .0091 .0147 .0106 .0048 -.0031 -.0008 |
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O8 .52275 .32709 .35553 .0140 .0091 .0129 .0214 .0066 -.0046 -.0049 |
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O9 .17915 .91481 .44209 .0138 .0145 .0162 .0084 .0059 .0004 -.0006 |
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O10 .37735 .31579 .47842 .0106 .0126 .0080 .0105 .0045 .0018 .0001 |
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| Download AMC data (View Text File)
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Bi2 K1.4 O7 Sr1.6 |
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Pshirkov J, Kazakov S, Bougerol-Chaillout C, Bordet P, Capponi J, |
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Putilin S, Antipov E |
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Journal of Solid State Chemistry 144 (1999) 405-408 |
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A new layered bismuthate (Sr,K)3 Bi2 O7: synthesis and crystal structure |
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_cod_database_code 1009011 |
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_database_code_amcsd 0016873 |
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4.1549 4.1549 21.82729 90 90 90 I4/mmm |
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atom x y z occ |
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Sr1 0 0 .5 |
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Sr2 0 0 .3066 .3 |
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K1 0 0 .3066 .7 |
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Bi1 0 0 .0987 |
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O1 0 0 0 |
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O2 0 .5 .0850 |
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O3 0 0 .193 |
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| Download AMC data (View Text File)
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View JMOL 3-D Structure
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Bi O3 Sr |
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Kazakov S, Chaillout C, Bordet P, Capponi J, Nunez-Regueiro M, |
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Rysak A, Tholence J, Radaelli P, Putilin S, Antipov E |
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Nature (London) 390 (1997) 148-150 |
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Discovery of a second family of bismuth-oxide-based superconductors |
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_cod_database_code 1008815 |
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_database_code_amcsd 0016685 |
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5.9480 6.0951 8.4854 90 90.063 90 P2_1/n |
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atom x y z |
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Sr1 -.0152 .5455 .251 |
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Bi1 0 0 0 |
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Bi2 0 0 .5 |
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O1 .4056 .4617 .241 |
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O2 .284 .190 .546 |
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O3 .187 .714 .556 |
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| Download AMC data (View Text File)
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View JMOL 3-D Structure
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Bi K0.56 O3 Sr0.44 |
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Kazakov S, Chaillout C, Bordet P, Capponi J, Nunez-Regueiro M, |
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Rysak A, Tholence J, Radaelli P, Putilin S, Antipov E |
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Nature (London) 390 (1997) 148-150 |
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Discovery of a second family of bismuth-oxide-based superconductors |
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_cod_database_code 1008816 |
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_database_code_amcsd 0016686 |
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5.9416 5.9416 8.4394 90 90 90 I4/mcm |
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atom x y z occ U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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Sr1 0 .5 .75 .44 |
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K1 0 .5 .75 .56 |
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Bi1 0 0 0 |
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O1 0 0 .25 .033 .033 .009 0 0 0 |
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O2 .2219 .7219 0 .011 .011 .060 0 0 0 |
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| Download AMC data (View Text File)
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View JMOL 3-D Structure
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Ba2 Ca2 Cu3 Hg0.692 O8.6 |
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Kopnin E, Antipov E, Capponi J, Bordet P, Chaillout C, de Brion S, |
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Marezio M, Bobylev A, Van Tendeloo G |
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Physica C 243 (1995) 222-232 |
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Suppression of superconductivity in Hg-1223 and Hg-1234 by partial |
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replacement of Hg by carbon |
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_cod_database_code 1008674 |
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_database_code_amcsd 0016560 |
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3.86521 3.86521 15.6486 90 90 90 P4/mmm |
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atom x y z occ U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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Hg1 0 0 .5 .692 .029 .029 -.001 0 0 0 |
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Ba1 .5 .5 .3276 |
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Ca1 .5 .5 .1059 |
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Cu1 0 0 0 |
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Cu2 0 0 .2041 |
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O1 .5 0 0 |
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O2 .5 0 .1990 |
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O3 0 0 .388 |
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O4 .5 .5 .5 .60 |
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| Download AMC data (View Text File)
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View JMOL 3-D Structure
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Ba2 Cu Hg0.96 O4.34 |
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Alexandre E, Loureiro S, Antipov E, Bordet P, de Brion S, Capponi J, Marezio M |
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Physica C 245 (1995) 207-211 |
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On the possibility of replacing Hg by Cu in the Hg Ba2 Cu O(4+d) phase |
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synthesized under high-pressure |
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_cod_database_code 1008675 |
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_database_code_amcsd 0016561 |
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3.86390 3.86390 9.4771 90 90 90 P4/mmm |
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atom x y z occ |
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Hg1 0 0 0 .96 |
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Ba1 .5 .5 .2946 |
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Cu1 0 0 .5 |
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O1 0 0 .211 |
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O2 0 .5 .5 |
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O3 .5 .5 0 .34 |
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| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
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Ba2 Cu Hg0.98 O4.34 |
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Alexandre E, Loureiro S, Antipov E, Bordet P, de Brion S, Capponi J, Marezio M |
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Physica C 245 (1995) 207-211 |
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On the possibility of replacing Hg by Cu in the Hg Ba2 Cu O(4+d) phase |
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synthesized under high-pressure |
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_cod_database_code 1008676 |
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_database_code_amcsd 0016562 |
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3.86586 3.86586 9.4764 90 90 90 P4/mmm |
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atom x y z occ |
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Hg1 0 0 0 .98 |
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Ba1 .5 .5 .2950 |
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Cu1 0 0 .5 |
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O1 0 0 .203 |
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O2 0 .5 .5 |
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O3 .5 .5 0 .34 |
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| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
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Ba2 Cu Hg0.88 O4.87 S0.18 |
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Bordet P, Loureiro S, LeFloch S, Capponi J, Chaillout C, Chenavas J, |
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Tholence J, Antipov E, Radaelli P, Marezio M |
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Physica C 282 (1997) 65-68 |
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High pressure synthesis and structure of the superconducting mercury |
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cuprates (Hg(1-x) M(x)) Ba2 Ca(n-1) Cu(n) O(2+2n+d) with M= C, S |
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_cod_database_code 1008817 |
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_database_code_amcsd 0016687 |
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3.8986 3.8986 9.2466 90 90 90 P4/mmm |
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atom x y z occ |
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Hg1 0 0 0 .88 |
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Ba1 .5 .5 .2927 |
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Cu1 0 0 .5 |
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O1 0 .5 .5 |
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O2 0 0 .2153 |
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O3 .5 .5 0 .15 |
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S1 0 .139 0 .045 |
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O4 .330 .372 0 .045 |
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O5 0 -.095 .138 .045 |
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| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
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