|
Ilvaite |
 |
Ghose S, Hewat A W, Marezio M |
| |
Physics and Chemistry of Minerals 11 (1984) 67-74 |
|
A neutron powder diffraction study of the crystal and |
|
magnetic structures of ilvaite from 305 K to 5 K - a mixed |
|
valence iron silicate with an electronic transition |
|
Sample: T = 5 K |
|
_database_code_amcsd 0007361 |
|
13.0229 8.7977 5.8428 90 90.234 90 P2_1/a |
|
atom x y z occ Biso |
|
Ca .8134 .3705 .7313 1.90 |
|
FeM11 .8890 .0554 .0101 .48 |
|
FeM12 .8896 .0470 .4944 .48 |
|
FeM2 .9410 .7438 .2416 .925 .63 |
|
MnM2 .9410 .7438 .2416 .075 .63 |
|
Si1 .9649 .3681 .2223 .56 |
|
Si2 .6792 .2291 .2561 .56 |
|
O1 .0102 .0285 .7339 .90 |
|
O21 .9379 .2731 .0111 .90 |
|
O22 .9339 .2725 .4853 .90 |
|
O5 .5857 .1030 .2607 .90 |
|
O6 .6004 .0260 .7526 .90 |
|
O3 .7784 .1086 .2639 .90 |
|
O41 .6670 .3280 .0159 .90 |
|
O42 .6716 .3368 .4790 .90 |
|
O7 .7977 .1051 .7381 .90 |
|
H .7336 .0610 .7386 1.48 |
|
|
| Download AMC data (View Text File)
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Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Ilvaite |
|
Ghose S, Hewat A W, Marezio M |
| |
Physics and Chemistry of Minerals 11 (1984) 67-74 |
|
A neutron powder diffraction study of the crystal and |
|
magnetic structures of ilvaite from 305 K to 5 K - a mixed |
|
valence iron silicate with an electronic transition |
|
Sample: T = 80 K |
|
_database_code_amcsd 0007362 |
|
13.0230 8.7994 5.8422 90 90.231 90 P2_1/a |
|
atom x y z occ Biso |
|
Ca .8128 .3693 .7364 1.67 |
|
FeM11 .8888 .0553 .0088 .975 .48 |
|
MnM11 .8888 .0553 .0088 .025 .48 |
|
FeM12 .8889 .0471 .4920 .95 .48 |
|
MnM12 .8889 .0471 .4920 .05 .48 |
|
FeM2 .9413 .7426 .2437 .9 .52 |
|
MnM2 .9413 .7426 .2437 .1 .52 |
|
Si1 .9623 .3662 .2261 .80 |
|
Si2 .6784 .2300 .2540 .80 |
|
O1 .0098 .0291 .7319 1.01 |
|
O21 .9380 .2730 .0139 1.01 |
|
O22 .9343 .2750 .4863 1.01 |
|
O5 .5853 .1028 .2606 1.01 |
|
O6 .6006 .0248 .7525 1.01 |
|
O3 .7781 .1087 .2586 1.01 |
|
O41 .6676 .3307 .0167 1.01 |
|
O42 .6726 .3334 .4770 1.01 |
|
O7 .7956 .1047 .7380 1.01 |
|
H .7375 .0605 .7412 1.62 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Ilvaite |
|
Ghose S, Hewat A W, Marezio M |
| |
Physics and Chemistry of Minerals 11 (1984) 67-74 |
|
A neutron powder diffraction study of the crystal and |
|
magnetic structures of ilvaite from 305 K to 5 K - a mixed |
|
valence iron silicate with an electronic transition |
|
Sample: T = 150 K |
|
_database_code_amcsd 0007363 |
|
13.0244 8.8006 5.8445 90 90.233 90 P2_1/a |
|
atom x y z occ Biso |
|
Ca .8141 .3683 .7489 2.49 |
|
FeM11 .8883 .0520 .0101 .925 .66 |
|
MnM11 .8883 .0520 .0101 .075 .66 |
|
FeM12 .8904 .0502 .4891 .975 .66 |
|
MnM12 .8904 .0502 .4891 .025 .66 |
|
FeM2 .9414 .7444 .2496 .9 .54 |
|
MnM2 .9414 .7444 .2496 .1 .54 |
|
Si1 .9596 .3675 .2426 1.04 |
|
Si2 .6773 .2296 .2471 1.04 |
|
O1 .0066 .0262 .7319 1.46 |
|
O21 .9376 .2727 .0117 1.46 |
|
O22 .9333 .2731 .4856 1.46 |
|
O5 .5855 .1036 .2584 1.46 |
|
O6 .6002 .0271 .7520 1.46 |
|
O3 .7776 .1078 .2562 1.46 |
|
O41 .6684 .3312 .0162 1.46 |
|
O42 .6721 .3311 .4789 1.46 |
|
O7 .7961 .1060 .7425 1.46 |
|
H .7377 .0607 .7378 2.04 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Ilvaite |
|
Ghose S, Hewat A W, Marezio M |
| |
Physics and Chemistry of Minerals 11 (1984) 67-74 |
|
A neutron powder diffraction study of the crystal and |
|
magnetic structures of ilvaite from 305 K to 5 K - a mixed |
|
valence iron silicate with an electronic transition |
|
Sample: T = 305 K |
|
_database_code_amcsd 0007364 |
|
13.0207 8.8121 5.8609 90 90.249 90 P2_1/a |
|
atom x y z occ Biso |
|
Ca .8092 .3662 .7558 1.63 |
|
FeM11 .8890 .0494 .0095 .95 .63 |
|
MnM11 .8890 .0494 .0095 .05 .63 |
|
FeM12 .8900 .0548 .4903 .95 .63 |
|
MnM12 .8900 .0548 .4903 .05 .63 |
|
FeM2 .9406 .7396 .2481 .85 .00 |
|
MnM2 .9406 .7396 .2481 .15 .00 |
|
Si1 .9585 .3669 .2451 1.57 |
|
Si2 .6785 .2260 .2464 1.57 |
|
O1 .0085 .0306 .7309 1.57 |
|
O21 .9348 .2736 .0106 1.57 |
|
O22 .9363 .2751 .4795 1.57 |
|
O5 .5854 .1004 .2605 1.57 |
|
O6 .6006 .0214 .7543 1.57 |
|
O3 .7770 .1098 .2545 1.57 |
|
O41 .6721 .3277 .0191 1.57 |
|
O42 .6709 .3320 .4771 1.57 |
|
O7 .7963 .1069 .7492 1.57 |
|
H .7355 .0621 .7402 3.06 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Ba S3 V |
| |
Ghedira M, Chenavas J, Sayetat F, Marezio M, Massenet O, Mercier J |
 |
Acta Crystallographica B37 (1981) 1491-1496 |
|
Structural aspects of the hexagonal to orthorhombic transition in |
|
stoichiometric Ba V S3 |
|
_cod_database_code 1008062 |
|
_database_code_amcsd 0016004 |
|
6.7283 6.7283 5.6263 90 90 120 P6_3/mmc |
|
atom x y z U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
Ba1 1/3 2/3 .75 .01006 .01006 .01320 .00503 0 0 |
|
V1 0 0 0 .0266 .0266 .0113 .0133 0 0 |
|
S1 .16531 .33062 .25 .0105 .0077 .0138 .0038 0 0 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Rh6 Sn18.4 Tb4.6 |
| |
Miraglia S, Hodeau J, de Bergevin F, Marezio M |
|
Acta Crystallographica B43 (1987) 76-83 |
|
Structural studies by electron and X-ray diffraction of the disordered |
|
phases II: (Sn1-xTbx)Tb4Rh6Sn18 and (Sn1-xDyx)Dy4Os6Sn18 |
|
_cod_database_code 1008323 |
|
_database_code_amcsd 0016238 |
|
13.772 13.772 13.772 90 90 90 Fm3m |
|
atom x y z occ |
|
Sn1 .5 .5 .5 .4 |
|
Tb1 .5 .5 .5 .6 |
|
Tb2 .1371 .1371 .1371 .5 |
|
Sn2 .0876 .0876 .0876 .5 |
|
Sn3 .1745 .1745 .5131 .5 |
|
Sn4 .25 .25 .25 |
|
Rh1 .2447 0 0 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Rh6 Sn17.6 Tb5 |
| |
Miraglia S, Hodeau J, de Bergevin F, Marezio M |
|
Acta Crystallographica B43 (1987) 76-83 |
|
Structural studies by electron and X-ray diffraction of the disordered |
|
phases II: (Sn1-xTbx)Tb4Rh6Sn18 and (Sn1-xDyX)Dy4Os6Sn18 |
|
_cod_database_code 1008324 |
|
_database_code_amcsd 0016239 |
|
13.772 13.772 27.544 90 90 90 I4_1/acd |
|
atom x y z occ |
|
Tb1 0 0 .25 |
|
Tb2 .1380 .1364 -.0685 |
|
Sn1 .0850 .0898 .0438 |
|
Sn2 .179 .179 .25 |
|
Sn3 .331 .331 .25 |
|
Sn4 .3231 .0115 .0870 |
|
Sn5 -.005 .3271 .0875 |
|
Sn6 .25 .205 .125 .8 |
|
Rh1 0 0 .1225 |
|
Rh2 .245 .002 0 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Rh6 Sn18 Tb5 |
| |
Miraglia S, Hodeau J, de Bergevin F, Marezio M, Espinosa G |
|
Acta Crystallographica B43 (1987) 76-83 |
|
Structural studies by electron and X-ray diffraction of the disordered |
|
phases II':(Sn$/1-XtbX)Tb4Rh6Sn18 And (Sn$/1-XdyX)Dy4Os6Sn18 |
|
_cod_database_code 1008325 |
|
_database_code_amcsd 0016240 |
|
13.772 13.772 27.544 90 90 90 I4_1/acd |
|
atom x y z occ |
|
Tb1 0 0 .25 |
|
Tb2 .1380 .1364 -.0685 |
|
Sn1 .0850 .0898 .0438 |
|
Sn2 .179 .179 .25 |
|
Sn3 .331 .331 .25 |
|
Sn4 .3231 .0115 .0870 |
|
Sn5 -.005 .3271 .0875 |
|
Sn6 .25 .205 .125 .8 |
|
Rh1 0 0 .1225 |
|
Rh2 .245 .002 0 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Rh6 Sn18.4 Tb4.6 |
| |
Miraglia S, Hodeau J, de Bergevin F, Marezio M, Espinosa G |
|
Acta Crystallographica B43 (1987) 76-83 |
|
Structural studies by electron and X-ray diffraction of the disordered |
|
phases II': (Sn1-x Tbx) Tb4 Rh6 Sn18 and (Sn1-x Dyx) Dy4 Os6 Sn18 |
|
_cod_database_code 1008694 |
|
_database_code_amcsd 0016580 |
|
13.772 13.772 13.772 90 90 90 Fm3m |
|
atom x y z occ |
|
Sn1 .5 .5 .5 .4 |
|
Tb1 .5 .5 .5 .6 |
|
Tb2 .1371 .1371 .1371 .5 |
|
Sn2 .0876 .0876 .0876 .5 |
|
Sn3 .1745 .1745 .5131 .5 |
|
Sn4 .25 .25 .25 |
|
Rh1 .2447 0 0 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Cu O6 Pt Sr3 |
| |
Hodeau J, Tu H, Bordet P, Fournier T, Strobel P, Marezio M, Chandrashekhar G |
|
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 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Ba2 Cu3 O7 Y |
| |
Capponi J, Chaillout C, Hewat A, Lejay P, Marezio M, Nguyen N, Raveau B, |
|
Soubeyroux J, Tholence J, Tournier R |
| |
Europhysics Letters 3 (1987) 1301-1307 |
|
Structure of the 100 K Superconductor Ba2 Y Cu3 O7 between (5-300)K by |
|
Neutron Powder Diffraction |
|
_cod_database_code 1001452 |
|
_database_code_amcsd 0012633 |
|
3.8128 3.8806 11.6303 90 90 90 Pmmm |
|
atom x y z |
|
Ba1 .5 .5 .1826 |
|
Y1 .5 .5 .5 |
|
Cu1 0 0 0 |
|
Cu2 0 0 .3542 |
|
O1 0 0 .1595 |
|
O2 .5 0 .3773 |
|
O3 0 .5 .3769 |
|
O4 0 .5 0 |
|
|
| Download AMC data (View Text File)
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Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Ba2 Cu3 O7 Y |
| |
Capponi J, Chaillout C, Hewat A, Lejay P, Marezio M, Nguyen N, Raveau B, |
|
Soubeyroux J, Tholence J, Tournier R |
| |
Europhysics Letters 3 (1987) 1301-1307 |
|
Structure of the 100 K Superconductor Ba2 Y Cu3 O7 between (5-300)K by |
|
Neutron Powder Diffraction |
|
_cod_database_code 1001453 |
|
_database_code_amcsd 0012634 |
|
3.8124 3.8807 11.6303 90 90 90 Pmmm |
|
atom x y z |
|
Ba1 .5 .5 .1830 |
|
Y1 .5 .5 .5 |
|
Cu1 0 0 0 |
|
Cu2 0 0 .3543 |
|
O1 0 0 .1592 |
|
O2 .5 0 .3764 |
|
O3 0 .5 .3773 |
|
O4 0 .5 0 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Ba2 Cu3 O7 Y |
| |
Capponi J, Chaillout C, Hewat A, Lejay P, Marezio M, Nguyen N, Raveau B, |
|
Soubeyroux J, Tholence J, Tournier R |
| |
Europhysics Letters 3 (1987) 1301-1307 |
|
Structure of the 100 K Superconductor Ba2 Y Cu3 O7 between (5-300)K by |
|
Neutron Powder Diffraction |
|
_cod_database_code 1001454 |
|
_database_code_amcsd 0012635 |
|
3.8131 3.8806 11.6329 90 90 90 Pmmm |
|
atom x y z |
|
Ba1 .5 .5 .1827 |
|
Y1 .5 .5 .5 |
|
Cu1 0 0 0 |
|
Cu2 0 0 .3547 |
|
O1 0 0 .1590 |
|
O2 .5 0 .3771 |
|
O3 0 .5 .3773 |
|
O4 0 .5 0 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Ba2 Cu3 O7 Y |
| |
Capponi J, Chaillout C, Hewat A, Lejay P, Marezio M, Nguyen N, Raveau B, |
|
Soubeyroux J, Tholence J, Tournier R |
| |
Europhysics Letters 3 (1987) 1301-1307 |
|
Structure of the 100 K Superconductor Ba2 Y Cu3 O7 between (5-300)K by |
|
Neutron Powder Diffraction |
|
_cod_database_code 1001455 |
|
_database_code_amcsd 0012636 |
|
3.8141 3.8812 11.6395 90 90 90 Pmmm |
|
atom x y z |
|
Ba1 .5 .5 .1827 |
|
Y1 .5 .5 .5 |
|
Cu1 0 0 0 |
|
Cu2 0 0 .3545 |
|
O1 0 0 .1588 |
|
O2 .5 0 .3775 |
|
O3 0 .5 .3770 |
|
O4 0 .5 0 |
|
|
| Download AMC data (View Text File)
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Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Ba2 Cu3 O7 Y |
| |
Capponi J, Chaillout C, Hewat A, Lejay P, Marezio M, Nguyen N, Raveau B, |
|
Soubeyroux J, Tholence J, Tournier R |
| |
Europhysics Letters 3 (1987) 1301-1307 |
|
Structure of the 100 K Superconductor Ba2 Y Cu3 O7 between (5-300)K by |
|
Neutron Powder Diffraction |
|
_cod_database_code 1001456 |
|
_database_code_amcsd 0012637 |
|
3.8164 3.8824 11.6546 90 90 90 Pmmm |
|
atom x y z |
|
Ba1 .5 .5 .1841 |
|
Y1 .5 .5 .5 |
|
Cu1 0 0 0 |
|
Cu2 0 0 .3547 |
|
O1 0 0 .1587 |
|
O2 .5 0 .3768 |
|
O3 0 .5 .3776 |
|
O4 0 .5 0 |
|
|
| Download AMC data (View Text File)
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Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Ba2 Cu3 O7 Y |
| |
Capponi J, Chaillout C, Hewat A, Lejay P, Marezio M, Nguyen N, Raveau B, |
|
Soubeyroux J, Tholence J, Tournier R |
| |
Europhysics Letters 3 (1987) 1301-1307 |
|
Structure of the 100 K Superconductor Ba2 Y Cu3 O7 between (5-300)K by |
|
Neutron Powder Diffraction |
|
_cod_database_code 1001457 |
|
_database_code_amcsd 0012638 |
|
3.8206 3.8851 11.6757 90 90 90 Pmmm |
|
atom x y z |
|
Ba1 .5 .5 .1841 |
|
Y1 .5 .5 .5 |
|
Cu1 0 0 0 |
|
Cu2 0 0 .3549 |
|
O1 0 0 .1581 |
|
O2 .5 0 .3779 |
|
O3 0 .5 .3777 |
|
O4 0 .5 0 |
|
|
| Download AMC data (View Text File)
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Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
LiAlO2 |
| |
Marezio M, Remeika J P |
| |
Journal of Chemical Physics 44 (1966) 3143-3144 |
|
High-pressure synthesis and crystal structure of alpha-LiAlO2 |
|
_database_code_amcsd 0012984 |
|
2.8003 2.8003 14.216 90 90 120 R-3m |
|
atom x y z |
|
Li 0 0 0 |
|
Al 0 0 .5 |
|
O 0 0 .2375 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
LiBO2 |
| |
Marezio M, Remeika J P |
| |
Journal of Chemical Physics 44 (1966) 3348-3353 |
|
Polymorphism of LiMO2 compounds and high-pressure single-crystal synthetis of LiBO2 |
|
Note: this is the gamma phase, synthesized at 15 kbar and 950 C |
|
_database_code_amcsd 0012985 |
|
4.1961 4.1961 6.5112 90 90 90 I-42d |
|
atom x y z B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Li 0 0 .5 .0114 .0114 .0105 0 0 0 |
|
B 0 0 0 .0039 .0039 .0015 0 0 0 |
|
O .1574 .25 .125 .0039 .0043 .0026 0 0 -.0003 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Nb Se3 |
| |
Hodeau J, Marezio M, Roucau C, Ayroles R, Meerschaut A, Rouxel J, Monceau P |
| |
Journal of Physics C: Solid State Physics 11 (1978) 4117-4134 |
|
Charge density waves in Nb Se3 at 145 K: Crystal structures x-ray and |
|
electron diffraction studies |
|
_cod_database_code 1009037 |
|
_database_code_amcsd 0016898 |
|
10.009 3.4805 15.629 90 109.47 90 P2_1/m |
|
atom x y z |
|
Nb1 .6532 .25 .1185 |
|
Nb2 .3162 .75 .2059 |
|
Nb3 .2942 .25 .4613 |
|
Se1 .4421 .75 .0665 |
|
Se2 .8344 .75 .0877 |
|
Se3 .8035 .75 .2390 |
|
Se4 .1644 .25 .0869 |
|
Se5 .1788 .25 .2759 |
|
Se6 .5273 .25 .2488 |
|
Se7 .0826 .75 .4246 |
|
Se8 .4441 .75 .4054 |
|
Se9 .2443 .75 .5755 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Nb Se3 |
| |
Hodeau J, Marezio M, Roucau C, Ayroles R, Meerschaut A, Rouxel J, Monceau P |
| |
Journal of Physics C: Solid State Physics 11 (1978) 4117-4134 |
|
Charge density waves in Nb Se3 at 145 K: Crystal structures X-Ray and |
|
electron diffraction studies |
|
_cod_database_code 1009061 |
|
_database_code_amcsd 0016922 |
|
9.984 3.4831 15.591 90 109.47 90 P2_1/m |
|
atom x y z |
|
Nb1 .652 .25 .1177 |
|
Nb2 .687 .25 .7946 |
|
Nb3 .296 .25 .4611 |
|
Se1 .556 .25 .9336 |
|
Se2 .17 .25 .9124 |
|
Se3 .197 .25 .7617 |
|
Se4 .162 .25 .0861 |
|
Se5 .178 .25 .277 |
|
Se6 .53 .25 .2507 |
|
Se7 .915 .25 .5748 |
|
Se8 .557 .25 .5939 |
|
Se9 .755 .25 .4234 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Ba S3 V |
| |
Ghedira M, Anne M, Chenavas J, Marezio M, Sayetat F |
| |
Journal of Physics C: Solid State Physics 19 (1986) 6489-6503 |
|
Powder neutron diffraction studies of the low-temperature phase |
|
transitions in stoichiometric Ba V S3 |
|
_cod_database_code 1008374 |
|
_database_code_amcsd 0016284 |
|
6.7572 11.4866 5.5994 90 90 90 Cmcm |
|
atom x y z |
|
Ba1 0 .3364 .25 |
|
V1 0 0 0 |
|
S1 0 .8303 .25 |
|
S2 .2436 .0835 .25 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Ba S3 V |
| |
Ghedira M, Anne M, Chenavas J, Marezio M, Sayetat F |
| |
Journal of Physics C: Solid State Physics 19 (1986) 6489-6503 |
|
Powder neutron diffraction studies of the low-temperature phase |
|
transitions in stoichiometric Ba V S3 |
|
_cod_database_code 1008375 |
|
_database_code_amcsd 0016285 |
|
6.7572 11.4866 5.5994 90 90 90 Cmc2_1 |
|
atom x y z |
|
Ba1 0 .3364 .25 |
|
V1 0 .021 -.001 |
|
S1 0 .8302 .237 |
|
S2 .2442 .0834 .258 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Ba S3 V |
| |
Ghedira M, Anne M, Chenavas J, Marezio M, Sayetat F |
| |
Journal of Physics C: Solid State Physics 19 (1986) 6489-6503 |
|
Powder neutron diffraction studies of the low-temperature phase |
|
transitions in stoichiometric Ba V S3 |
|
_cod_database_code 1008376 |
|
_database_code_amcsd 0016286 |
|
6.7572 11.4866 5.5994 90 90 90 C222_1 |
|
atom x y z |
|
Ba1 0 .3363 .25 |
|
V1 -.012 0 0 |
|
S1 0 .8303 .25 |
|
S2 .2442 .0835 .2613 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Ba S3 V |
| |
Ghedira M, Anne M, Chenavas J, Marezio M, Sayetat F |
| |
Journal of Physics C: Solid State Physics 19 (1986) 6489-6503 |
|
Powder neutron diffraction studies of the low-temperature phase |
|
transitions in stoichiometric Ba V S3 |
|
_cod_database_code 1008377 |
|
_database_code_amcsd 0016287 |
|
6.7192 6.7192 5.6188 90 90 120 P6_3/mmc |
|
atom x y z U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
S1 .1655 .331 .25 .0192 .0139 .0251 .0080 0 0 |
|
V1 0 0 0 .0565 .0565 .0067 .0283 0 0 |
|
Ba1 1/3 2/3 .25 .0223 .0223 .0272 .0111 0 0 |
|
|
| Download AMC data (View Text File)
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|
| |
|
Fe0.75 O4 V1.25 |
| |
Muller J, Joubert J, Marezio M |
| |
Journal of Solid State Chemistry 18 (1976) 357-362 |
|
Etude des phases du systeme Fe V O4 - V O2, obtenues par synthese |
|
hydrothermale a 70 kbar et 1273k |
|
_cod_database_code 1008070 |
|
_database_code_amcsd 0016012 |
|
4.49 5.55 4.88 90 90 90 P-1 |
|
atom x y z occ |
|
V1 .9996 .1700 .2524 .625 |
|
Fe1 .9996 .1700 .2524 .375 |
|
V2 .4997 .6697 .2475 .625 |
|
Fe2 .4997 .6697 .2475 .375 |
|
O1 .2659 .3790 .4160 |
|
O2 .2306 .1190 .9151 |
|
O3 .2658 .6215 .9154 |
|
O4 .7635 .1206 .5848 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Cu3 Mn4 O12 Th |
| |
Deschizeaux M, Loubert J, Vegas A, Collomb A, Chenavas J, Marezio M |
| |
Journal of Solid State Chemistry 19 (1976) 45-51 |
|
Synthetis and crystal structure of (Th Cu3) ((Mn2)^3+^ (Mn2)^4+^)O12, |
|
a new ferrimagnetic Perovskite-like compound |
|
_cod_database_code 1008192 |
|
_database_code_amcsd 0016129 |
|
7.359 7.359 7.359 90 90 90 Im3 |
|
atom x y z |
|
Th1 0 0 0 |
|
Cu1 0 .5 .5 |
|
Mn1 .25 .25 .25 |
|
O1 .2988 .1771 0 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
O7 V4 |
| |
Hodeau J, Marezio M |
| |
Journal of Solid State Chemistry 23 (1978) 253-263 |
|
The crystal structure of V4 O7 at 120K |
|
_cod_database_code 1008024 |
|
_database_code_amcsd 0015971 |
|
5.509 7.008 12.256 95.10 95.17 109.25 A-1 |
|
atom x y z |
|
V1 .2146 .1468 .0629 |
|
V2 .2230 .6550 .0671 |
|
V3 .6822 .4403 .1996 |
|
V4 .6874 .9419 .2018 |
|
O1 .1005 .8576 .0105 |
|
O2 .5864 .7958 .0545 |
|
O3 .8549 .4932 .0836 |
|
O4 .3271 .4367 .1373 |
|
O5 .5257 .1433 .1642 |
|
O6 .0309 .0641 .1982 |
|
O7 .2955 .7922 .2243 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
O7 V4 |
| |
Hodeau J, Marezio M |
| |
Journal of Solid State Chemistry 23 (1978) 253-263 |
|
The crystal structure of V4 O7 at 120K |
|
_cod_database_code 1008025 |
|
_database_code_amcsd 0015972 |
|
5.503 6.997 12.256 94.86 95.17 109.39 A-1 |
|
atom x y z |
|
V1 .2022 .1404 .06216 |
|
V2 .2362 .6540 .06961 |
|
V3 .6859 .4406 .19785 |
|
V4 .6797 .9401 .19961 |
|
O1 .1072 .8538 .0136 |
|
O2 .5929 .7927 .0466 |
|
O3 .8574 .4935 .0861 |
|
O4 .3312 .4349 .1373 |
|
O5 .5244 .1453 .1641 |
|
O6 .0415 .0663 .1944 |
|
O7 .2956 .7931 .2244 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Fe O8 V3 |
| |
Muller J, Joubert J, Marezio M |
| |
Journal of Solid State Chemistry 27 (1979) 191-199 |
|
Synthese et structure crystalline d'un nouvel oxyde mixte "FeV3O8" |
|
(Fex V1-x O2; x=approximately 0.25) |
|
_cod_database_code 1008165 |
|
_database_code_amcsd 0016105 |
|
12.129 3.679 6.547 90 106.85 90 C2/m |
|
atom x y z occ |
|
Fe1 .30749 0 .72232 .5 |
|
V1 .39847 0 .30474 |
|
V2 .30749 0 .72232 .5 |
|
O1 .3678 0 .9882 |
|
O2 .2323 0 .3438 |
|
O3 .4404 0 .6308 |
|
O4 .01389 0 .7108 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Fe H0.5 O6 V2 |
| |
Muller J, Joubert J, Marezio M |
| |
Journal of Solid State Chemistry 27 (1979) 367-382 |
|
Synthese et structure cristalline d'un nouvel oxyde mixte FeV2O6H0.5. |
|
Relation avec la structure type Diaspore |
|
_cod_database_code 1008047 |
|
_database_code_amcsd 0015989 |
|
4.891 9.553 8.786 90 90 90 P2_12_12_1 |
|
atom x y z occ |
|
Fe1 .1531 .1449 .0868 .5 |
|
V1 .1531 .1449 .0868 .5 |
|
V2 .1498 .1465 .7488 .5 |
|
Fe2 .1498 .1465 .7488 .5 |
|
V3 -.1462 .0540 .4136 |
|
O1 .028 .0063 .252 |
|
O2 .039 .0164 .583 |
|
O3 -.030 .0260 .919 |
|
O4 .180 -.2727 .100 |
|
O5 .157 -.2304 .418 |
|
O6 .147 -.243 .745 |
|
H1 .24 .32 .33 .5 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
O7 Ti4 |
| |
Hodeau J, Marezio M |
| |
Journal of Solid State Chemistry 29 (1979) 47-62 |
|
Structural aspects of the metal-insulator transition in (Ti0.9975V0.0025)4O7 |
|
_cod_database_code 1008048 |
|
_database_code_amcsd 0015990 |
|
5.5942 7.1216 12.460 95.05 95.19 108.76 A-1 |
|
atom x y z |
|
Ti1 .21608 .15277 .06277 |
|
Ti2 .21852 .65265 .06621 |
|
Ti3 .68355 .44001 .20118 |
|
Ti4 .68834 .94242 .20132 |
|
O1 .1077 .8629 .0152 |
|
O2 .5868 .7926 .0581 |
|
O3 .8560 .4963 .0814 |
|
O4 .3285 .4385 .1387 |
|
O5 .5261 .1449 .1639 |
|
O6 .0379 .0708 .1984 |
|
O7 .2950 .7902 .2237 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
O7 Ti4 |
| |
Hodeau J, Marezio M |
| |
Journal of Solid State Chemistry 29 (1979) 47-62 |
|
Structural aspects of the metal-insulator transition in (Ti0.9975V0.0025)4O7 |
|
_cod_database_code 1008049 |
|
_database_code_amcsd 0015991 |
|
5.5943 7.1297 12.484 95.00 95.426 109.023 A-1 |
|
atom x y z |
|
Ti1 .21736 .15555 .06404 |
|
Ti2 .21720 .65514 .06595 |
|
Ti3 .68133 .44247 .20064 |
|
Ti4 .68747 .94245 .19977 |
|
O1 .1085 .8615 .0159 |
|
O2 .5862 .7938 .0569 |
|
O3 .8536 .4968 .0798 |
|
O4 .3238 .4397 .1396 |
|
O5 .5271 .1436 .1654 |
|
O6 .0398 .0708 .1978 |
|
O7 .2909 .7856 .2234 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
O7 Ti4 |
| |
Hodeau J, Marezio M |
| |
Journal of Solid State Chemistry 29 (1979) 47-62 |
|
Structural aspects of the metal-insulator transition in (Ti0.9975V0.0025)4O7 |
|
_cod_database_code 1008050 |
|
_database_code_amcsd 0015992 |
|
5.6235 7.1984 12.4018 95.056 95.550 109.676 A-1 |
|
atom x y z |
|
Ti1 .23627 .16307 .06822 |
|
Ti2 .21306 .67121 .06565 |
|
Ti3 .66984 .43872 .19383 |
|
Ti4 .70556 .94939 .20431 |
|
O1 .1079 .8615 .0168 |
|
O2 .5799 .7970 .0620 |
|
O3 .8570 .4966 .0744 |
|
O4 .3160 .4448 .1419 |
|
O5 .5278 .1364 .1688 |
|
O6 .0373 .0709 .1977 |
|
O7 .2846 .7796 .2226 |
|
|
| Download AMC data (View Text File)
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Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Ca Cu3 O12 Ti4 |
| |
Bochu B, Deschizeaux M, Joubert J, Collomb A, Chenavas J, Marezio M |
| |
Journal of Solid State Chemistry 29 (1979) 291-298 |
|
Synthese et caracterisation d'une serie de titanates Perowskites |
|
isotypes de (Ca Cu3) (Mn4) O12 |
|
_cod_database_code 1008180 |
|
_database_code_amcsd 0016117 |
|
7.391 7.391 7.391 90 90 90 Im3 |
|
atom x y z |
|
Ca1 0 0 0 |
|
Cu1 0 .5 .5 |
|
Ti1 .25 .25 .25 |
|
O1 .3038 .1786 0 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Cu3 O12 Tb0.71 Ti4 |
| |
Bochu B, Deschizeaux M, Joubert J, Collomb A, Chenavas J, Marezio M |
| |
Journal of Solid State Chemistry 29 (1979) 291-298 |
|
Synthese et caracterisation d'une serie de titanates Perowskites |
|
isotypes de (Ca Cu3) (Mn4) O12 |
|
_cod_database_code 1008181 |
|
_database_code_amcsd 0016118 |
|
7.383 7.383 7.383 90 90 90 Im3 |
|
atom x y z occ |
|
Tb1 0 0 0 .71 |
|
Cu1 0 .5 .5 |
|
Ti1 .25 .25 .25 |
|
O1 .3030 .1797 0 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Fergusonite-beta-(Ce) |
| |
Santoro A, Marezio M, Roth R S, Minor D |
| |
Journal of Solid State Chemistry 35 (1980) 167-175 |
|
Neutron powder diffraction study of the |
|
structures of CeTaO4, CeNbO4, and NdTaO4 |
|
Locality: synthetic |
|
_database_code_amcsd 0013405 |
|
5.5350 11.3991 5.1590 90 94.60 90 I2/a |
|
atom x y z Biso |
|
Ce .25 .1202 0 .41 |
|
Nb .25 .6470 0 .4 |
|
O1 .0129 .7171 .2031 .68 |
|
O2 .8999 .4553 .2399 .6 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Beta - fergusonite-(Ce) |
|
Santoro A, Marezio M, Roth R S, Minor D |
| |
Journal of Solid State Chemistry 35 (1980) 167-175 |
|
Neutron powder diffraction study of the |
|
structures of CeTaO4, CeNbO4, and NdTaO4 |
|
Locality: synthetic |
|
_database_code_amcsd 0013406 |
|
5.5350 11.3991 5.1590 90 94.60 90 I2/a |
|
atom x y z Biso |
|
Ce .25 .1202 0 .41 |
|
Nb .25 .6470 0 .4 |
|
O1 .0129 .7171 .2031 .68 |
|
O2 .8999 .4553 .2399 .6 |
|
|
| Download AMC data (View Text File)
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Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
CeTaO4 |
| |
Santoro A, Marezio M, Roth R S, Minor D |
| |
Journal of Solid State Chemistry 35 (1980) 167-175 |
|
Neutron powder diffraction study of the |
|
structures of CeTaO4, CeNbO4, and NdTaO4 |
|
_database_code_amcsd 0013407 |
|
7.6161 5.5254 7.7588 90 100.87 90 P2_1/c |
|
atom x y z Biso |
|
Ce .3441 .7728 .0999 .73 |
|
Ta .1668 .2670 .3045 .65 |
|
O1 .1680 .1604 .0544 .69 |
|
O2 .0568 .5869 .2067 .9 |
|
O3 .3823 .4842 .3312 .52 |
|
O4 .3338 .0084 .3671 .78 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
NdTaO4 |
| |
Santoro A, Marezio M, Roth R S, Minor D |
| |
Journal of Solid State Chemistry 35 (1980) 167-175 |
|
Neutron powder diffraction study of the |
|
structures of CeTaO4, CeNbO4, and NdTaO4 |
|
_database_code_amcsd 0013408 |
|
5.5115 11.2320 5.1112 90 95.71 90 I2/a |
|
atom x y z Biso |
|
Nd .25 .1178 0 .31 |
|
Ta .25 .6515 0 .5 |
|
O1 .0152 .7188 .2165 .43 |
|
O2 .9014 .4563 .2396 .51 |
|
|
| Download AMC data (View Text File)
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Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Fe6.5 O35 V11.5 |
| |
Grey I, Anne M, Collomb A, Muller J, Marezio M |
| |
Journal of Solid State Chemistry 37 (1981) 219-227 |
|
The Crystal Structure of a New Mixed Oxide of Iron and Vanadium, (FeV)18O35 |
|
_cod_database_code 1008121 |
|
_database_code_amcsd 0016063 |
|
10.209 9.387 6.564 100.52 94.35 98.85 P-1 |
|
atom x y z occ U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
Fe1 .38198 .00505 .34189 .8 .0065 .0066 .0064 .0011 .0002 .0011 |
|
V1 .38198 .00505 .34189 .2 .0065 .0066 .0064 .0011 .0002 .0011 |
|
Fe2 .41738 .30556 .20229 .8 .0113 .0062 .0058 .0006 .0000 .0016 |
|
V2 .41738 .30556 .20229 .2 .0113 .0062 .0058 .0006 .0000 .0016 |
|
V3 .70031 .00284 .16619 .0060 .0065 .0056 .0011 .0009 .0006 |
|
V4 .50781 .68489 .29032 .0063 .0061 .0055 .0020 .0010 .0010 |
|
V5 .10557 .30164 .38373 .0069 .0059 .0048 .0013 .0010 .0005 |
|
Fe3 .01298 .93745 .25177 .5 .0091 .0106 .0541 .0025 .0000 -.0082 |
|
V6 .01298 .93745 .25177 .5 .0091 .0106 .0541 .0025 .0000 -.0082 |
|
Fe4 .81805 .64649 .09079 .8 .00740 .0082 .0072 .0011 .0005 .0018 |
|
V7 .81805 .64649 .09079 .2 .0074 .0082 .0072 .0011 .0005 .0018 |
|
Fe5 .78192 .37963 .27240 .35 .0143 .0044 .0050 .0014 .0013 .0006 |
|
V8 .78192 .37963 .27240 .65 .0141 .0044 .0050 .0014 .0013 .0006 |
|
V9 .18551 .71694 .21951 .0067 .0063 .0061 .0015 .0011 .0014 |
|
O1 0 0 0 .01640 .0129 .0108 .0014 .0016 .0057 |
|
O2 .4315 .5232 .3132 .0126 .0093 .0134 .0024 .0029 .0010 |
|
O3 .0024 .7301 .1513 .0068 .0075 .0107 .0009 .0005 -.0012 |
|
O4 .6064 .3418 .2416 .0205 .0156 .0193 .0092 .0090 .0064 |
|
O5 .9879 .3871 .3109 .0102 .0104 .0107 .0037 .0008 .0013 |
|
O6 .8084 .5950 .3788 .0115 .0074 .0061 .0010 .0008 -.0008 |
|
O7 .4046 .2252 .4674 .0120 .0073 .0104 .0036 .0006 .0024 |
|
O8 .1927 .6512 .4332 .0144 .0119 .0092 .002 .0015 .0027 |
|
O9 .3860 .0807 .0776 .0115 .0088 .0092 .0007 .0007 .0020 |
|
O10 .3840 .7852 .2255 .0082 .0065 .0097 .0007 .0003 .0003 |
|
O11 .1923 .5625 .9919 .0102 .007 .0078 .0019 .0013 .0014 |
|
O12 .7808 .1679 .1474 .0114 .0076 .0150 .0002 .0031 .0002 |
|
O13 .1974 .9274 .3016 .0059 .0074 .0130 .0002 -.0005 .0002 |
|
O14 .0327 .1318 .4300 .0116 .0084 .0087 .0010 .0016 .0002 |
|
O15 .8128 .8962 .2263 .0091 .0125 .0125 .0028 .0000 .0049 |
|
O16 .6127 .6631 .0936 .0103 .0126 .0064 .0022 .0016 .0023 |
|
O17 .5875 .0171 .3575 .0081 .0114 .0078 .0010 .0009 .0028 |
|
O18 .2113 .2951 .1843 .0094 .0131 .0064 .0043 .0002 .0018 |
|
|
| Download AMC data (View Text File)
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Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Li2 O3 Sn |
| |
Hodeau J, Marezio M, Santoro A, Roth R |
| |
Journal of Solid State Chemistry 45 (1982) 170-179 |
|
Neutron Profile Refinement of the Structures of Li2SnO3 and Li2ZrO3 |
|
_cod_database_code 1008199 |
|
_database_code_amcsd 0016135 |
|
5.2889 9.1872 10.0260 90 100.348 90 C2/c |
|
atom x y z occ |
|
Sn1 0 .418 .25 |
|
Sn2 0 .75 .25 |
|
O1 .1387 .2610 .1339 |
|
O2 .1118 .5853 .1340 |
|
O3 .1343 .9078 .1322 |
|
Li1 .231 .073 -.0006 |
|
Li2 .25 .25 .5 .82 |
|
Li3 0 .083 .25 .788 |
|
|
| Download AMC data (View Text File)
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Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Li2 O3 Zr |
| |
Hodeau J, Marezio M, Santoro A, Roth R |
| |
Journal of Solid State Chemistry 45 (1982) 170-179 |
|
Neutron Profile Refinement of the Structures of Li2SnO3 and Li2ZrO3 |
|
_cod_database_code 1008200 |
|
_database_code_amcsd 0016136 |
|
5.4218 9.0216 5.4187 90 112.709 90 C2/c |
|
atom x y z occ |
|
Zr1 0 .0916 .25 |
|
O1 .25 .25 .5 |
|
O2 .2721 .5754 .4863 |
|
Li1 0 .423 .25 .90 |
|
Li2 0 .742 .25 .92 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
LiTa3O8 |
| |
Hodeau J, Marezio M, Santoro A, Roth R |
| |
Journal of Solid State Chemistry 51 (1984) 275-292 |
|
Neutron diffraction structure determination of the high-temperature |
|
form of lithium tritanatalte, H-LiTa3O8 |
|
_cod_database_code 1008238 |
|
_database_code_amcsd 0016160 |
|
16.718 7.696 8.931 90 90 90 *Pmmn |
|
.25 .25 0 |
|
atom x y z U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
Ta1 .25 .0012 .6878 .0054 .0061 -.0003 0 0 -.0005 |
|
Ta2 .13256 -.0011 .3930 .0057 .0071 .0010 .0015 -.0002 -.0001 |
|
Ta3 .06024 -.0004 .8114 .0041 .0038 .0028 .0005 .0004 .0003 |
|
Ta4 .25 .0025 .0539 .0055 .0451 .0004 0 0 .0048 |
|
O1 .25 -.0249 .4530 .0039 .0079 .0007 0 0 .0008 |
|
O2 .13163 .0013 .6202 .0052 .0098 .0003 -.0007 .0011 -.0005 |
|
O3 .17483 .0259 .8779 .0046 .0077 .0025 .0001 .0002 -.0007 |
|
O4 .25 .25 .6716 .0104 .0018 .0071 0 0 0 |
|
O5 .25 .75 .7041 .0101 .0011 .0080 0 0 0 |
|
O6 .16236 -.0404 .1883 .0091 .0156 .0051 -.0004 .0036 .0018 |
|
O7 .02035 .0393 .3404 .0043 .0087 .0076 .0007 -.0035 -.0012 |
|
O8 .1416 .25 .3959 .0170 .0031 .0157 0 -.0083 0 |
|
O9 .1048 .75 .4151 .0109 11. .0014 .0092 0 -.0029 |
|
O10 0 0 0 .0169 .0106 .0039 -.0021 .0087 -.0031 |
|
O11 .0417 .25 .8038 .0153 .0015 .0109 0 .0002 0 |
|
O12 .0731 .75 .8425 .0093 .0010 .0264 0 .0026 0 |
|
O13 .25 .25 .0932 .0167 .0098 .0123 0 0 0 |
|
O14 .25 .75 .0161 .0266 .0132 .0159 0 0 0 |
|
Li1 .9163 .25 .9083 .117 .032 .065 0 .040 0 |
|
Li2 -.0063 .25 .462 .076 .038 .114 0 .052 0 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Li0.88Ta3O8 |
| |
Hodeau J, Marezio M, Santoro A, Roth R |
| |
Journal of Solid State Chemistry 51 (1984) 275-292 |
|
Neutron diffraction structure determination of the high-temperature |
|
form of lithium tritanatalte, H-LiTa3O8 |
|
_cod_database_code 1008239 |
|
_database_code_amcsd 0016161 |
|
16.718 7.696 8.931 90 90 90 *Pmmn |
|
.25 .25 0 |
|
atom x y z occ |
|
Ta1 .25 -.003 .690 |
|
Ta2 .1312 .010 .3944 |
|
Ta3 .0609 -.001 .8076 |
|
Ta4 .25 .018 .056 |
|
O1 .25 .023 .453 |
|
O2 .1315 .008 .6203 |
|
O3 .1743 .029 .879 |
|
O4 .25 .25 .668 |
|
O5 .25 .75 .710 |
|
O6 .1639 -.044 .191 |
|
O7 .0200 .041 .332 |
|
O8 .1524 .25 .387 |
|
O9 .111 .75 .413 |
|
O10 0 0 0 |
|
O11 .047 .25 .817 |
|
O12 .0792 .75 .852 |
|
O13 .25 .25 .082 |
|
O14 .25 .75 .024 |
|
Li1 .910 .25 .952 |
|
Li2 0 .25 .539 .5 |
|
Li3 .25 .25 .304 .5 |
|
|
| Download AMC data (View Text File)
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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 |
|
|
| Download AMC data (View Text File)
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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 |
|
|
| Download AMC data (View Text File)
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|
| |
|
Ba3.04 Bi3.37 K0.96 Na0.63 O12 |
| |
Chaillout C, Durr J, Escribe-Filippini C, Fournier T, Marcus J, Marezio M |
| |
Journal of Solid State Chemistry 93 (1991) 63-68 |
|
Structure determination of a new perovskite phase in the Ba K-Bi-Na-O system |
|
_cod_database_code 1008911 |
|
_database_code_amcsd 0016778 |
|
8.54 8.54 8.54 90 90 90 Im3m |
|
atom x y z occ U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
Ba1 .25 .25 .25 .760 .0110 .0110 .0110 .00393 .00393 .00393 |
|
K1 .25 .25 .25 .240 .0110 .0110 .0110 .00393 .00393 .00393 |
|
Bi1 0 0 0 .369 .0039 .0039 .0039 0 0 0 |
|
Na1 0 0 0 .631 .0039 .0039 .0039 0 0 0 |
|
Bi2 0 .5 .5 .00286 .00306 .00306 0 0 0 |
|
O1 .2648 0 0 .006 .028 .028 0 0 0 |
|
O2 .25 0 .5 .004 .036 .036 0 0 0 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
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 |
|
|
| Download AMC data (View Text File)
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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 |
|
|
| Download AMC data (View Text File)
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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 |
|
|
| Download AMC data (View Text File)
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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 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
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 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
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 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
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 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
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 |
|
|
| Download AMC data (View Text File)
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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 |
|
|
| Download AMC data (View Text File)
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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 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
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 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
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 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Ca0.27 Cu2.969 O7.73 Pb2 Sr1.968 Y0.73 |
| |
Chaillout C, Chmaissen O, Capponi J, Fournier T, McIntyre G, Marezio M |
| |
Physica C 175 (1991) 293-300 |
|
The structure of superconducting Pb2 Sr2 Y0.73 Ca0.27 Cu3 O8 by single- |
|
crystal neutron diffraction |
|
_cod_database_code 1008713 |
|
_database_code_amcsd 0016597 |
|
5.3835 5.4091 15.784 90 90 90 Pman |
|
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 .5035 .38695 .020 .013 .0060 0 0 -.002 |
|
Sr1 0 -.0010 .21959 .984 .011 .007 .0083 0 0 .006 |
|
Ca1 0 0 0 .27 .013 .003 .0066 0 0 .006 |
|
Y1 0 0 0 .73 .013 .003 .0066 0 0 .006 |
|
Cu1 0 0 .5 .989 .16 .018 .0095 0 0 .002 |
|
Cu2 0 .5010 .10597 .990 .006 .018 .0084 0 0 .003 |
|
O1 0 .4955 .25177 .965 .012 .016 .0066 0 0 .004 |
|
O2 0 -.0630 .3844 .900 .120 .0116 .0060 0 0 -.0009 |
|
O3 .25 .25 .0943 .009 .005 .0146 .002 0 0 |
|
O4 .25 .25 -.0951 .009 .005 .0146 .002 0 0 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
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 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Ba2 Co0.345 Cu2.655 O7.29 Y |
| |
Renevier H, Hodeau J, Marezio M, Santoro A |
| |
Physica C 220 (1994) 143-159 |
|
Electron- and powder neutron-diffraction studies of Y Ba2 (Cu1-y Coy)3 O6+x |
|
with 0.05< y< 0.33 |
|
_cod_database_code 1008667 |
|
_database_code_amcsd 0016553 |
|
3.8684 3.8684 11.6596 90 90 90 P4/mmm |
|
atom x y z occ B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Ba1 .5 .5 .1858 |
|
Y1 .5 .5 .5 |
|
Cu1 0 0 0 .66 |
|
Co1 0 0 0 .34 |
|
Cu2 0 0 .3580 .9975 |
|
Co2 0 0 .3580 .0025 |
|
O1 0 0 .1559 |
|
O2 0 .5 .3768 |
|
O3 0 .5 0 .643 8.1 4.4 2.2 0 0 0 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Ba2 Co0.57 Cu2.43 O7.34 Y |
| |
Renevier H, Hodeau J, Marezio M, Santoro A |
| |
Physica C 220 (1994) 143-159 |
|
Electron- and powder neutron-diffraction studies of Y Ba2 (Cu1-y Coy)3 O6+x |
|
with 0.05< y< 0.33 |
|
_cod_database_code 1008668 |
|
_database_code_amcsd 0016554 |
|
3.8865 3.8865 11.6425 90 90 90 P4/mmm |
|
atom x y z occ B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Ba1 .5 .5 .1865 |
|
Y1 .5 .5 .5 |
|
Cu1 0 0 0 .46 |
|
Co1 0 0 0 .54 |
|
Cu2 0 0 .3589 .985 |
|
Co2 0 0 .3589 .015 |
|
O1 0 0 .1548 |
|
O2 0 .5 .3768 |
|
O3 0 .5 0 .67 8.7 3.7 2.1 0 0 0 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Ba2 Co0.38 Cu2.62 O6.91 Y |
| |
Renevier H, Hodeau J, Marezio M, Santoro A |
| |
Physica C 220 (1994) 143-159 |
|
Electron- and powder neutron-diffraction studies of Y Ba2 (Cu1-y Coy)3 O6+x |
|
with 0.05< y< 0.33 |
|
_cod_database_code 1008669 |
|
_database_code_amcsd 0016555 |
|
3.8772 3.8772 11.7352 90 90 90 P4/mmm |
|
atom x y z occ B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Ba1 .5 .5 .1935 |
|
Y1 .5 .5 .5 |
|
Cu1 0 0 0 .65 |
|
Co1 0 0 0 .35 |
|
Cu2 0 0 .3614 .985 |
|
Co2 0 0 .3614 .015 |
|
O1 0 0 .1504 |
|
O2 0 .5 .3793 |
|
O3 0 .5 0 .455 15.2 4.5 2.8 0 0 0 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Ba2 Co0.554 Cu2.446 O7.12 Y |
| |
Renevier H, Hodeau J, Marezio M, Santoro A |
| |
Physica C 220 (1994) 143-159 |
|
Electron- and powder neutron-diffraction studies of Y Ba2 (Cu1-y Coy)3 O6+x |
|
with 0.05< y< 0.33 |
|
_cod_database_code 1008670 |
|
_database_code_amcsd 0016556 |
|
3.8850 3.8850 11.7055 90 90 90 P4/mmm |
|
atom x y z occ B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Ba1 .5 .5 .1911 |
|
Y1 .5 .5 .5 |
|
Cu1 0 0 0 .476 |
|
Co1 0 0 0 .524 |
|
Cu2 0 0 .3601 .985 |
|
Co2 0 0 .3601 .015 |
|
O1 0 0 .1534 |
|
O2 0 .5 .3784 |
|
O3 0 .5 0 .56 12.9 5.9 1.3 0 0 0 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
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 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
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 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
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 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
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 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
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 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Perovskite group |
| |
Meyer G, Gros Y, Bochu B, Collomb A, Chenavas J, Joubert J, Marezio M |
| |
Physica Status Solidi, Sectio A: Applied Research 48 (1978) 581-586 |
|
Synthesis, crystal structure, and Mossbauer study of a series of |
|
perovskite-like compounds (A Cu3) (M, Fe)4 O12 |
|
_cod_database_code 1008788 |
|
_database_code_amcsd 0016660 |
|
7.436 7.436 7.436 90 90 90 Im3 |
|
atom x y z occ |
|
Nd1 0 0 0 |
|
Cu1 0 .5 .5 |
|
Ti1 .25 .25 .25 .75 |
|
Fe1 .25 .25 .25 .25 |
|
O1 .3017 .1778 0 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
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 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Ba2 Cu2.78 O7 Y |
| |
Bordet P, Chaillout C, Fournier T, Marezio M, Kaldis E, Karpinski J, Jilek E |
| |
Physical Review B 47 (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 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Ba2 Ca2 Cu3 Hg O8.16 |
| |
Armstrong A, David W, Gameson I, Edwards P, Capponi J, Bordet P, Marezio M |
| |
Physical Review B 52 (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 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Ba2 Ca2 Cu3 Hg O8.16 |
| |
Armstrong A, David W, Gameson I, Edwards P, Capponi J, Bordet P, Marezio M |
| |
Physical Review B 52 (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 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Ba2 Ca2 Cu3 Hg O8.16 |
| |
Armstrong A, David W, Gameson I, Edwards P, Capponi J, Bordet P, Marezio M |
| |
Physical Review B 52 (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 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Ca Mn7 O12 |
| |
Bochu B, Buevoz J, Chenavas J, Collomb A, Joubert J, Marezio M |
| |
Solid State Communications 36 (1980) 133-138 |
|
Bond lengths in (Ca Mn3) (Mn4) O12. A new Jahn-Teller distortion |
|
of Mn^3+^ octahedra |
|
_cod_database_code 1008267 |
|
_database_code_amcsd 0016189 |
|
10.4414 10.4414 6.3433 90 90 120 R-3 |
|
atom x y z |
|
Ca1 0 0 0 |
|
Mn1 .5 0 0 |
|
Mn2 .5 0 .5 |
|
Mn3 0 0 .5 |
|
O1 .2226 .2731 .0814 |
|
O2 .34219 .5221 .3410 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
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 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Ba2 Cu3 O6.91 Y |
| |
Francois M, Junod A, Yvon K, Hewat A, Capponi J, Strobel P, Marezio M, Fischer P |
| |
Solid State Communications 66 (1988) 1117-1125 |
|
A study of the Cu-O chains in the high Tc superconductor Y Ba2 Cu3 O7 |
|
by high resolution neutron powder diffraction |
|
_cod_database_code 1008382 |
|
_database_code_amcsd 0016291 |
|
3.8091 3.8788 11.6369 90 90 90 Pmmm |
|
atom x y z occ B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Ba1 .5 .5 .1845 .25 .25 .25 0 0 0 |
|
Y1 .5 .5 .5 .25 .25 .25 0 0 0 |
|
Cu1 0 0 0 .28 .28 .28 0 0 0 |
|
Cu2 0 0 .3552 .18 .18 .18 0 0 0 |
|
O1 0 0 .1595 .42 .42 .42 0 0 0 |
|
O2 .5 0 .3779 .37 .37 .37 0 0 0 |
|
O3 0 .5 .3772 .32 .32 .32 0 0 0 |
|
O4 .0219 .5 0 .455 .35 .35 .35 0 0 0 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Ba2 Cu3 O6.91 Y |
| |
Francois M, Junod A, Yvon K, Hewat A, Capponi J, Strobel P, Marezio M, Fischer P |
| |
Solid State Communications 66 (1988) 1117-1125 |
|
A study of the Cu-O chains in the high Tc superconductor Y Ba2 Cu3 O7 |
|
by high resolution neutron powder diffraction |
|
_cod_database_code 1008383 |
|
_database_code_amcsd 0016292 |
|
3.8093 3.8787 11.6376 90 90 90 Pmmm |
|
atom x y z occ B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Ba1 .5 .5 .1841 .25 .25 .25 0 0 0 |
|
Y1 .5 .5 .5 .22 .22 .22 0 0 0 |
|
Cu1 0 0 0 .28 .28 .28 0 0 0 |
|
Cu2 0 0 .3548 .23 .23 .23 0 0 0 |
|
O1 0 0 .1595 .44 .44 .44 0 0 0 |
|
O2 .5 0 .3781 .35 .35 .35 0 0 0 |
|
O3 0 .5 .3774 .35 .35 .35 0 0 0 |
|
O4 .0228 .5 0 .455 .24 .24 .24 0 0 0 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Ba2 Cu3 O6.91 Y |
| |
Francois M, Junod A, Yvon K, Hewat A, Capponi J, Strobel P, Marezio M, Fischer P |
| |
Solid State Communications 66 (1988) 1117-1125 |
|
A study of the Cu-O chains in the high Tc superconductor Y Ba2 Cu3 O7 |
|
by high resolution neutron powder diffraction |
|
_cod_database_code 1008384 |
|
_database_code_amcsd 0016293 |
|
3.8097 3.8788 11.6397 90 90 90 Pmmm |
|
atom x y z occ B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Ba1 .5 .5 .1841 .32 .32 .32 0 0 0 |
|
Y1 .5 .5 .5 .26 .26 .26 0 0 0 |
|
Cu1 0 0 0 .28 .28 .28 0 0 0 |
|
Cu2 0 0 .3550 .23 .23 .23 0 0 0 |
|
O1 0 0 .1594 .43 .43 .43 0 0 0 |
|
O2 .5 0 .3781 .38 .38 .38 0 0 0 |
|
O3 0 .5 .3775 .36 .36 .36 0 0 0 |
|
O4 .0223 .5 0 .455 .30 .30 .30 0 0 0 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Ba2 Cu3 O6.91 Y |
| |
Francois M, Junod A, Yvon K, Hewat A, Capponi J, Strobel P, Marezio M, Fischer P |
| |
Solid State Communications 66 (1988) 1117-1125 |
|
A study of the Cu-O chains in the high Tc superconductor Y Ba2 Cu3 O7 |
|
by high resolution neutron powder diffraction |
|
_cod_database_code 1008385 |
|
_database_code_amcsd 0016294 |
|
3.8097 3.8788 11.6409 90 90 90 Pmmm |
|
atom x y z occ B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Ba1 .5 .5 .1841 .26 .26 .26 0 0 0 |
|
Y1 .5 .5 .5 .28 .28 .28 0 0 0 |
|
Cu1 0 0 0 .30 .30 .30 0 0 0 |
|
Cu2 0 0 .3551 .22 .22 .22 0 0 0 |
|
O1 0 0 .1594 .51 .51 .51 0 0 0 |
|
O2 .5 0 .3781 .40 .40 .40 0 0 0 |
|
O3 0 .5 .3774 .36 .36 .36 0 0 0 |
|
O4 .0225 .5 0 .455 .35 .35 .35 0 0 0 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Ba2 Cu3 O6.91 Y |
| |
Francois M, Junod A, Yvon K, Hewat A, Capponi J, Strobel P, Marezio M, Fischer P |
| |
Solid State Communications 66 (1988) 1117-1125 |
|
A study of the Cu-O chains in the high Tc superconductor Y Ba2 Cu3 O7 |
|
by high resolution neutron powder diffraction |
|
_cod_database_code 1008386 |
|
_database_code_amcsd 0016295 |
|
3.8099 3.8789 11.6425 90 90 90 Pmmm |
|
atom x y z occ B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Ba1 .5 .5 .1846 .30 .30 .30 0 0 0 |
|
Y1 .5 .5 .5 .31 .31 .31 0 0 0 |
|
Cu1 0 0 0 .32 .32 .32 0 0 0 |
|
Cu2 0 0 .3551 .25 .25 .25 0 0 0 |
|
O1 0 0 .1595 .50 .50 .50 0 0 0 |
|
O2 .5 0 .3782 .38 .38 .38 0 0 0 |
|
O3 0 .5 .3773 .37 .37 .37 0 0 0 |
|
O4 .0209 .5 0 .455 .39 .39 .39 0 0 0 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Ba2 Cu3 O6.91 Y |
| |
Francois M, Junod A, Yvon K, Hewat A, Capponi J, Strobel P, Marezio M, Fischer P |
| |
Solid State Communications 66 (1988) 1117-1125 |
|
A study of the Cu-O chains in the high Tc superconductor Y Ba2 Cu3 O7 |
|
by high resolution neutron powder diffraction |
|
_cod_database_code 1008387 |
|
_database_code_amcsd 0016296 |
|
3.8102 3.8791 11.6445 90 90 90 Pmmm |
|
atom x y z occ B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Ba1 .5 .5 .1842 .35 .35 .35 0 0 0 |
|
Y1 .5 .5 .5 .30 .30 .30 0 0 0 |
|
Cu1 0 0 0 .31 .31 .31 0 0 0 |
|
Cu2 0 0 .3550 .26 .26 .26 0 0 0 |
|
O1 0 0 .1593 .48 .48 .48 0 0 0 |
|
O2 .5 0 .3781 .39 .39 .39 0 0 0 |
|
O3 0 .5 .3775 .38 .38 .38 0 0 0 |
|
O4 .0254 .5 0 .455 .36 .36 .36 0 0 0 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Ba2 Cu3 O6.91 Y |
| |
Francois M, Junod A, Yvon K, Hewat A, Capponi J, Strobel P, Marezio M, Fischer P |
| |
Solid State Communications 66 (1988) 1117-1125 |
|
A study of the Cu-O chains in the high Tc superconductor Y Ba2 Cu3 O7 |
|
by high resolution neutron powder diffraction |
|
_cod_database_code 1008388 |
|
_database_code_amcsd 0016297 |
|
3.8109 3.8793 11.6477 90 90 90 Pmmm |
|
atom x y z occ B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Ba1 .5 .5 .1841 .37 .37 .37 0 0 0 |
|
Y1 .5 .5 .5 .28 .28 .28 0 0 0 |
|
Cu1 0 0 0 .31 .31 .31 0 0 0 |
|
Cu2 0 0 .3549 .29 .29 .29 0 0 0 |
|
O1 0 0 .1589 .50 .50 .50 0 0 0 |
|
O2 .5 0 .3779 .41 .41 .41 0 0 0 |
|
O3 0 .5 .3776 .39 .39 .39 0 0 0 |
|
O4 .0249 .5 0 .455 .38 .38 .38 0 0 0 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Ba2 Cu3 O6.91 Y |
| |
Francois M, Junod A, Yvon K, Hewat A, Capponi J, Strobel P, Marezio M, Fischer P |
| |
Solid State Communications 66 (1988) 1117-1125 |
|
A study of the Cu-O chains in the high Tc superconductor Y Ba2 Cu3 O7 |
|
by high resolution neutron powder diffraction |
|
_cod_database_code 1008389 |
|
_database_code_amcsd 0016298 |
|
3.8115 3.8795 11.6512 90 90 90 Pmmm |
|
atom x y z occ B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Ba1 .5 .5 .1842 .39 .39 .39 0 0 0 |
|
Y1 .5 .5 .5 .34 .34 .34 0 0 0 |
|
Cu1 0 0 0 .35 .35 .35 0 0 0 |
|
Cu2 0 0 .3553 .30 .30 .30 0 0 0 |
|
O1 0 0 .1591 .53 .53 .53 0 0 0 |
|
O2 .5 0 .3783 .42 .42 .42 0 0 0 |
|
O3 0 .5 .3774 .43 .43 .43 0 0 0 |
|
O4 .0271 .5 0 .455 .38 .38 .38 0 0 0 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Ba2 Cu3 O6.91 Y |
| |
Francois M, Junod A, Yvon K, Hewat A, Capponi J, Strobel P, Marezio M, Fischer P |
| |
Solid State Communications 66 (1988) 1117-1125 |
|
A study of the Cu-O chains in the high Tc superconductor Y Ba2 Cu3 O7 |
|
by high resolution neutron powder diffraction |
|
_cod_database_code 1008390 |
|
_database_code_amcsd 0016299 |
|
3.8121 3.8798 11.6542 90 90 90 Pmmm |
|
atom x y z occ B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Ba1 .5 .5 .1843 .43 .43 .43 0 0 0 |
|
Y1 .5 .5 .5 .33 .33 .33 0 0 0 |
|
Cu1 0 0 0 .37 .37 .37 0 0 0 |
|
Cu2 0 0 .3552 .32 .32 .32 0 0 0 |
|
O1 0 0 .1591 .56 .56 .56 0 0 0 |
|
O2 .5 0 .3779 .43 .43 .43 0 0 0 |
|
O3 0 .5 .3778 .44 .44 .44 0 0 0 |
|
O4 .0278 .5 0 .455 .38 .38 .38 0 0 0 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Ba2 Cu3 O6.91 Y |
| |
Francois M, Junod A, Yvon K, Hewat A, Capponi J, Strobel P, Marezio M, Fischer P |
| |
Solid State Communications 66 (1988) 1117-1125 |
|
A study of the Cu-O chains in the high Tc superconductor Y Ba2 Cu3 O7 |
|
by high resolution neutron powder diffraction |
|
_cod_database_code 1008391 |
|
_database_code_amcsd 0016300 |
|
3.8128 3.8802 11.6580 90 90 90 Pmmm |
|
atom x y z occ B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Ba1 .5 .5 .1842 .48 .48 .48 0 0 0 |
|
Y1 .5 .5 .5 .32 .32 .32 0 0 0 |
|
Cu1 0 0 0 .39 .39 .39 0 0 0 |
|
Cu2 0 0 .3551 .36 .36 .36 0 0 0 |
|
O1 0 0 .1591 .57 .57 .57 0 0 0 |
|
O2 .5 0 .3781 .45 .45 .45 0 0 0 |
|
O3 0 .5 .3777 .47 .47 .47 0 0 0 |
|
O4 .0307 .5 0 .455 .34 .34 .34 0 0 0 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Ba2 Cu3 O6.91 Y |
| |
Francois M, Junod A, Yvon K, Hewat A, Capponi J, Strobel P, Marezio M, Fischer P |
| |
Solid State Communications 66 (1988) 1117-1125 |
|
A study of the Cu-O chains in the high Tc superconductor Y Ba2 Cu3 O7 |
|
by high resolution neutron powder diffraction |
|
_cod_database_code 1008392 |
|
_database_code_amcsd 0016301 |
|
3.8136 3.8806 11.6620 90 90 90 Pmmm |
|
atom x y z occ B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Ba1 .5 .5 .1842 .48 .48 .48 0 0 0 |
|
Y1 .5 .5 .5 .41 .41 .41 0 0 0 |
|
Cu1 0 0 0 .42 .42 .42 0 0 0 |
|
Cu2 0 0 .3552 .37 .37 .37 0 0 0 |
|
O1 0 0 .1591 .62 .62 .62 0 0 0 |
|
O2 .5 0 .3778 .49 .49 .49 0 0 0 |
|
O3 0 .5 .3781 .48 .48 .48 0 0 0 |
|
O4 .0321 .5 0 .455 .38 .38 .38 0 0 0 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Ba2 Cu3 O6.91 Y |
| |
Francois M, Junod A, Yvon K, Hewat A, Capponi J, Strobel P, Marezio M, Fischer P |
| |
Solid State Communications 66 (1988) 1117-1125 |
|
A study of the Cu-O chains in the high Tc superconductor Y Ba2 Cu3 O7 |
|
by high resolution neutron powder diffraction |
|
_cod_database_code 1008393 |
|
_database_code_amcsd 0016302 |
|
3.8143 3.8812 11.6662 90 90 90 Pmmm |
|
atom x y z occ B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Ba1 .5 .5 .1841 .51 .51 .51 0 0 0 |
|
Y1 .5 .5 .5 .38 .38 .38 0 0 0 |
|
Cu1 0 0 0 .44 .44 .44 0 0 0 |
|
Cu2 0 0 .3552 .40 .40 .40 0 0 0 |
|
O1 0 0 .1590 .64 .64 .64 0 0 0 |
|
O2 .5 0 .3780 .52 .52 .52 0 0 0 |
|
O3 0 .5 .3778 .53 .53 .53 0 0 0 |
|
O4 .0313 .5 0 .455 .48 .48 .48 0 0 0 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Ba2 Cu3 O6.91 Y |
| |
Francois M, Junod A, Yvon K, Hewat A, Capponi J, Strobel P, Marezio M, Fischer P |
| |
Solid State Communications 66 (1988) 1117-1125 |
|
A study of the Cu-O chains in the high Tc superconductor Y Ba2 Cu3 O7 |
|
by high resolution neutron powder diffraction |
|
_cod_database_code 1008394 |
|
_database_code_amcsd 0016303 |
|
3.8148 3.8815 11.6681 90 90 90 Pmmm |
|
atom x y z occ B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Ba1 .5 .5 .1848 .51 .51 .51 0 0 0 |
|
Y1 .5 .5 .5 .38 .38 .38 0 0 0 |
|
Cu1 0 0 0 .40 .40 .40 0 0 0 |
|
Cu2 0 0 .3551 .38 .38 .38 0 0 0 |
|
O1 0 0 .1588 .67 .67 .67 0 0 0 |
|
O2 .5 0 .3784 .56 .56 .56 0 0 0 |
|
O3 0 .5 .3777 .47 .47 .47 0 0 0 |
|
O4 .0307 .5 0 .455 .59 .59 .59 0 0 0 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Ba2 Cu3 O6.91 Y |
| |
Francois M, Junod A, Yvon K, Hewat A, Capponi J, Strobel P, Marezio M, Fischer P |
| |
Solid State Communications 66 (1988) 1117-1125 |
|
A study of the Cu-O chains in the high Tc superconductor Y Ba2 Cu3 O7 |
|
by high resolution neutron powder diffraction |
|
_cod_database_code 1008395 |
|
_database_code_amcsd 0016304 |
|
3.8151 3.8817 11.6699 90 90 90 Pmmm |
|
atom x y z occ B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Ba1 .5 .5 .1843 .53 .53 .53 0 0 0 |
|
Y1 .5 .5 .5 .42 .42 .42 0 0 0 |
|
Cu1 0 0 0 .46 .46 .46 0 0 0 |
|
Cu2 0 0 .3551 .42 .42 .42 0 0 0 |
|
O1 0 0 .1590 .66 .66 .66 0 0 0 |
|
O2 .5 0 .3781 .53 .53 .53 0 0 0 |
|
O3 0 .5 .3780 .52 .52 .52 0 0 0 |
|
O4 .0336 .5 0 .455 .43 .43 .43 0 0 0 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Ba2 Cu3 O6.91 Y |
| |
Francois M, Junod A, Yvon K, Hewat A, Capponi J, Strobel P, Marezio M, Fischer P |
| |
Solid State Communications 66 (1988) 1117-1125 |
|
A study of the Cu-O chains in the high Tc superconductor Y Ba2 Cu3 O7 |
|
by high resolution neutron powder diffraction |
|
_cod_database_code 1008396 |
|
_database_code_amcsd 0016305 |
|
3.8158 3.8822 11.6737 90 90 90 Pmmm |
|
atom x y z occ B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Ba1 .5 .5 .1847 .59 .59 .59 0 0 0 |
|
Y1 .5 .5 .5 .45 .45 .45 0 0 0 |
|
Cu1 0 0 0 .46 .46 .46 0 0 0 |
|
Cu2 0 0 .3552 .45 .45 .45 0 0 0 |
|
O1 0 0 .1588 .68 .68 .68 0 0 0 |
|
O2 .5 0 .3778 .56 .56 .56 0 0 0 |
|
O3 0 .5 .3778 .55 .55 .55 0 0 0 |
|
O4 .0342 .5 0 .455 .62 .62 .62 0 0 0 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Ba2 Cu3 O6.91 Y |
| |
Francois M, Junod A, Yvon K, Hewat A, Capponi J, Strobel P, Marezio M, Fischer P |
| |
Solid State Communications 66 (1988) 1117-1125 |
|
A study of the Cu-O chains in the high Tc superconductor Y Ba2 Cu3 O7 |
|
by high resolution neutron powder diffraction |
|
_cod_database_code 1008397 |
|
_database_code_amcsd 0016306 |
|
3.8177 3.8836 11.6827 90 90 90 Pmmm |
|
atom x y z occ B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Ba1 .5 .5 .1844 .64 .64 .64 0 0 0 |
|
Y1 .5 .5 .5 .49 .49 .49 0 0 0 |
|
Cu1 0 0 0 .51 .51 .51 0 0 0 |
|
Cu2 0 0 .3552 .52 .52 .52 0 0 0 |
|
O1 0 0 .1588 .75 .75 .75 0 0 0 |
|
O2 .5 0 .3779 .62 .62 .62 0 0 0 |
|
O3 0 .5 .3780 .64 .64 .64 0 0 0 |
|
O4 .0356 .5 0 .455 .50 .50 .50 0 0 0 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Ba2 Cu3 O6.91 Y |
| |
Francois M, Junod A, Yvon K, Hewat A, Capponi J, Strobel P, Marezio M, Fischer P |
| |
Solid State Communications 66 (1988) 1117-1125 |
|
A study of the Cu-O chains in the high Tc superconductor Y Ba2 Cu3 O7 |
|
by high resolution neutron powder diffraction |
|
_cod_database_code 1008398 |
|
_database_code_amcsd 0016307 |
|
3.8091 3.8788 11.6369 90 90 90 Pmmm |
|
atom x y z occ B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Ba1 .5 .5 .1845 .25 .25 .25 0 0 0 |
|
Y1 .5 .5 .5 .25 .25 .25 0 0 0 |
|
Cu1 0 0 0 .28 .28 .28 0 0 0 |
|
Cu2 0 0 .3552 .18 .18 .18 0 0 0 |
|
O1 0 0 .1595 .42 .42 .42 0 0 0 |
|
O2 .5 0 .3779 .37 .37 .37 0 0 0 |
|
O3 0 .5 .3772 .32 .32 .32 0 0 0 |
|
O4 0 .5 0 .91 .94 .25 .45 0 0 0 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Ba2 Cu3 O6.91 Y |
| |
Francois M, Junod A, Yvon K, Hewat A, Capponi J, Strobel P, Marezio M, Fischer P |
| |
Solid State Communications 66 (1988) 1117-1125 |
|
A study of the Cu-O chains in the high Tc superconductor Y Ba2 Cu3 O7 |
|
by high resolution neutron powder diffraction |
|
_cod_database_code 1008399 |
|
_database_code_amcsd 0016308 |
|
3.8093 3.8787 11.6376 90 90 90 Pmmm |
|
atom x y z occ B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Ba1 .5 .5 .1841 .25 .25 .25 0 0 0 |
|
Y1 .5 .5 .5 .22 .22 .22 0 0 0 |
|
Cu1 0 0 0 .28 .28 .28 0 0 0 |
|
Cu2 0 0 .3548 .23 .23 .23 0 0 0 |
|
O1 0 0 .1595 .44 .44 .44 0 0 0 |
|
O2 .5 0 .3781 .35 .35 .35 0 0 0 |
|
O3 0 .5 .3774 .35 .35 .35 0 0 0 |
|
O4 0 .5 0 .91 .91 .18 .29 0 0 0 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Ba2 Cu3 O6.91 Y |
| |
Francois M, Junod A, Yvon K, Hewat A, Capponi J, Strobel P, Marezio M, Fischer P |
| |
Solid State Communications 66 (1988) 1117-1125 |
|
A study of the Cu-O chains in the high Tc superconductor Y Ba2 Cu3 O7 |
|
by high resolution neutron powder diffraction |
|
_cod_database_code 1008400 |
|
_database_code_amcsd 0016309 |
|
3.8097 3.8788 11.6397 90 90 90 Pmmm |
|
atom x y z occ B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Ba1 .5 .5 .1841 .32 .32 .32 0 0 0 |
|
Y1 .5 .5 .5 .26 .26 .26 0 0 0 |
|
Cu1 0 0 0 .28 .28 .28 0 0 0 |
|
Cu2 0 0 .3550 .23 .23 .23 0 0 0 |
|
O1 0 0 .1594 .43 .43 .43 0 0 0 |
|
O2 .5 0 .3781 .38 .38 .38 0 0 0 |
|
O3 0 .5 .3775 .36 .36 .36 0 0 0 |
|
O4 0 .5 0 .91 .92 .18 .43 0 0 0 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Ba2 Cu3 O6.91 Y |
| |
Francois M, Junod A, Yvon K, Hewat A, Capponi J, Strobel P, Marezio M, Fischer P |
| |
Solid State Communications 66 (1988) 1117-1125 |
|
A study of the Cu-O chains in the high Tc superconductor Y Ba2 Cu3 O7 |
|
by high resolution neutron powder diffraction |
|
_cod_database_code 1008401 |
|
_database_code_amcsd 0016310 |
|
3.8097 3.8788 11.6409 90 90 90 Pmmm |
|
atom x y z occ B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Ba1 .5 .5 .1841 .26 .26 .26 0 0 0 |
|
Y1 .5 .5 .5 .28 .28 .28 0 0 0 |
|
Cu1 0 0 0 .30 .30 .30 0 0 0 |
|
Cu2 0 0 .3551 .22 .22 .22 0 0 0 |
|
O1 0 0 .1594 .51 .51 .51 0 0 0 |
|
O2 .5 0 .3781 .40 .40 .40 0 0 0 |
|
O3 0 .5 .3774 .36 .36 .36 0 0 0 |
|
O4 0 .5 0 .91 .99 .31 .39 0 0 0 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Ba2 Cu3 O6.91 Y |
| |
Francois M, Junod A, Yvon K, Hewat A, Capponi J, Strobel P, Marezio M, Fischer P |
| |
Solid State Communications 66 (1988) 1117-1125 |
|
A study of the Cu-O chains in the high Tc superconductor Y Ba2 Cu3 O7 |
|
by high resolution neutron powder diffraction |
|
_cod_database_code 1008402 |
|
_database_code_amcsd 0016311 |
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3.8099 3.8789 11.6425 90 90 90 Pmmm |
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atom x y z occ B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
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Ba1 .5 .5 .1846 .30 .30 .30 0 0 0 |
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Y1 .5 .5 .5 .31 .31 .31 0 0 0 |
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Cu1 0 0 0 .32 .32 .32 0 0 0 |
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Cu2 0 0 .3551 .25 .25 .25 0 0 0 |
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O1 0 0 .1595 .50 .50 .50 0 0 0 |
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O2 .5 0 .3782 .38 .38 .38 0 0 0 |
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O3 0 .5 .3773 .37 .37 .37 0 0 0 |
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O4 0 .5 0 .91 .95 .32 .45 0 0 0 |
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Ba2 Cu3 O6.91 Y |
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Francois M, Junod A, Yvon K, Hewat A, Capponi J, Strobel P, Marezio M, Fischer P |
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Solid State Communications 66 (1988) 1117-1125 |
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A study of the Cu-O chains in the high Tc superconductor Y Ba2 Cu3 O7 |
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by high resolution neutron powder diffraction |
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_cod_database_code 1008403 |
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_database_code_amcsd 0016312 |
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3.8102 3.8791 11.6445 90 90 90 Pmmm |
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atom x y z occ B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
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Ba1 .5 .5 .1842 .35 .35 .35 0 0 0 |
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Y1 .5 .5 .5 .30 .30 .30 0 0 0 |
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Cu1 0 0 0 .31 .31 .31 0 0 0 |
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Cu2 0 0 .3550 .26 .26 .26 0 0 0 |
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O1 0 0 .1593 .48 .48 .48 0 0 0 |
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O2 .5 0 .3781 .39 .39 .39 0 0 0 |
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O3 0 .5 .3775 .38 .38 .38 0 0 0 |
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O4 0 .5 0 .91 1.17 .15 .57 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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