|
Phlogopite |
 |
Ventruti G, Levy D, Pavese A, Scordari F, Suard E |
| |
European Journal of Mineralogy 21 (2009) 385-396 |
|
High-temperature treatment, hydrogen behaviour and cation |
|
partitioning of a Fe-Ti bearing volcanic phlogopite by in situ neutron |
|
powder diffraction and FTIR spectroscopy |
|
Locality: Cava St.Antonio, Mt.Vulture, Italy |
|
Note: Phlogopite-1M |
|
Note: T = 10 K |
|
_database_code_amcsd 0007274 |
|
5.3187 9.2104 10.1967 90 100.148 90 C2/m |
|
atom x y z occ Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
K 0 .5 0 .86 .013 |
|
Na 0 .5 0 .08 .013 |
|
Ba 0 .5 0 .04 .013 |
|
MgM1 0 0 .5 .59 .008 |
|
FeM1 0 0 .5 .23 .008 |
|
AlM1 0 0 .5 .17 .008 |
|
MnM1 0 0 .5 .01 .008 |
|
MgM2 0 .3329 .5 .69 .006 |
|
FeM2 0 .3329 .5 .22 .006 |
|
TiM2 0 .3329 .5 .09 .006 |
|
SiT .070 .1669 .2239 .68 .0102 |
|
AlT .070 .1669 .2239 .32 .0102 |
|
O1 .329 .2213 .1683 .019 |
|
O2 .001 0 .1673 .018 |
|
O3 .1318 .1667 .3903 .0132 |
|
O4 .130 .5 .3995 .94 .0161 |
|
F4 .130 .5 .3995 .06 .0161 |
|
H .099 .527 .315 .30 .040 .034 .05 .033 .013 -.019 .013 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Phlogopite |
|
Ventruti G, Levy D, Pavese A, Scordari F, Suard E |
| |
European Journal of Mineralogy 21 (2009) 385-396 |
|
High-temperature treatment, hydrogen behaviour and cation |
|
partitioning of a Fe-Ti bearing volcanic phlogopite by in situ neutron |
|
powder diffraction and FTIR spectroscopy |
|
Locality: Cava St.Antonio, Mt.Vulture, Italy |
|
Note: Phlogopite-1M |
|
Note: T = 298 K, neutron |
|
_database_code_amcsd 0007275 |
|
5.3291 9.2281 10.2279 90 100.078 90 C2/m |
|
atom x y z occ Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
K 0 .5 0 .86 .042 |
|
Na 0 .5 0 .08 .042 |
|
Ba 0 .5 0 .04 .042 |
|
MgM1 0 0 .5 .59 .011 |
|
FeM1 0 0 .5 .23 .011 |
|
AlM1 0 0 .5 .17 .011 |
|
MnM1 0 0 .5 .01 .011 |
|
MgM2 0 .3331 .5 .69 .012 |
|
FeM2 0 .3331 .5 .22 .012 |
|
TiM2 0 .3331 .5 .09 .012 |
|
SiT .072 .1681 .2247 .68 .0143 |
|
AlT .072 .1681 .2247 .32 .0143 |
|
O1 .327 .2253 .1663 .025 |
|
O2 .008 0 .171 .024 |
|
O3 .131 .1664 .3908 .015 |
|
O4 .129 .5 .3995 .94 .016 |
|
F4 .129 .5 .3995 .06 .016 |
|
H .100 .529 .320 .30 .05 .03 .05 .05 -.01 -.02 .01 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Phlogopite |
|
Ventruti G, Levy D, Pavese A, Scordari F, Suard E |
| |
European Journal of Mineralogy 21 (2009) 385-396 |
|
High-temperature treatment, hydrogen behaviour and cation |
|
partitioning of a Fe-Ti bearing volcanic phlogopite by in situ neutron |
|
powder diffraction and FTIR spectroscopy |
|
Locality: Cava St.Antonio, Mt.Vulture, Italy |
|
Note: Phlogopite-1M |
|
Note: T = 673 K, neutron |
|
_database_code_amcsd 0007276 |
|
5.3582 9.2816 10.2972 90 100.157 90 C2/m |
|
atom x y z occ Uiso |
|
K 0 .5 0 .86 .076 |
|
Na 0 .5 0 .08 .076 |
|
Ba 0 .5 0 .04 .076 |
|
MgM1 0 0 .5 .59 .015 |
|
FeM1 0 0 .5 .23 .015 |
|
AlM1 0 0 .5 .17 .015 |
|
MnM1 0 0 .5 .01 .015 |
|
MgM2 0 .3332 .5 .69 .020 |
|
FeM2 0 .3332 .5 .22 .020 |
|
TiM2 0 .3332 .5 .09 .020 |
|
SiT .071 .1664 .2253 .68 .0194 |
|
AlT .071 .1664 .2253 .32 .0194 |
|
O1 .319 .2332 .1688 .039 |
|
O2 .027 0 .168 .051 |
|
O3 .132 .1663 .3915 .026 |
|
O4 .127 .5 .3991 .94 .035 |
|
F4 .127 .5 .3991 .06 .035 |
|
H .084 .540 .322 .30 .13 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Phlogopite |
|
Ventruti G, Levy D, Pavese A, Scordari F, Suard E |
| |
European Journal of Mineralogy 21 (2009) 385-396 |
|
High-temperature treatment, hydrogen behaviour and cation |
|
partitioning of a Fe-Ti bearing volcanic phlogopite by in situ neutron |
|
powder diffraction and FTIR spectroscopy |
|
Locality: Cava St.Antonio, Mt.Vulture, Italy |
|
Note: Phlogopite-1M |
|
Note: T = 873 K, neutron |
|
_database_code_amcsd 0007277 |
|
5.3729 9.3057 10.3469 90 100.148 90 C2/m |
|
atom x y z occ Uiso |
|
K 0 .5 0 .86 .090 |
|
Na 0 .5 0 .08 .090 |
|
Ba 0 .5 0 .04 .090 |
|
MgM1 0 0 .5 .59 .022 |
|
FeM1 0 0 .5 .23 .022 |
|
AlM1 0 0 .5 .17 .022 |
|
MnM1 0 0 .5 .01 .022 |
|
MgM2 0 .3337 .5 .69 .023 |
|
FeM2 0 .3337 .5 .22 .023 |
|
TiM2 0 .3337 .5 .09 .023 |
|
SiT .069 .166 .2272 .68 .023 |
|
AlT .069 .166 .2272 .32 .023 |
|
O1 .314 .2365 .1715 .041 |
|
O2 .041 0 .168 .065 |
|
O3 .131 .1667 .3918 .030 |
|
O4 .128 .5 .4003 .94 .039 |
|
F4 .128 .5 .4003 .06 .039 |
|
H .086 .542 .324 .30 .16 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Phlogopite |
|
Ventruti G, Levy D, Pavese A, Scordari F, Suard E |
| |
European Journal of Mineralogy 21 (2009) 385-396 |
|
High-temperature treatment, hydrogen behaviour and cation |
|
partitioning of a Fe-Ti bearing volcanic phlogopite by in situ neutron |
|
powder diffraction and FTIR spectroscopy |
|
Locality: Cava St.Antonio, Mt.Vulture, Italy |
|
Note: Phlogopite-1M |
|
Note: T = 298 K, X-Ray |
|
_database_code_amcsd 0007278 |
|
5.3305 9.2301 10.2241 90 100.018 90 C2/m |
|
atom x y z occ Uiso |
|
K 0 .5 0 .86 .0247 |
|
Na 0 .5 0 .08 .0247 |
|
Ba 0 .5 0 .04 .0247 |
|
MgM1 0 0 .5 .59 .0053 |
|
FeM1 0 0 .5 .23 .0053 |
|
AlM1 0 0 .5 .17 .0053 |
|
MnM1 0 0 .5 .01 .0053 |
|
MgM2 0 .3347 .5 .69 .0089 |
|
FeM2 0 .3347 .5 .22 .0089 |
|
TiM2 0 .3347 .5 .09 .0089 |
|
SiT .078 .1661 .2254 .68 .0093 |
|
AlT .078 .1661 .2254 .32 .0093 |
|
O1 .331 .2279 .1668 .0264 |
|
O2 .010 0 .1647 .0204 |
|
O3 .131 .1676 .3920 .0113 |
|
O4 .133 .5 .3977 .34 .0164 |
|
OH4 .133 .5 .3977 .60 .0164 |
|
F4 .133 .5 .3977 .06 .0164 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Ba0.85Ca2.15In6O12 |
| |
Baldinozzi G, Goutenoire F, Hervieu M, Suard E, Grebille D |
 |
Acta Crystallographica B52 (1996) 780-789 |
|
Incommensurate modulated disorder in Ba0.85Ca2.15In6O12 |
|
_cod_database_code 1000428 |
|
_database_code_amcsd 0009895 |
|
9.8880 9.8880 3.2170 90 90 120 P6_3/m |
|
atom x y z occ |
|
Ba1 0 0 .160 .215 |
|
Ca1 1/3 2/3 .25 |
|
In1 .3472 -.0044 .25 |
|
O1 .1935 .3048 .25 |
|
O2 .5316 .3985 .25 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Ba0.85Ca2.15In6O12 |
| |
Baldinozzi G, Goutenoire F, Hervieu M, Suard E, Grebille D |
|
Acta Crystallographica B52 (1996) 780-789 |
|
Incommensurate modulated disorder in Ba0.85Ca2.15In6O12 |
|
_cod_database_code 1000429 |
|
_database_code_amcsd 0009896 |
|
9.8880 9.8880 3.2170 90 90 120 P3 |
|
atom x y z occ |
|
Ba1 0 0 .705 .35 |
|
Ba2 0 0 .222 .17 |
|
Ba3 0 0 -.064 .31 |
|
Ca1 0 0 -.064 .10 |
|
Ca2 1/3 2/3 .267 |
|
Ca3 2/3 1/3 .745 |
|
In1 .3492 -.0005 .25 |
|
In2 .6545 .0068 .747 |
|
O1 .1910 .3040 .25 |
|
O2 .8052 .6976 .759 |
|
O3 .5293 .3970 .248 |
|
O4 .4669 .6003 .754 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Ca0.2 Mn O3 Pr0.7 Sr0.1 |
| |
Caignaert V, Suard E, Maignan A, Simon C, Raveau B |
| |
Comptes Rendus Hebdomadaires des Seances de l'Academie des Sciences 321 (1995) 515-520 |
|
Variation of the Jahn Teller distortion of Mn at the ferromagnetic |
|
transition in the CMR perovskite Pr0.7 Ca0.2 Sr0.1 Mn O3 |
|
_cod_database_code 1001704 |
|
_database_code_amcsd 0012314 |
|
5.4364 5.4462 7.6755 90 90 90 Pbnm |
|
atom x y z occ |
|
Pr1 .0056 .0306 .25 .7 |
|
Ca1 .0056 .0306 .25 .2 |
|
Sr1 .0056 .0306 .25 .1 |
|
Mn1 .5 0 0 |
|
O1 .0681 .4889 .25 |
|
O2 .7172 .2838 .0351 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Ca0.2 Mn O3 Pr0.7 Sr0.1 |
| |
Caignaert V, Suard E, Maignan A, Simon C, Raveau B |
| |
Comptes Rendus Hebdomadaires des Seances de l'Academie des Sciences 321 (1995) 515-520 |
|
Variation of the Jahn Teller distortion of Mn at the ferromagnetic |
|
transition in the CMR perovskite Pr0.7 Ca0.2 Sr0.1 Mn O3 |
|
_cod_database_code 1001705 |
|
_database_code_amcsd 0012315 |
|
5.4363 5.4462 7.6768 90 90 90 Pbnm |
|
atom x y z occ |
|
Pr1 .0056 .0306 .25 .7 |
|
Ca1 .0056 .0306 .25 .2 |
|
Sr1 .0056 .0306 .25 .1 |
|
Mn1 .5 0 0 |
|
O1 .0677 .4890 .25 |
|
O2 .7171 .2841 .0351 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Ca0.2 Mn O3 Pr0.7 Sr0.1 |
| |
Caignaert V, Suard E, Maignan A, Simon C, Raveau B |
| |
Comptes Rendus Hebdomadaires des Seances de l'Academie des Sciences 321 (1995) 515-520 |
|
Variation of the Jahn Teller distortion of Mn at the ferromagnetic |
|
transition in the CMR perovskite Pr0.7 Ca0.2 Sr0.1 Mn O3 |
|
_cod_database_code 1001706 |
|
_database_code_amcsd 0012316 |
|
5.4369 5.4467 7.6799 90 90 90 Pbnm |
|
atom x y z occ |
|
Pr1 .0057 .0304 .25 .7 |
|
Ca1 .0057 .0304 .25 .2 |
|
Sr1 .0057 .0304 .25 .1 |
|
Mn1 .5 0 0 |
|
O1 .0677 .4888 .25 |
|
O2 .7170 .2843 .0351 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Ca0.2 Mn O3 Pr0.7 Sr0.1 |
| |
Caignaert V, Suard E, Maignan A, Simon C, Raveau B |
| |
Comptes Rendus Hebdomadaires des Seances de l'Academie des Sciences 321 (1995) 515-520 |
|
Variation of the Jahn Teller distortion of Mn at the ferromagnetic |
|
transition in the CMR perovskite Pr0.7 Ca0.2 Sr0.1 Mn O3 |
|
_cod_database_code 1001707 |
|
_database_code_amcsd 0012317 |
|
5.4390 5.4521 7.6839 90 90 90 Pbnm |
|
atom x y z occ |
|
Pr1 .0053 .0309 .25 .7 |
|
Ca1 .0053 .0309 .25 .2 |
|
Sr1 .0053 .0309 .25 .1 |
|
Mn1 .5 0 0 |
|
O1 .0678 .4882 .25 |
|
O2 .7171 .2856 .0362 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Ca0.2 Mn O3 Pr0.7 Sr0.1 |
| |
Caignaert V, Suard E, Maignan A, Simon C, Raveau B |
| |
Comptes Rendus Hebdomadaires des Seances de l'Academie des Sciences 321 (1995) 515-520 |
|
Variation of the Jahn Teller distortion of Mn at the ferromagnetic |
|
transition in the CMR perovskite Pr0.7 Ca0.2 Sr0.1 Mn O3 |
|
_cod_database_code 1001708 |
|
_database_code_amcsd 0012318 |
|
5.4356 5.4549 7.6936 90 90 90 Pbnm |
|
atom x y z occ |
|
Pr1 .0060 .0290 .25 .7 |
|
Ca1 .0060 .0290 .25 .2 |
|
Sr1 .0060 .0290 .25 .1 |
|
Mn1 .5 0 0 |
|
O1 .0668 .4885 .25 |
|
O2 .7171 .2846 .0359 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Cu Nd O2.5 |
| |
Chen B, Walker D, Suard E, Scott B, Mercey B, Hervieu M, Raveau B |
| |
Inorganic Chemistry 34 (1995) 2077-2083 |
|
High pressure synthesis of Nd Cu O3-d perovskites (0 |
|
_cod_database_code 1001663 |
|
_database_code_amcsd 0012711 |
|
5.596 10.29 3.806 90 90 90 Pbam |
|
atom x y z |
|
Nd1 .3224 .3564 .5 |
|
Cu1 .2985 .0981 0 |
|
O1 .281 .098 .5 |
|
O2 .543 .223 0 |
|
O3 0 0 0 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Cu Nd O2.6 |
| |
Chen B, Walker D, Suard E, Scott B, Mercey B, Hervieu M, Raveau B |
| |
Inorganic Chemistry 34 (1995) 2077-2083 |
|
High pressure synthesis of Nd Cu O3-d perovskites (0 |
|
_cod_database_code 1001664 |
|
_database_code_amcsd 0012712 |
|
8.560 8.534 3.777 90 90 90.45 P2/m |
|
atom x y z |
|
Nd1 .5 .5 .5 |
|
Nd2 .1369 .7293 .5 |
|
Nd3 .2732 .1459 .5 |
|
Cu1 0 0 0 |
|
Cu2 .166 .420 0 |
|
Cu3 .429 .830 0 |
|
O1 .075 .159 0 |
|
O2 .366 .281 0 |
|
O3 .281 .611 0 |
|
O4 .239 .943 0 |
|
O5 .154 .424 .5 |
|
O6 .396 .824 .5 |
|
O7 0 0 .5 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Cu Nd O2.93 |
| |
Chen B, Walker D, Suard E, Scott B, Mercey B, Hervieu M, Raveau B |
| |
Inorganic Chemistry 34 (1995) 2077-2083 |
|
High pressure synthesis of Nd Cu O3-d perovskites (0 |
|
_cod_database_code 1001665 |
|
_database_code_amcsd 0012713 |
|
5.334 6.308 7.196 90 90 90 Pbnm |
|
atom x y z occ |
|
Nd1 .0250 .0961 .25 |
|
Cu1 .5 0 0 |
|
O1 .620 .975 .25 .977 |
|
O2 .276 .342 .054 .977 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Mn Nd0.7 O3 Sr0.3 |
| |
Millange F, Caignaert V, Mather G, Suard E, Raveau B |
| |
Journal of Solid State Chemistry 127 (1996) 131-135 |
|
Low temperature orthorhombic to monoclinic transition due to size |
|
effect in Nd0.7Ca0.3-xSrxMnO3: evidence for a new type of charge ordering |
|
_cod_database_code 1001734 |
|
_database_code_amcsd 0013904 |
|
5.4599 7.7110 5.4660 90 90 90 Pnma |
|
atom x y z occ |
|
Nd1 .0249 .25 -.0048 .7 |
|
Sr1 .0249 .25 -.0048 .3 |
|
Mn1 0 0 .5 |
|
O1 .4904 .25 .0656 |
|
O2 .2803 .0332 .7216 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Ca0.22 Mn Nd0.7 O3 Sr0.08 |
| |
Millange F, Caignaert V, Mather G, Suard E, Raveau B |
| |
Journal of Solid State Chemistry 127 (1996) 131-135 |
|
Low temperature orthorhombic to monoclinic transition due to size |
|
effect in Nd0.7Ca0.3-xSrxMnO3: evidence for a new type of charge ordering |
|
_cod_database_code 1001735 |
|
_database_code_amcsd 0013905 |
|
5.4708 7.6708 5.4254 90 90 90 Pnma |
|
atom x y z occ |
|
Nd1 .0348 .25 -.0061 .7 |
|
Sr1 .0348 .25 -.0061 .08 |
|
Ca1 .0348 .25 -.0061 .22 |
|
Mn1 0 0 .5 |
|
O1 .4864 .25 .0729 |
|
O2 .2882 .0378 .7153 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Ca0.3 Mn Nd0.7 O3 |
| |
Millange F, Caignaert V, Mather G, Suard E, Raveau B |
| |
Journal of Solid State Chemistry 127 (1996) 131-135 |
|
Low temperature orthorhombic to monoclinic transition due to size |
|
effect in Nd0.7Ca0.3-xSrxMnO3: evidence for a new type of charge ordering |
|
_cod_database_code 1001736 |
|
_database_code_amcsd 0013906 |
|
5.4820 7.6475 5.4096 90 90 90 Pnma |
|
atom x y z occ |
|
Nd1 .0400 .25 -.0077 .7 |
|
Ca1 .0400 .25 -.0077 .3 |
|
Mn1 0 0 .5 |
|
O1 .4837 .25 .0752 |
|
O2 .2917 .0393 .7125 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Mn Nd0.7 O3 Sr0.3 |
| |
Millange F, Caignaert V, Mather G, Suard E, Raveau B |
| |
Journal of Solid State Chemistry 127 (1996) 131-135 |
|
Low temperature orthorhombic to monoclinic transition due to size |
|
effect in Nd0.7Ca0.3-xSrxMnO3: evidence for a new type of charge ordering |
|
_cod_database_code 1001737 |
|
_database_code_amcsd 0013907 |
|
5.4494 7.6964 5.4547 90 90 90 Pnma |
|
atom x y z occ |
|
Nd1 .0259 .25 -.0052 .7 |
|
Sr1 .0259 .25 -.0052 .3 |
|
Mn1 0 0 .5 |
|
O1 .4908 .25 .0655 |
|
O2 .2808 .0332 .7215 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Ca0.22 Mn Nd0.7 O3 Sr0.08 |
| |
Millange F, Caignaert V, Mather G, Suard E, Raveau B |
| |
Journal of Solid State Chemistry 127 (1996) 131-135 |
|
Low temperature orthorhombic to monoclinic transition due to size |
|
effect in Nd0.7Ca0.3-xSrxMnO3: evidence for a new type of charge ordering |
|
_cod_database_code 1001738 |
|
_database_code_amcsd 0013908 |
|
5.4734 7.6583 5.4139 90 90 90 Pnma |
|
atom x y z occ |
|
Nd1 .0382 .25 -.0070 .7 |
|
Sr1 .0382 .25 -.0070 .08 |
|
Ca1 .0382 .25 -.0070 .22 |
|
Mn1 0 0 .5 |
|
O1 .4856 .25 .0729 |
|
O2 .2909 .0377 .7150 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Ca0.3 Mn Nd0.7 O3 |
| |
Millange F, Caignaert V, Mather G, Suard E, Raveau B |
| |
Journal of Solid State Chemistry 127 (1996) 131-135 |
|
Low temperature orthorhombic to monoclinic transition due to size |
|
effect in Nd0.7Ca0.3-xSrxMnO3: evidence for a new type of charge ordering |
|
_cod_database_code 1001739 |
|
_database_code_amcsd 0013909 |
|
5.4881 7.6337 5.3968 90 90.2 90 P2_1/m |
|
atom x y z occ |
|
Nd1 .0421 .25 -.0084 .7 |
|
Ca1 .0421 .25 -.0084 .3 |
|
Nd2 .5441 .25 .5067 .7 |
|
Ca2 .5441 .25 .5067 .3 |
|
Mn1 0 0 .5 |
|
Mn2 .5 0 0 |
|
O1 .4837 .25 .0756 |
|
O2 .9839 .25 .4240 |
|
O3 .2918 .0412 .7091 |
|
O4 .7967 .038 .7820 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
La7 Mo7 O30 |
| |
Goutenoire F, Retoux R, Suard E, Lacorre P |
| |
Journal of Solid State Chemistry 142 (1999) 228-235 |
|
Ab initio determination of the novel perovskite-related structure of |
|
La7 Mo7 O30 from powder diffraction |
|
_cod_database_code 1000500 |
|
_database_code_amcsd 0013956 |
|
17.0051 17.0051 6.8607 90 90 120 R-3 |
|
atom x y z |
|
La1 0 0 0 |
|
Mo1 0 0 .5 |
|
La2 .7803 -.00176 .3345 |
|
Mo2 .1992 .0118 .1666 |
|
O1 .2423 .0989 .3573 |
|
O2 .2931 .0454 -.0006 |
|
O3 .1719 .1153 .0404 |
|
O4 .2060 -.0716 .3094 |
|
O5 .0344 .1043 .3205 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
La7 Mo7 O30 |
| |
Goutenoire F, Retoux R, Suard E, Lacorre P |
| |
Journal of Solid State Chemistry 142 (1999) 228-235 |
|
Ab initio determination of the novel perovskite-related structure of |
|
La7 Mo7 O30 from powder diffraction |
|
_cod_database_code 1000501 |
|
_database_code_amcsd 0013957 |
|
17.00639 17.00639 6.8613 90 90 120 R-3 |
|
atom x y z |
|
La1 0 0 0 |
|
Mo1 0 0 .5 |
|
La2 .7800 -.0167 .3342 |
|
Mo2 .2001 .0131 .1660 |
|
O1 .248 .089 .343 |
|
O2 .293 .039 -.003 |
|
O3 .182 .124 .014 |
|
O4 .204 -.075 .319 |
|
O5 .036 .104 .319 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Ba2 Ca0.8 Cu2 Nd0.2 O6.86 Tl0.96 |
| |
Michel C, Suard E, Caignaert V, Martin C, Maignan A, Hervieu M, Raveau B |
| |
Physica C 178 (1991) 29-36 |
|
Neutron diffraction structure determination of the "1212"-series |
|
TlBa2Ca1-xNdxCu2O7-d |
|
_cod_database_code 1001484 |
|
_database_code_amcsd 0015022 |
|
3.85638 3.85638 12.6534 90 90 90 P4/mmm |
|
atom x y z occ |
|
Tl1 .0846 0 0 .240 |
|
Ba1 .5 .5 .2147 |
|
Ca1 .5 .5 .5 .8 |
|
Nd1 .5 .5 .5 .2 |
|
Cu1 0 0 .3717 |
|
O1 0 .5 .3779 |
|
O2 0 0 .1594 |
|
O3 .5524 .5 0 .215 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Ba2 Ca0.5 Cu2 Nd0.5 O6.86 Tl0.95 |
| |
Michel C, Suard E, Caignaert V, Martin C, Maignan A, Hervieu M, Raveau B |
| |
Physica C 178 (1991) 29-36 |
|
Neutron diffraction structure determination of the "1212"-series |
|
TlBa2Ca1-xNdxCu2O7-d |
|
_cod_database_code 1001485 |
|
_database_code_amcsd 0015023 |
|
3.87677 3.87677 12.6045 90 90 90 P4/mmm |
|
atom x y z occ |
|
Tl1 .0771 0 0 .237 |
|
Ba1 .5 .5 .2134 |
|
Ca1 .5 .5 .5 .5 |
|
Nd1 .5 .5 .5 .5 |
|
Cu1 0 0 .3696 |
|
O1 0 .5 .3780 |
|
O2 0 0 .1613 |
|
O3 .5712 .5 0 .215 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Ba2 Cu2 Nd O6.96 Tl0.96 |
| |
Michel C, Suard E, Caignaert V, Martin C, Maignan A, Hervieu M, Raveau B |
| |
Physica C 178 (1991) 29-36 |
|
Neutron diffraction structure determination of the "1212"-series |
|
TlBa2Ca1-xNdxCu2O7-d |
|
_cod_database_code 1001486 |
|
_database_code_amcsd 0015024 |
|
3.91021 3.91021 12.4916 90 90 90 P4/mmm |
|
atom x y z occ |
|
Tl1 .0717 0 0 .24 |
|
Ba1 .5 .5 .2055 |
|
Nd1 .5 .5 .5 |
|
Cu1 0 0 .3633 |
|
O1 0 .5 .3785 |
|
O2 0 0 .1662 |
|
O3 .6199 .5 0 .24 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Ba2 Ca0.09 Cu2.91 Fe0.09 O7.01 Y0.91 |
| |
Suard E, Caignaert V, Maignan A, Raveau B |
| |
Physica C 182 (1991) 219-227 |
|
The important role of pyramidal copper layers of the 123-structure in |
|
superconductivity. The oxides Ba2Y1-xCaxCu3-xFexO7 and |
|
Ba2Y1-xCaxCu3-xFexO6 |
|
_cod_database_code 1001490 |
|
_database_code_amcsd 0015029 |
|
3.8602 3.8602 11.6646 90 90 90 P4/mmm |
|
atom x y z occ |
|
Y1 .5 .5 .5 .91 |
|
Ca1 .5 .5 .5 .09 |
|
Ba1 .5 .5 .1857 |
|
Cu1 0 0 0 .91 |
|
Fe1 0 0 0 .09 |
|
Cu2 0 0 .3566 |
|
O1 0 .5 .3771 |
|
O2 0 0 .1579 |
|
O3 0 .5 0 .505 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Ba2 Ca0.12 Cu2.88 Fe0.12 O6.98 Y0.88 |
| |
Suard E, Caignaert V, Maignan A, Raveau B |
| |
Physica C 182 (1991) 219-227 |
|
The important role of pyramidal copper layers of the 123-structure in |
|
superconductivity. The oxides Ba2Y1-xCaxCu3-xFexO7 and |
|
Ba2Y1-xCaxCu3-xFexO6 |
|
_cod_database_code 1001491 |
|
_database_code_amcsd 0015030 |
|
3.8604 3.8604 11.6725 90 90 90 P4/mmm |
|
atom x y z occ |
|
Y1 .5 .5 .5 .88 |
|
Ca1 .5 .5 .5 .12 |
|
Ba1 .5 .5 .1863 |
|
Cu1 0 0 0 .88 |
|
Fe1 0 0 0 .12 |
|
Cu2 0 0 .3571 |
|
O1 0 .5 .3770 |
|
O2 0 0 .1578 |
|
O3 0 .5 0 .490 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Ba2 Ca0.15 Cu2.85 Fe0.15 O7.12 Y0.85 |
| |
Suard E, Caignaert V, Maignan A, Raveau B |
| |
Physica C 182 (1991) 219-227 |
|
The important role of pyramidal copper layers of the 123-structure in |
|
superconductivity. The oxides Ba2Y1-xCaxCu3-xFexO7 and |
|
Ba2Y1-xCaxCu3-xFexO6 |
|
_cod_database_code 1001492 |
|
_database_code_amcsd 0015031 |
|
3.8608 3.8608 11.6653 90 90 90 P4/mmm |
|
atom x y z occ |
|
Y1 .5 .5 .5 .85 |
|
Ca1 .5 .5 .5 .15 |
|
Ba1 .5 .5 .1873 |
|
Cu1 0 0 0 .85 |
|
Fe1 0 0 0 .15 |
|
Cu2 0 0 .3578 |
|
O1 0 .5 .3764 |
|
O2 0 0 .1553 |
|
O3 0 .5 0 .56 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Ba2 Ca0.24 Cu2.76 Fe0.24 O7.04 Y0.76 |
| |
Suard E, Caignaert V, Maignan A, Raveau B |
| |
Physica C 182 (1991) 219-227 |
|
The important role of pyramidal copper layers of the 123-structure in |
|
superconductivity. The oxides Ba2Y1-xCaxCu3-xFexO7 and |
|
Ba2Y1-xCaxCu3-xFexO6 |
|
_cod_database_code 1001493 |
|
_database_code_amcsd 0015032 |
|
3.8637 3.8637 11.6899 90 90 90 P4/mmm |
|
atom x y z occ |
|
Y1 .5 .5 .5 .76 |
|
Ca1 .5 .5 .5 .24 |
|
Ba1 .5 .5 .1892 |
|
Cu1 0 0 0 .76 |
|
Fe1 0 0 0 .24 |
|
Cu2 0 0 .3588 |
|
O1 0 .5 .3761 |
|
O2 0 0 .1551 |
|
O3 0 .5 0 .520 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Ba2 Ca0.09 Cu2.91 Fe0.09 O6 Y0.91 |
| |
Suard E, Caignaert V, Maignan A, Raveau B |
| |
Physica C 182 (1991) 219-227 |
|
The important role of pyramidal copper layers of the 123-structure in |
|
superconductivity. The oxides Ba2Y1-xCaxCu3-xFexO7 and |
|
Ba2Y1-xCaxCu3-xFexO6 |
|
_cod_database_code 1001494 |
|
_database_code_amcsd 0015033 |
|
3.8588 3.8588 11.8199 90 90 90 P4/mmm |
|
atom x y z occ |
|
Y1 .5 .5 .5 .91 |
|
Ca1 .5 .5 .5 .09 |
|
Ba1 .5 .5 .1952 |
|
Cu1 0 0 0 |
|
Cu2 0 0 .3611 .955 |
|
Fe1 0 0 .3611 .045 |
|
O1 0 .5 .3783 |
|
O2 0 0 .1526 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Ba2 Ca0.24 Cu2.76 Fe0.24 O6 Y0.76 |
| |
Suard E, Caignaert V, Maignan A, Raveau B |
| |
Physica C 182 (1991) 219-227 |
|
The important role of pyramidal copper layers of the 123-structure in |
|
superconductivity. The oxides Ba2Y1-xCaxCu3-xFexO7 and |
|
Ba2Y1-xCaxCu3-xFexO6 |
|
_cod_database_code 1001495 |
|
_database_code_amcsd 0015034 |
|
3.8616 3.8616 11.8163 90 90 90 P4/mmm |
|
atom x y z occ |
|
Y1 .5 .5 .5 .76 |
|
Ca1 .5 .5 .5 .24 |
|
Ba1 .5 .5 .1957 |
|
Cu1 0 0 0 |
|
Cu2 0 0 .3610 .88 |
|
Fe1 0 0 .3610 .12 |
|
O1 0 .5 .3775 |
|
O2 0 0 .1526 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Ba2 Ca0.09 Cu2.91 Fe0.09 O7.05 Y0.91 |
| |
Suard E, Caignaert V, Maignan A, Raveau B |
| |
Physica C 182 (1991) 219-227 |
|
The important role of pyramidal copper layers of the 123-structure in |
|
superconductivity. The oxides Ba2Y1-xCaxCu3-xFexO7 and |
|
Ba2Y1-xCaxCu3-xFexO6 |
|
_cod_database_code 1001496 |
|
_database_code_amcsd 0015035 |
|
3.8227 3.8227 11.6689 90 90 90 Pmmm |
|
atom x y z occ |
|
Y1 .5 .5 .5 .91 |
|
Ca1 .5 .5 .5 .09 |
|
Ba1 .5 .5 .1846 |
|
Cu1 0 0 0 |
|
Cu2 0 0 .3549 .955 |
|
Fe1 0 0 .3549 .045 |
|
O1 0 .5 .3782 |
|
O2 .5 0 .3771 |
|
O3 0 0 .1587 |
|
O4 .5 0 0 .92 |
|
O5 0 .5 0 .13 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Ba2 Ca0.24 Cu2.76 Fe0.24 O7.07 Y0.76 |
| |
Suard E, Caignaert V, Maignan A, Raveau B |
| |
Physica C 182 (1991) 219-227 |
|
The important role of pyramidal copper layers of the 123-structure in |
|
superconductivity. The oxides Ba2Y1-xCaxCu3-xFexO7 and |
|
Ba2Y1-xCaxCu3-xFexO6 |
|
_cod_database_code 1001497 |
|
_database_code_amcsd 0015036 |
|
3.8263 3.8263 11.6643 90 90 90 Pmmm |
|
atom x y z occ |
|
Y1 .5 .5 .5 .76 |
|
Ca1 .5 .5 .5 .24 |
|
Ba1 .5 .5 .1841 |
|
Cu1 0 0 0 |
|
Cu2 0 0 .3544 .88 |
|
Fe1 0 0 .3544 .12 |
|
O1 0 .5 .3766 |
|
O2 .5 0 .3760 |
|
O3 0 0 .1592 |
|
O4 .5 0 0 .93 |
|
O5 0 .5 0 .14 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Ba2 Ca0.14 Co0.12 Cu2.88 O6.96 Y0.86 |
| |
Suard E, Caignaert V, Maignan A, Bouree F, Raveau B |
| |
Physica C 210 (1993) 164-172 |
|
Influence of thermal treatment on Y1-xCaxBa2Cu3-xCoxO7. |
|
A neutron diffraction study |
|
_cod_database_code 1001586 |
|
_database_code_amcsd 0015047 |
|
3.8618 3.8618 11.6910 90 90 90 P4/mmm |
|
atom x y z occ |
|
Y1 .5 .5 .5 .86 |
|
Ca1 .5 .5 .5 .14 |
|
Ba1 .5 .5 .1872 |
|
Cu1 0 0 0 .88 |
|
Co1 0 0 0 .12 |
|
Cu2 0 0 .3575 |
|
O1 0 .5 .3770 |
|
O2 0 0 .1562 |
|
O3 .046 .5 0 .240 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Ba2 Ca0.18 Co0.24 Cu2.76 O7 Y0.82 |
| |
Suard E, Caignaert V, Maignan A, Bouree F, Raveau B |
| |
Physica C 210 (1993) 164-172 |
|
Influence of thermal treatment on Y1-xCaxBa2Cu3-xCoxO7. |
|
A neutron diffraction study |
|
_cod_database_code 1001587 |
|
_database_code_amcsd 0015048 |
|
3.8649 3.8649 11.7053 90 90 90 P4/mmm |
|
atom x y z occ |
|
Y1 .5 .5 .5 .82 |
|
Ca1 .5 .5 .5 .18 |
|
Ba1 .5 .5 .1897 |
|
Cu1 0 0 0 .76 |
|
Co1 0 0 0 .24 |
|
Cu2 0 0 .3588 |
|
O1 0 .5 .3767 |
|
O2 0 0 .1544 |
|
O3 .058 .5 0 .250 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Ba2 Ca0.27 Co0.3 Cu2.7 O7 Y0.73 |
| |
Suard E, Caignaert V, Maignan A, Bouree F, Raveau B |
| |
Physica C 210 (1993) 164-172 |
|
Influence of thermal treatment on Y1-xCaxBa2Cu3-xCoxO7. |
|
A neutron diffraction study |
|
_cod_database_code 1001588 |
|
_database_code_amcsd 0015049 |
|
3.8646 3.8646 11.7257 90 90 90 P4/mmm |
|
atom x y z occ |
|
Y1 .5 .5 .5 .73 |
|
Ca1 .5 .5 .5 .27 |
|
Ba1 .5 .5 .1903 |
|
Cu1 0 0 0 .7 |
|
Co1 0 0 0 .3 |
|
Cu2 0 0 .3600 |
|
O1 0 .5 .3762 |
|
O2 0 0 .1536 |
|
O3 .062 .5 0 .250 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Ba2 Ca0.15 Co0.36 Cu2.64 O7.05 Y0.85 |
| |
Suard E, Caignaert V, Maignan A, Bouree F, Raveau B |
| |
Physica C 210 (1993) 164-172 |
|
Influence of thermal treatment on Y1-xCaxBa2Cu3-xCoxO7. |
|
A neutron diffraction study |
|
_cod_database_code 1001589 |
|
_database_code_amcsd 0015050 |
|
3.8690 3.8690 11.6982 90 90 90 P4/mmm |
|
atom x y z occ |
|
Y1 .5 .5 .5 .85 |
|
Ca1 .5 .5 .5 .15 |
|
Ba1 .5 .5 .1912 |
|
Cu1 0 0 0 .64 |
|
Co1 0 0 0 .36 |
|
Cu2 0 0 .3598 |
|
O1 0 .5 .3763 |
|
O2 0 0 .1527 |
|
O3 .066 .5 0 .2625 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Ba2 Ca0.15 Co0.12 Cu2.88 O7.01 Y0.85 |
| |
Suard E, Caignaert V, Maignan A, Bouree F, Raveau B |
| |
Physica C 210 (1993) 164-172 |
|
Influence of thermal treatment on Y1-xCaxBa2Cu3-xCoxO7. |
|
A neutron diffraction study |
|
_cod_database_code 1001590 |
|
_database_code_amcsd 0015051 |
|
3.8424 3.8810 11.6821 90 90 90 Pmmm |
|
atom x y z occ |
|
Y1 .5 .5 .5 .85 |
|
Ca1 .5 .5 .5 .15 |
|
Ba1 .5 .5 .1858 |
|
Cu1 0 0 0 .89 |
|
Co1 0 0 0 .11 |
|
Cu2 0 0 .3565 .995 |
|
Co2 0 0 .3565 .005 |
|
O1 0 .5 .3785 |
|
O2 .5 0 .3754 |
|
O3 0 0 .1577 |
|
O4 .051 .5 0 .395 |
|
O5 .5 .051 0 .11 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Ba2 Ca0.27 Co0.36 Cu2.64 O7.05 Y0.73 |
| |
Suard E, Caignaert V, Maignan A, Bouree F, Raveau B |
| |
Physica C 210 (1993) 164-172 |
|
Influence of thermal treatment on Y1-xCaxBa2Cu3-xCoxO7. |
|
A neutron diffraction study |
|
_cod_database_code 1001591 |
|
_database_code_amcsd 0015052 |
|
3.8666 3.8666 11.6726 90 90 90 P4/mmm |
|
atom x y z occ |
|
Y1 .5 .5 .5 .73 |
|
Ca1 .5 .5 .5 .27 |
|
Ba1 .5 .5 .1886 |
|
Cu1 0 0 0 .73 |
|
Co1 0 0 0 .27 |
|
Cu2 0 0 .3585 .955 |
|
Co2 0 0 .3585 .045 |
|
O1 0 .5 .3758 |
|
O2 0 0 .1564 |
|
O3 .059 .5 0 .2625 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Mn Nd0.5 O3 Sr0.5 |
| |
Caignaert V, Millange F, Hervieu M, Suard E, Raveau B |
| |
Solid State Communications 99 (1996) 173-177 |
|
The manganite Nd0.5 Sr0.5 Mn O3: a rare distortion of the perovskite |
|
_cod_database_code 1001765 |
|
_database_code_amcsd 0015489 |
|
5.431 7.625 5.477 90 90 90 Imma |
|
atom x y z occ |
|
Nd1 0 .25 .0016 .5 |
|
Sr1 0 .25 .0016 .5 |
|
Mn1 0 0 .5 |
|
O1 0 .25 .5534 |
|
O2 .25 .0268 .75 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
Multiple datasets can be concatenated into a single downloadable file by
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