|
Nitrobarite |
 |
Nowotny H, Heger G |
 |
Acta Crystallographica C39 (1983) 952-956 |
|
Structure refinement of strontium nitrate, Sr(NO3)2, and barium nitrate, Ba(NO3)2 |
|
Locality: synthetic |
|
_database_code_amcsd 0009978 |
|
8.1184 8.1184 8.1184 90 90 90 Pa3 |
|
atom x y z B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Ba 0 0 0 .00444 .00444 .00444 .00010 .00010 .00010 |
|
N .35139 .35139 .35139 .00596 .00596 .00596 .00102 .00102 .00102 |
|
O .28553 .29105 .47627 .01020 .00914 .00762 .00350 .00370 .00310 |
|
|
| Download AMC data (View Text File)
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|
| |
|
Sr(NO3)2 |
| |
Nowotny H, Heger G |
|
Acta Crystallographica C39 (1983) 952-956 |
|
Structure refinement of strontium nitrate, Sr(NO3)2, and barium nitrate, Ba(NO3)2 |
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Locality: synthetic |
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_database_code_amcsd 0009979 |
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7.7813 7.7813 7.7813 90 90 90 Pa3 |
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atom x y z B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Sr 0 0 0 .00412 .00412 .00412 .00006 .00006 .00006 |
|
N .34510 .34510 .34510 .00467 .00467 .00467 .00019 .00019 .00019 |
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O .27376 .28503 .47538 .00824 .00804 .00514 .00164 .00185 .00152 |
|
|
| Download AMC data (View Text File)
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|
| |
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Na3SbS4*9H2O |
| |
Mereiter K, Preisinger A, Guth H, Heger G, Hiebl K, Mikenda W |
 |
Zeitschrift fur Kristallographie 150 (1979) 215-229 |
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Hydrogen bonds in Schlippe's salt, Na3SbS4*9H2O and Na3SbS4*9D2O: |
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Diffraction and spectroscopic studies in the temperature range of |
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75K to 295 K |
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Note: sample at T = 105 K |
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_database_code_amcsd 0010815 |
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11.878 11.878 11.878 90 90 90 P2_13 |
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atom x y z Biso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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Na1 .29175 .29175 .29175 .72 .0091 .0091 .0091 0 0 0 |
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Na2 .44977 .44977 .44977 .66 .0083 .0083 .0083 0 0 0 |
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Na3 .60484 .60484 .60484 .66 .0084 .0084 .0084 0 0 0 |
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Sb .03840 .03840 .03840 .52 .0066 .0066 .0066 0 0 0 |
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S1 .92520 .92520 .92520 .79 .0100 .0100 .0100 0 0 0 |
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S2 .15051 .15032 .92169 .58 .0042 .0101 .0078 .0009 .0015 .0004 |
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O1 -.02558 .36670 .92586 .65 .0097 .0070 .0081 .0009 .0011 -.0010 |
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O2 .18500 .69551 .99234 .74 .0091 .0095 .0095 -.0011 .0000 -.0026 |
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O3 .10095 .25624 .33022 .82 .0083 .0093 .0137 .0012 .0007 .0006 |
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D1 .02305 .30139 .92029 1.73 .0242 .0170 .0247 .0073 .0010 -.0036 |
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D2 -.07450 .36616 .86074 1.54 .0208 .0216 .0160 -.0003 -.0055 -.0018 |
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D3 .25285 .66112 .02037 1.81 .0185 .0247 .0255 .0033 -.0055 -.0005 |
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D4 .16960 .75891 .04109 1.75 .0259 .0192 .0213 .0009 .0001 -.0057 |
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D5 .04849 .22898 .27438 2.17 .0227 .0306 .0292 -.0043 -.0081 .0050 |
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D6 .05965 .30799 .37455 2.84 .0363 .0207 .0509 .0055 .0206 -.0061 |
|
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| Download AMC data (View Text File)
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|
| |
|
Urea |
|
Guth H, Heger G, Klein S, Treutmann W, Scheringer C |
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Zeitschrift fur Kristallographie 153 (1980) 237-254 |
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Strukturverfeinerung von harnstoff mit neutronenbeugungsdaten bei |
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60, 123, 293 K und X-N- und X-X (1s2)-synthesen bei etwa 100 K |
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Sample: T = 100 K |
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_database_code_amcsd 0010831 |
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5.576 5.576 4.692 90 90 90 P-42_1m |
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atom x y z U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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C 0 .5 .3290 .0127 .0127 .0056 .0006 0 0 |
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O 0 .5 .5970 .0161 .0161 .0052 .0015 0 0 |
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N .1455 .6455 .1791 .0244 .0244 .0082 -.0118 .0001 .0001 |
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H1 .2561 .7561 .2855 .0403 .0403 .0256 -.0192 -.0022 -.0022 |
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H2 .1429 .6429 -.0370 .0403 .0403 .0153 -.0132 .0021 .0021 |
|
|
| Download AMC data (View Text File)
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|
| |
|
Urea |
|
Guth H, Heger G, Klein S, Treutmann W, Scheringer C |
|
Zeitschrift fur Kristallographie 153 (1980) 237-254 |
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Strukturverfeinerung von harnstoff mit neutronenbeugungsdaten bei |
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60, 123, 293 K und X-N- und X-X (1s2)-synthesen bei etwa 100 K |
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Sample: T = 293 K |
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_database_code_amcsd 0010832 |
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5.645 5.645 4.704 90 90 90 P-42_1m |
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atom x y z U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
C 0 .5 .3328 .0353 .0353 .0155 .0006 0 0 |
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O 0 .5 .5976 .0506 .0506 .0160 .0038 0 0 |
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N .1418 .6418 .1830 .0692 .0692 .0251 -.0353 -.0003 -.0003 |
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H1 .2527 .7527 .2839 .0838 .0838 .0478 -.0429 -.0071 -.0071 |
|
H2 .1389 .6389 -.0306 .0853 .0853 .0267 -.0292 .0041 .0041 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Urea |
|
Guth H, Heger G, Klein S, Treutmann W, Scheringer C |
|
Zeitschrift fur Kristallographie 153 (1980) 237-254 |
|
Strukturverfeinerung von harnstoff mit neutronenbeugungsdaten bei |
|
60, 123, 293 K und X-N- und X-X (1s2)-synthesen bei etwa 100 K |
|
Sample: T = 123 K |
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_database_code_amcsd 0010833 |
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5.578 5.578 4.695 90 90 90 P-42_1m |
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atom x y z U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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C 0 .5 .3290 .0174 .0174 .0116 .0008 0 0 |
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O 0 .5 .5970 .0220 .0220 .0119 .0020 0 0 |
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N .1445 .6445 .1791 .0333 .0333 .0149 -.0161 .0002 .0002 |
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H1 .2561 .7561 .2855 .0484 .0484 .0308 -.0231 -.0027 -.0027 |
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H2 .1429 .6429 -.0370 .0485 .0485 .0184 -.0159 .0025 .0025 |
|
|
| Download AMC data (View Text File)
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|
| |
|
Urea |
|
Guth H, Heger G, Klein S, Treutmann W, Scheringer C |
|
Zeitschrift fur Kristallographie 153 (1980) 237-254 |
|
Strukturverfeinerung von harnstoff mit neutronenbeugungsdaten bei |
|
60, 123, 293 K und X-N- und X-X (1s2)-synthesen bei etwa 100 K |
|
Sample: T = 60 K |
|
_database_code_amcsd 0010834 |
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5.572 5.572 4.686 90 90 90 P-42_1m |
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atom x y z U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
C 0 .5 .3265 .0084 .0084 .0080 .0002 0 0 |
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O 0 .5 .5949 .0114 .0114 .0087 -.0001 0 0 |
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N .1455 .6455 .1770 .0156 .0156 .0121 -.0060 .0002 .0002 |
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H1 .2571 .7571 .2808 .0307 .0307 .0233 -.0118 -.0007 -.0007 |
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H2 .1433 .6433 -.0411 .0326 .0326 .0184 -.0086 .0021 .0021 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
MnFeF5(H2O)2 |
| |
Laligant Y, Pannetier J, Leblanc M, Labbe P, Heger G, Ferey G |
| |
Zeitschrift fur Kristallographie 181 (1987) 1-10 |
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Crystal structure refinement of the inverse weberite MnFeF5(H2O)2 |
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_cod_database_code 1000227 |
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_database_code_amcsd 0010976 |
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7.5635 10.901 6.7319 90 90 90 Imma |
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atom x y z U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
Mn1 0 0 0 .0105 .0115 .0152 0 0 -.0033 |
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Fe1 .25 .25 .25 .0073 .0075 .0113 0 -.0008 0 |
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F1 .2924 .1252 .4444 .0167 .0175 .0229 .0043 .0021 .0088 |
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F2 0 .25 .3237 .0076 .0210 .0215 0 0 0 |
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O1 .5 .5711 .2000 .0220 .0443 .0177 0 0 .0075 |
|
H1 .080 .096 .650 |
|
|
| Download AMC data (View Text File)
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|
| |
|
Cerussite |
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Chevrier G, Giester G, Heger G, Jarosch D, Wildner M, Zemann J |
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Zeitschrift fur Kristallographie 199 (1992) 67-74 |
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Neutron single-crystal refinement of cerussite, PbCO3, and comparison with other |
|
aragonite-type carbonates |
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Locality: Pribram, Czech Republic |
|
_database_code_amcsd 0011016 |
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5.179 8.492 6.141 90 90 90 Pmcn |
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atom x y z U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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Pb .25 .41702 .24560 .0115 .0101 .0110 0 0 .0001 |
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C .25 .76221 .08718 .0098 .0107 .0087 0 0 .0000 |
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O1 .25 .91299 .09649 .0206 .0116 .0183 0 0 .0028 |
|
O2 .46445 .68597 .08893 .0110 .0181 .0216 .0032 .0011 -.0033 |
|
|
| Download AMC data (View Text File)
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|
| |
|
N S |
| |
Heger G, Klein S, Pintschovius L, Kahlert H |
| |
Journal of Solid State Chemistry 23 (1978) 341-347 |
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Determination of the crystal structure of (S N)x by neutron diffraction |
|
_cod_database_code 1008023 |
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_database_code_amcsd 0015970 |
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4.11 4.43 7.63 90 110.0 90 P2_1/c |
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atom x y z occ |
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S1 .175 .789 .343 .90 |
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N1 .136 .432 .321 .90 |
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N2 .27 .05 .37 .05 |
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S2 .27 .05 .37 .05 |
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N3 .06 .76 .39 .05 |
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S3 .06 .76 .39 .05 |
|
|
| Download AMC data (View Text File)
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|
| |
|
F7 Fe Na2 Ni |
| |
Laligant Y, Calage Y, Heger G, Pannetier J, Ferey G |
| |
Journal of Solid State Chemistry 78 (1989) 66-77 |
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Ordered Magnetic Frustration VII. Na2 Ni Fe F7: Reexamination of |
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Its Crystal Structure in the True Space Group after Corrections from |
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Renninger Effect and Refinement of Its Frustrated Magnetic Structure at |
|
4.2 and 55 K |
|
_cod_database_code 1000257 |
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_database_code_amcsd 0013630 |
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7.2338 10.3050 7.4529 90 90 90 Imma |
|
atom x y z U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
Na1 0 0 0 .0236 .0568 .0190 0 0 .0189 |
|
Na2 .25 .25 .75 .0223 .0230 .0667 0 -.0036 0 |
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Ni1 .25 .25 .25 .0068 .0066 .0082 0 .0011 0 |
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Fe1 0 0 .5 .0090 .0084 .0083 0 0 .0025 |
|
F1 0 .25 .1473 .0074 .0286 .0177 0 0 0 |
|
F2 0 .4109 .7299 .0229 .0207 .0109 0 0 .0016 |
|
F3 .1960 .3840 .4348 .0162 .0188 .0290 .0051 .0011 -.0108 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
F7 Fe Na2 Ni |
| |
Laligant Y, Calage Y, Heger G, Pannetier J, Ferey G |
| |
Journal of Solid State Chemistry 78 (1989) 66-77 |
|
Ordered Magnetic Frustration VII. Na2 Ni Fe F7: Reexamination of |
|
Its Crystal Structure in the True Space Group after Corrections from |
|
Renninger Effect and Refinement of Its Frustrated Magnetic Structure at |
|
4.2 and 55 K |
|
_cod_database_code 1000258 |
|
_database_code_amcsd 0013631 |
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7.203 10.255 7.429 90 90 90 Imma |
|
atom x y z |
|
Na1 0 0 0 |
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Na2 .25 .25 .75 |
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Ni1 .25 .25 .25 |
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Fe1 0 0 .5 |
|
F1 0 .25 .143 |
|
F2 0 .417 .733 |
|
F3 .196 .377 .429 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
F7 Fe Na2 Ni |
| |
Laligant Y, Calage Y, Heger G, Pannetier J, Ferey G |
| |
Journal of Solid State Chemistry 78 (1989) 66-77 |
|
Ordered Magnetic Frustration VII. Na2 Ni Fe F7: Reexamination of |
|
Its Crystal Structure in the True Space Group after Corrections from |
|
Renninger Effect and Refinement of Its Frustrated Magnetic Structure at |
|
4.2 and 55 K |
|
_cod_database_code 1000259 |
|
_database_code_amcsd 0013632 |
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7.203 10.256 7.429 90 90 90 Imma |
|
atom x y z |
|
Na1 0 0 0 |
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Na2 .25 .25 .75 |
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Ni1 .25 .25 .25 |
|
Fe1 0 0 .5 |
|
F1 0 .25 .146 |
|
F2 0 .416 .734 |
|
F3 .196 .376 .428 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
YBa2(Cu.95Fe.05)3O7 |
| |
Roth G, Heger G, Renker B, Pannetier J, Caignaert V, Hervieu M, Raveau B |
| |
Physica C 153 (1988) 972-973 |
|
Crystallographic study of the tetragonal high-Tc superconductor |
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YBa2(Cu.95Fe.05)3O7 |
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_cod_database_code 1001377 |
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_database_code_amcsd 0015010 |
|
3.863 3.863 11.626 90 90 90 P4/mmm |
|
atom x y z occ |
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Y1 .5 .5 .5 |
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Ba1 .5 .5 .1861 |
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Cu1 0 0 0 .98 |
|
Cu2 0 0 .3574 |
|
O1 0 .5 0 .50 |
|
O2 .5 0 .3782 |
|
O3 0 0 .1573 .96 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Ba2 Cu2.98 O6.96 Y |
| |
Roth G, Heger G, Renker B, Pannetier J, Caignaert V, Hervieu M, Raveau B |
| |
Physica C 153 (1988) 972-973 |
|
Crystallographic study of the tetragonal high-Tc superconductor |
|
YBa2(Cu.95Fe.05)3O7 |
|
_cod_database_code 1001378 |
|
_database_code_amcsd 0015011 |
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3.858 3.858 11.585 90 90 90 P4/mmm |
|
atom x y z occ |
|
Y1 .5 .5 .5 |
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Ba1 .5 .5 .1853 |
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Cu1 0 0 0 .978 |
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Cu2 0 0 .3568 |
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O1 0 .5 0 .50 |
|
O2 .5 0 .3779 |
|
O3 0 0 .1580 .98 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Ba2 Cu2.93 O7 Y |
| |
Roth G, Heger G, Renker B, Pannetier J, Caignaert V, Hervieu M, Raveau B |
| |
Physica C 153 (1988) 972-973 |
|
Crystallographic study of the tetragonal high-Tc superconductor |
|
YBa2(Cu.95Fe.05)3O7 |
|
_cod_database_code 1001379 |
|
_database_code_amcsd 0015012 |
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3.862 3.862 11.673 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 .0057 .0057 .0081 0 0 0 |
|
Ba1 .5 .5 .1855 .0109 .0109 .0102 0 0 0 |
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Cu1 0 0 0 .941 .0101 .0101 .0064 0 0 0 |
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Cu2 0 0 .3565 .996 .0054 .0054 .0109 0 0 0 |
|
O1 0 .5 0 .484 .037 .013 .014 0 0 0 |
|
O2 .5 0 .3781 .0028 .009 .0135 0 0 0 |
|
O3 0 0 .1589 .0209 .0209 .0100 0 0 0 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Cr F7 Na2 Ni |
| |
Laligant Y, Ferey G, Heger G, Pannetier J |
| |
Zeitschrift fur Anorganische und Allgemeine Chemie 553 (1987) 163-171 |
|
Refinement of the crystal and frustrated magnetic structures of the |
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direct weberite Na2 Ni Cr F7 by neutron powder diffraction |
|
_cod_database_code 1000237 |
|
_database_code_amcsd 0015791 |
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7.183 10.224 7.414 90 90 90 Imma |
|
atom x y z |
|
Na1 0 0 0 |
|
Na2 .25 .25 .75 |
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F1 0 .25 .144 |
|
F2 0 .4120 .7265 |
|
F3 .1957 .3850 .4361 |
|
Ni1 .25 .25 .25 |
|
Cr1 0 0 .5 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Ba2 Cu3 O6 Y |
| |
Roth G, Renker B, Heger G, Hervieu M, Domenges B, Raveau B |
| |
Zeitschrift fur Physik, B 69 (1987) 53-59 |
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On the structure of non-superconducting YBa2Cu3O(6+ $-epsilon) |
|
_cod_database_code 1001421 |
|
_database_code_amcsd 0015852 |
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3.865 3.865 11.852 90 90 90 P4/mmm |
|
atom x y z U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
Y1 .5 .5 .5 .0053 .0053 .0086 0 0 0 |
|
Ba1 .5 .5 .1951 .0085 .0085 .0100 0 0 0 |
|
Cu1 0 0 0 .0139 .0139 .0113 0 0 0 |
|
Cu2 0 0 .3609 .0043 .0043 .0122 0 0 0 |
|
O1 .5 0 .3793 .0040 .0078 .0140 0 0 0 |
|
O2 0 0 .1521 .0166 .0166 .0136 0 0 0 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Ba2 Cu2.79 Fe0.15 O6.92 Y |
| |
Roth G, Heger G, Renker B, Pannetier J, Caignaert V, Hervieu M, Raveau B |
| |
Zeitschrift fur Physik, B 71 (1988) 43-52 |
|
Crystallographic study of tetragonal, superconducting |
|
YBa2(Cu0.93Fe0.05)3O7 |
|
_cod_database_code 1001422 |
|
_database_code_amcsd 0015853 |
|
3.863 3.863 11.626 90 90 90 P4/mmm |
|
atom x y z occ |
|
Y1 .5 .5 .5 |
|
Ba1 .5 .5 .1861 |
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Cu1 0 0 0 .86 |
|
Fe1 0 0 0 .1 |
|
Cu2 0 0 .3574 .97 |
|
Fe2 0 0 .3574 .03 |
|
O1 0 .5 0 .50 |
|
O2 .5 0 .3782 |
|
O3 0 0 .1573 .96 |
|
|
| Download AMC data (View Text File)
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Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Ba2 Cu2.79 Fe0.15 O6.96 Y |
| |
Roth G, Heger G, Renker B, Pannetier J, Caignaert V, Hervieu M, Raveau B |
| |
Zeitschrift fur Physik, B 71 (1988) 43-52 |
|
Crystallographic study of tetragonal, superconducting |
|
YBa2(Cu0.93Fe0.05)3O7 |
|
_cod_database_code 1001423 |
|
_database_code_amcsd 0015854 |
|
3.858 3.858 11.585 90 90 90 P4/mmm |
|
atom x y z occ |
|
Y1 .5 .5 .5 |
|
Ba1 .5 .5 .1853 |
|
Cu1 0 0 0 .86 |
|
Fe1 0 0 0 .1 |
|
Cu2 0 0 .3568 .97 |
|
Fe2 0 0 .3568 .03 |
|
O1 0 .5 0 .50 |
|
O2 .5 0 .3779 |
|
O3 0 0 .1580 .98 |
|
|
| Download AMC data (View Text File)
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Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Ba2 Cu2.79 Fe0.15 O6.96 Y |
| |
Roth G, Heger G, Renker B, Pannetier J, Caignaert V, Hervieu M, Raveau B |
| |
Zeitschrift fur Physik, B 71 (1988) 43-52 |
|
Crystallographic study of tetragonal, superconducting |
|
YBa2(Cu0.93Fe0.05)3O7 |
|
_cod_database_code 1001424 |
|
_database_code_amcsd 0015855 |
|
3.862 3.862 11.673 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) |
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Y1 .5 .5 .5 .0057 .0057 .0081 0 0 0 |
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Ba1 .5 .5 .1855 .0109 .0109 .0102 0 0 0 |
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Cu1 0 0 0 .86 .0101 .0101 .0064 0 0 0 |
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Fe1 0 0 0 .1 .0101 .0101 .0064 0 0 0 |
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Cu2 0 0 .3565 .97 .0054 .0054 .0109 0 0 0 |
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Fe2 0 0 .3565 .03 .0054 .0054 .0109 0 0 0 |
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O1 0 .5 0 .484 .037 .013 .014 0 0 0 |
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O2 .5 0 .3781 .0028 .009 .0135 0 0 0 |
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O3 0 0 .1589 .0209 .0209 .0100 0 0 0 |
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