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Kalicinite |
 |
Thomas J O, Tellgren R, Olovsson I |
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Acta Crystallographica B30 (1974) 1155-1166 |
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Hydrogen-bond studies. LXXXIV. An X-ray diffraction study |
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of the structures of KHCO3 and KDCO3 at 298, 219 and 95 K |
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Locality: Synthetic |
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Note: T = 298 K |
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_database_code_amcsd 0018502 |
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15.1725 5.6283 3.7110 90 104.631 90 P2_1/a |
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atom x y z |
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K .16533 .02177 .29533 |
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H .011 .682 -.465 |
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C .11967 .51500 -.14363 |
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O(1) .19329 .52915 .09482 |
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O(2) .08221 .31998 -.27353 |
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O(3) .07761 .71772 -.27448 |
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Kalicinite |
|
Thomas J O, Tellgren R, Olovsson I |
|
Acta Crystallographica B30 (1974) 1155-1166 |
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Hydrogen-bond studies. LXXXIV. An X-ray diffraction study |
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of the structures of KHCO3 and KDCO3 at 298, 219 and 95 K |
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Locality: Synthetic |
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Note: T = 219 K |
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_database_code_amcsd 0018503 |
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15.1538 5.6186 3.6868 90 104.356 90 P2_1/a |
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atom x y z |
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K .16561 .03227 .29500 |
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H .016 .694 -.451 |
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C .11977 .52253 -.14404 |
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O(1) .19336 .54280 .09426 |
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O(2) .08305 .32869 -.27406 |
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O(3) .07657 .72763 -.27523 |
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| |
|
Kalicinite |
|
Thomas J O, Tellgren R, Olovsson I |
|
Acta Crystallographica B30 (1974) 1155-1166 |
|
Hydrogen-bond studies. LXXXIV. An X-ray diffraction study |
|
of the structures of KHCO3 and KDCO3 at 298, 219 and 95 K |
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Locality: Synthetic |
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Note: T = 95 K |
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Note z-coordinate of O3 has been modified with a negative sign |
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_database_code_amcsd 0018504 |
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15.1150 5.6044 3.6609 90 103.980 90 P2_1/a |
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atom x y z |
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K .16595 .03487 .29497 |
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H .025 .704 -.437 |
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C .11972 .52447 -.14471 |
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O(1) .19339 .54594 .09602 |
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O(2) .08305 .32975 -.27538 |
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O(3) .07652 .73126 -.27632 |
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| |
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Kalicinite |
|
Thomas J O, Tellgren R, Olovsson I |
|
Acta Crystallographica B30 (1974) 1155-1166 |
|
Hydrogen-bond studies. LXXXIV. An X-ray diffraction study |
|
of the structures of KHCO3 and KDCO3 at 298, 219 and 95 K |
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Locality: Synthetic |
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Note: T = 298 K |
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_database_code_amcsd 0018505 |
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15.1948 5.6307 3.7107 90 104.567 90 P2_1/a |
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atom x y z |
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K .16540 .02850 .29583 |
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D .021 .691 -.449 |
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C .12005 .51990 -.14296 |
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O(1) .19350 .53839 .09399 |
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O(2) .08330 .32577 -.27233 |
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O(3) .07721 .72337 -.27330 |
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View JMOL 3-D Structure
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| |
|
Kalicinite |
|
Thomas J O, Tellgren R, Olovsson I |
|
Acta Crystallographica B30 (1974) 1155-1166 |
|
Hydrogen-bond studies. LXXXIV. An X-ray diffraction study |
|
of the structures of KHCO3 and KDCO3 at 298, 219 and 95 K |
|
Locality: Synthetic |
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Note: T = 219 K |
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_database_code_amcsd 0018506 |
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15.1700 5.6183 3.6885 90 104.297 90 P2_1/a |
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atom x y z |
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K .16564 .03511 .29554 |
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D .021 .691 -.436 |
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C .11998 .52409 -.14324 |
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O(1) .19366 .54640 .09394 |
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O(2) .08384 .33107 -.27292 |
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O(3) .07660 .72990 -.27377 |
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View JMOL 3-D Structure
|
| |
|
Kalicinite |
|
Thomas J O, Tellgren R, Olovsson I |
|
Acta Crystallographica B30 (1974) 1155-1166 |
|
Hydrogen-bond studies. LXXXIV. An X-ray diffraction study |
|
of the structures of KHCO3 and KDCO3 at 298, 219 and 95 K |
|
Locality: Synthetic |
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Note: T = 95 K |
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_database_code_amcsd 0018507 |
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15.1311 5.6054 3.6644 90 103.953 90 P2_1/a |
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atom x y z |
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K .16597 .03652 .29521 |
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D .020 .698 -.440 |
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C .11996 .52529 -.14310 |
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O(1) .19359 .54843 .09574 |
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O(2) .08350 .33109 -.27406 |
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O(3) .07649 .73230 -.27458 |
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View JMOL 3-D Structure
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Retgersite |
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McIntyre G J, Ptasiewicz-Bak H, Olovsson I |
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Acta Crystallographica B46 (1990) 27-39 |
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Bonding deformation and superposition effects in the |
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electron density of tetragonal nickel sulfate hexadeuterate NiSO4*6D2O |
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Sample: neutron refinement |
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Note: anisoU's from ICSD |
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_database_code_amcsd 0009837 |
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6.7803 6.7803 18.288 90 90 90 P4_32_12 |
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atom x y z Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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Ni -.2104 -.2104 0 .0095 .0102 .0102 .0081 -.0024 -.0015 .0015 |
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S -.7090 -.7090 0 .0101 .0076 .0076 .0150 .0017 -.0018 .0018 |
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O4 -.6217 -.6205 -.06589 .0255 .0395 .0182 .0189 -.0095 .0097 -.0010 |
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O5 -.9229 -.6725 -.00020 .0228 .0118 .0205 .036 .0036 -.0022 -.0072 |
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O1 -.1726 .0469 -.05257 .0229 .0269 .020 .0218 -.0124 -.0117 .0119 |
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O2 -.4701 -.2442 -.05628 .0159 .0109 .0132 .0235 -.0004 -.0040 .0000 |
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O3 -.0655 -.3568 -.08475 .0150 .0169 .0154 .0127 .0020 .0006 -.0016 |
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D11 -.0776 .1459 -.04018 .0272 .0237 .0224 .0354 -.0070 -.0042 .0033 |
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D12 .7511 .0839 -.09466 .0295 .0375 .0287 .0222 -.0015 -.0071 .0064 |
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D21 .4334 -.1433 -.04725 .0306 .0216 .0276 .0426 .0082 -.0050 -.0007 |
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D22 .4653 -.3723 -.05872 .0254 .0208 .0236 .0317 -.0063 -.0039 -.0029 |
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D31 .0144 -.4643 -.06653 .0296 .0286 .0262 .0339 .0106 -.0008 .0013 |
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D32 .0160 -.2716 -.11624 .0253 .0263 .0286 .0210 -.0011 .0061 .0010 |
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View JMOL 3-D Structure
|
| |
|
Retgersite |
|
McIntyre G J, Ptasiewicz-Bak H, Olovsson I |
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Acta Crystallographica B46 (1990) 27-39 |
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Bonding deformation and superposition effects in the |
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electron density of tetragonal nickel sulfate hexadeuterate NiSO4*6D2O |
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Sample: X-ray refinement |
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_database_code_amcsd 0009838 |
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6.7803 6.7803 18.288 90 90 90 P4_32_12 |
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atom x y z Uiso |
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Ni -.21039 -.21039 0 .0146 |
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S -.70910 -.70910 0 .0167 |
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O4 -.61965 .37988 -.06604 .0318 |
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O5 -.92339 .32770 -.00050 .0287 |
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ODw1 -.17284 .04673 -.05278 .0301 |
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ODw2 -.47011 -.24399 -.05617 .0225 |
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ODw3 -.06596 .64363 -.08493 .0213 |
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Wegscheiderite |
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Fernandes N G, Tellgren R, Olovsson I |
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Acta Crystallographica B46 (1990) 466-474 |
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Structure and electron density of pentasodium trihydrogentetracarbonate |
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Locality: synthetic |
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Note: anisotropic displacement factors from ICSD |
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_database_code_amcsd 0009841 |
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3.4762 10.0393 15.5969 107.770 95.589 95.028 P-1 |
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atom x y z Uiso B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
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Na1 .78632 .67317 .04873 .01898 .03167 .004102 .001761 -.00096 .000306 .001080 |
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Na2 .81130 .18185 .09932 .02000 .02881 .004819 .002358 .003074 .002053 .001907 |
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Na3 .18047 .71800 .27916 .01813 .02772 .003293 .001980 .000425 .000437 .000705 |
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Na4 .42761 .21298 .30787 .01853 .03099 .003063 .001936 .001006 .001564 .000359 |
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Na5 .77185 .74803 .47762 .01780 .03072 .003263 .001894 .001503 .001531 .000854 |
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C1 .41972 .47544 .13898 .01291 .02197 .002619 .001280 .001033 .000897 .000634 |
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C2 .13807 .46837 .37668 .01216 .02240 .002318 .001151 .000805 .000545 .000565 |
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C3 .23680 .93709 .12978 .01322 .02433 .002692 .001182 .000628 .000545 .000565 |
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C4 .75976 .99593 .38122 .01149 .02094 .002191 .001072 .000680 .000822 .000429 |
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O1 .28749 .55431 .09748 .02201 .03352 .005138 .002499 .002264 -.00016 .002256 |
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O2 .37640 .34347 .10976 .01874 .03460 .002607 .001831 .000839 -.00022 .000143 |
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O3 .62239 .54136 .22131 .01733 .03626 .002823 .001370 -.00025 -.00046 .000381 |
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O4 .94197 .38381 .30290 .01703 .03223 .003046 .001423 -.00086 -.00100 .000522 |
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O5 .18035 .60058 .39492 .01565 .03168 .002293 .001587 .001188 .00055 .000625 |
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O6 .30491 .40970 .43290 .01691 .03922 .002814 .001350 .001878 -.00038 .000808 |
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O7 .30385 .85333 .05650 .01947 .04048 .004107 .001313 .001590 .002183 .000384 |
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O8 .30195 .06961 .15427 .01728 .03496 .002683 .001773 .000399 .001535 .000861 |
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O9 .07345 .87712 .18646 .01772 .04183 .002835 .001489 .000445 .002725 .000762 |
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O10 .88991 .06120 .32907 .01803 .03742 .003326 .001819 .001322 .002918 .001288 |
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O11 .73764 .86380 .36291 .01512 .03165 .002175 .001471 .000847 .001296 .000470 |
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O12 .64812 .07382 .45689 .01705 .03623 .002793 .001428 .001826 .002553 .000197 |
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H1 .715 .469 .248 .044 |
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H2 .5 .5 .5 .044 |
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H3 .009 .955 .239 .044 |
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H4 .5 0 .5 .044 |
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|
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View JMOL 3-D Structure
|
| |
|
Retgersite |
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Ptasiewicz-Bak H, Olovsson I, McIntyre G J |
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Acta Crystallographica B49 (1993) 192-201 |
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Bonding deformation and superposition in the |
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electron density of tetragonal NiSO4*6H2O at 25K |
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Sample: T = 25 K, neutron refinement |
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Note: anisoU's from ICSD |
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_database_code_amcsd 0009870 |
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6.7778 6.7778 18.176 90 90 90 P4_32_12 |
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atom x y z Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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Ni -.21245 -.21245 0 .0027 .0028 .0028 .0025 -.0003 .0000 .0000 |
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S -.70911 -.70911 0 .0030 .0028 .0028 .0035 -.0003 .0003 -.0003 |
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O4 -.61859 -.62248 -.06655 .0058 .0071 .0052 .0050 -.0013 .0022 .0003 |
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O5 -.92505 -.67228 -.00159 .0053 .0032 .0053 .0073 .0007 -.0004 -.0004 |
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O1 -.17388 .04476 -.05344 .0068 .0081 .0056 .0067 -.0024 -.0022 .0021 |
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O2 -.47243 -.24605 -.05701 .0056 .0047 .0057 .0064 -.0001 -.0012 -.0007 |
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O3 -.06757 -.35978 -.08493 .0052 .0057 .0051 .0050 .0005 .0003 -.0004 |
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H11 .92220 .14593 -.04112 .0206 .0193 .0172 .0252 -.0067 -.0052 .0008 |
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H12 .74951 .08165 -.09621 .0212 .0254 .0232 .0149 -.0010 -.0084 .0057 |
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H21 -.57037 -.14552 -.05730 .0222 .0163 .0197 .0306 .0087 -.0001 -.0033 |
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H22 .46394 .62418 -.05963 .0199 .0201 .0138 .0258 -.0049 -.0010 -.0022 |
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H31 .01042 .53081 -.06586 .0202 .0219 .0163 .0223 .0078 -.0004 .0038 |
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H32 .01639 .72461 -.11639 .0191 .0187 .0191 .0194 -.0037 .0056 .0039 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Retgersite |
|
Ptasiewicz-Bak H, Olovsson I, McIntyre G J |
|
Acta Crystallographica B49 (1993) 192-201 |
|
Bonding deformation and superposition in the |
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electron density of tetragonal NiSO4*6H2O at 25K |
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Sample: T = 25 K, X-ray refinement |
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_database_code_amcsd 0009871 |
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6.7778 6.7778 18.176 90 90 90 P4_32_12 |
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atom x y z Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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Ni -.21263 -.21263 0 .0034 .00340 .00340 .00330 -.00027 -.00006 .00006 |
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S -.70930 -.70930 0 .0036 .00342 .00342 .00400 .00001 .00021 -.00021 |
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O4 -.61859 -.62253 -.06657 .0069 .0056 .0057 .0081 .0001 -.0008 -.0009 |
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O5 -.92513 -.67304 -.00160 .0064 .0065 .0064 .0056 .0007 .0005 .0002 |
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ODw1 -.17382 .04447 -.05339 .0081 .0091 .0071 .0080 -.0028 -.0029 .0024 |
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ODw2 -.47239 -.24597 -.05710 .0064 .0090 .0064 .0054 -.0011 .0022 .0006 |
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ODw3 -.06753 -.35981 -.08595 .0061 .0039 .0066 .0089 .0009 .0000 -.0004 |
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|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
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Bieberite |
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Kellersohn T, Delaplane R G, Olovsson I |
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Zeitschrift fur Naturforschung B46 (1991) 1635-1640 |
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Disorder of a trigonally planar coordinated water molecule in cobalt sulfate |
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heptahydrate, CoSO4*7D2O |
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_database_code_amcsd 0015843 |
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14.048 6.4941 10.925 90 105.232 90 P2_1/c |
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atom x y z occ Uiso |
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Co1 0 0 0 .0211 |
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Co2 .5 .5 0 .0208 |
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S .22675 .47241 .17647 .0196 |
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O1 .20467 .47122 .03652 .0289 |
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O2 .13814 .54217 .21371 .0315 |
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O3 .30951 .61333 .22694 .0327 |
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O4 .25251 .26351 .22663 .0309 |
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O5a .1229 .4045 .4434 .5 .031 |
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O5b .0992 .3642 .4231 .5 .041 |
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O6 .09718 .96137 .18159 .0362 |
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O7 .02906 .79182 .43215 .0337 |
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O8 .47956 .44943 .17767 .0306 |
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O9 .43148 .27931 .44138 .0329 |
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O10 .35744 .85773 .44239 .0339 |
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O11 .36435 .00542 .11696 .0338 |
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D51 .138 .293 .455 .040 |
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D52 .117 .432 .369 .053 |
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D61 .114 .850 .199 .059 |
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D62 .145 .035 .209 .046 |
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D71 .077 .866 .462 .031 |
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D72 -.010 .859 .389 .060 |
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D81 .428 .514 .187 .050 |
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D82 .522 .474 .225 .058 |
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D91 .380 .281 .377 .071 |
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D92 .420 .340 .486 .065 |
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D101 .307 .923 .455 .063 |
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D102 .341 .792 .379 .061 |
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D111 .324 .067 .139 .043 |
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D112 .347 -.088 .096 .052 |
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|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
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