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Retgersite |
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O'Connor B H, Dale D H |
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Acta Crystallographica 21 (1966) 705-709 |
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A neutron diffraction analysis of the crystal |
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structure of tetragonal nickel sulphate hexadeuterate |
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Locality: synthetic |
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_database_code_amcsd 0009303 |
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6.790 6.790 18.305 90 90 90 P4_12_12 |
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atom x y z Biso |
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Ni .2101 .2101 0 1.2 |
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S .7126 .7126 0 1.7 |
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O4 .6226 .6191 .0648 2.7 |
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O5 .9248 .6757 -.0003 1.9 |
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O1 .1714 -.0489 .0518 2.3 |
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O2 .4720 .2449 .0564 1.4 |
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O3 .0641 .3564 .0852 1.7 |
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D11 .0754 -.1409 .0399 2.4 |
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D12 .2493 -.0862 .0959 2.8 |
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D21 .5679 .1411 .0493 3.3 |
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D22 .5423 .3686 .0565 2.2 |
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D31 -.0115 .4675 .0681 3.0 |
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D32 -.0178 .2733 .1155 2.3 |
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| Download AMC data (View Text File)
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View JMOL 3-D Structure (permalink) |
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Retgersite |
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Rousseau B, Maes S T, Lenstra A T H |
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Acta Crystallographica A56 (2000) 300-307 |
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Systematic intensity errors and model imperfection |
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as the consequence of spectral truncation |
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Locality: synthetic |
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_database_code_amcsd 0009334 |
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6.782 6.782 18.274 90 90 90 P4_12_12 |
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atom x y z Biso |
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Ni .71056 .71056 0 1.120 |
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S .20934 .20934 0 1.300 |
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O1 .1209 .1202 .06583 2.46 |
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O2 .4236 .1730 .00038 2.18 |
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Ow1 .6729 .4533 .05275 2.29 |
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Ow2 .9704 .7446 .05613 1.76 |
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Ow3 .5659 .8562 .08495 1.67 |
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H1w1 .596 .373 .042 3.5 |
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H1w2 .732 .429 .082 4.3 |
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H2w1 .048 .663 .049 2.4 |
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H2w2 .028 .848 .061 2.8 |
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H3w1 .511 .944 .071 3.3 |
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H3w2 .500 .786 .113 2.2 |
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| Download AMC data (View Text File)
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View JMOL 3-D Structure (permalink) |
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Retgersite |
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Stadnicka K, Glazer A M, Koralewski M |
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Acta Crystallographica B43 (1987) 319-325 |
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Structure, absolute configuration and optical activity of alpha-nickel sulfate hexahydrate |
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Locality: synthetic |
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Note: y(O3) corrected to match reported bond lengths |
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_database_code_amcsd 0009810 |
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6.783 6.783 18.2880 90 90 90 P4_12_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 .21060 .21060 0 .0142 .0142 .0135 -.0015 .0005 -.0005 |
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S .70943 .70943 0 .0147 .0147 .0203 -.0006 .0014 -.0014 |
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O4 .6209 .6203 .0658 .0478 .0221 .0242 -.0091 .0108 .0002 |
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O5 .9237 .6731 .0003 .0170 .0248 .0418 .0058 -.0045 -.0074 |
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O1 .1727 -.0470 .0528 .0335 .0245 .0284 -.0128 -.0125 .0123 |
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O2 .4705 .2449 .0561 .0165 .0193 .0287 -.0005 -.0040 -.0032 |
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O3 .0658 .3559 .0850 .0219 .0212 .0188 .0042 .0013 .0001 |
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H11 .1097 -.1333 .0394 .0487 |
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H12 .2215 -.0746 .0867 .0506 |
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H21 .5702 .1559 .0507 .0504 |
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H22 .5371 .3532 .0601 .0491 |
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H31 -.0051 .4453 .0744 .0516 |
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H32 -.0101 .2941 .1149 .0502 |
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| Download AMC data (View Text File)
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View JMOL 3-D Structure (permalink) |
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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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| Download AMC data (View Text File)
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View JMOL 3-D Structure (permalink) |
| |
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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: 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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| Download AMC data (View Text File)
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Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink) |
| |
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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 |
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|
| Download AMC data (View Text File)
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Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink) |
| |
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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, 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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Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink) |
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Retgersite |
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Angel R J,Finger L W |
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Acta Crystallographica C44 (1988) 1869-1873 |
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Polymorphism of nickel sulfate hexahydrate |
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Locality: synthetic |
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_database_code_amcsd 0010072 |
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6.780 6.780 18.2850 90 90 90 P4_12_12 |
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atom x y z Biso |
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Ni .2105 .2105 0 1.04 |
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S .7093 .7093 0 1.26 |
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O4 .6211 .6204 .0659 2.4 |
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O5 .9232 .6733 .0002 2.11 |
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O1 .1727 -.0475 .0528 2.17 |
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O2 .4705 .2451 .0561 1.69 |
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O3 .0658 .3559 .0851 1.56 |
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H11 .110 -.134 .039 4.30 |
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H12 .232 -.065 .088 3.2 |
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H21 .546 .158 .049 2.4 |
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H22 .525 .352 .063 3.3 |
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H31 .020 .440 .072 2.7 |
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H32 -.010 .280 .115 3.5 |
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| Download AMC data (View Text File)
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Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink) |
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Retgersite |
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Beevers C A, Lipson H |
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Zeitschrift fur Kristallographie 83 (1932) 123-135 |
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The crystal structure of nickel sulphate hexahydrate NiSO4 * 6H2O |
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Locality: synthetic |
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_database_code_amcsd 0010508 |
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6.80 6.80 18.3 90 90 90 P4_12_12 |
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atom x y z |
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Ni .71 .71 0 |
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S .21 .21 0 |
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O1 .12 .12 .068 |
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O2 .43 .17 0 |
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Wat1 .67 .45 .054 |
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Wat2 .97 .75 .054 |
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Wat3 .56 .86 .077 |
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| Download AMC data (View Text File)
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Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink) |
| |
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Retgersite |
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Iskhakova L D, Dubrovinskii L S, Charushnikova I A |
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Soviet Physics Crystallography 36 (1991) 360-363 |
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Crystal structure, theoretical parameters of potential of atomic interaction |
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(PPAI), and thermochemical properties of NiSO4*nH2O (n=7,6) |
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_database_code_amcsd 0015590 |
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6.785 6.785 18.288 90 90 90 P4_12_12 |
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atom x y z Biso |
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Ni .21043 .21043 0 1.088 |
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S .7097 .7097 0 1.26 |
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O1 .6216 .6218 .0658 2.53 |
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O2 .9232 .6732 0 2.10 |
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Ow1 .1728 -.0463 .0528 2.20 |
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Ow2 .4705 .2448 .0561 1.82 |
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Ow3 .0648 .3558 .0850 1.70 |
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H11 .075 -.141 .040 3 |
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H12 .249 -.086 .096 3 |
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H21 .568 .141 .049 3 |
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H22 .542 .369 .056 3 |
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H31 -.012 .468 .068 4 |
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H32 -.018 .273 .116 2 |
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| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink) |
| |
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