|
Retgersite |
 |
McIntyre G J, Ptasiewicz-Bak H, Olovsson I |
 |
Acta Crystallographica B46 (1990) 27-39 |
|
Bonding deformation and superposition effects in the |
|
electron density of tetragonal nickel sulfate hexadeuterate NiSO4*6D2O |
|
Sample: neutron refinement |
|
Note: anisoU's from ICSD |
|
_database_code_amcsd 0009837 |
|
6.7803 6.7803 18.288 90 90 90 P4_32_12 |
|
atom x y z Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
Ni -.2104 -.2104 0 .0095 .0102 .0102 .0081 -.0024 -.0015 .0015 |
|
S -.7090 -.7090 0 .0101 .0076 .0076 .0150 .0017 -.0018 .0018 |
|
O4 -.6217 -.6205 -.06589 .0255 .0395 .0182 .0189 -.0095 .0097 -.0010 |
|
O5 -.9229 -.6725 -.00020 .0228 .0118 .0205 .036 .0036 -.0022 -.0072 |
|
O1 -.1726 .0469 -.05257 .0229 .0269 .020 .0218 -.0124 -.0117 .0119 |
|
O2 -.4701 -.2442 -.05628 .0159 .0109 .0132 .0235 -.0004 -.0040 .0000 |
|
O3 -.0655 -.3568 -.08475 .0150 .0169 .0154 .0127 .0020 .0006 -.0016 |
|
D11 -.0776 .1459 -.04018 .0272 .0237 .0224 .0354 -.0070 -.0042 .0033 |
|
D12 .7511 .0839 -.09466 .0295 .0375 .0287 .0222 -.0015 -.0071 .0064 |
|
D21 .4334 -.1433 -.04725 .0306 .0216 .0276 .0426 .0082 -.0050 -.0007 |
|
D22 .4653 -.3723 -.05872 .0254 .0208 .0236 .0317 -.0063 -.0039 -.0029 |
|
D31 .0144 -.4643 -.06653 .0296 .0286 .0262 .0339 .0106 -.0008 .0013 |
|
D32 .0160 -.2716 -.11624 .0253 .0263 .0286 .0210 -.0011 .0061 .0010 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Retgersite |
|
McIntyre G J, Ptasiewicz-Bak H, Olovsson I |
|
Acta Crystallographica B46 (1990) 27-39 |
|
Bonding deformation and superposition effects in the |
|
electron density of tetragonal nickel sulfate hexadeuterate NiSO4*6D2O |
|
Sample: X-ray refinement |
|
_database_code_amcsd 0009838 |
|
6.7803 6.7803 18.288 90 90 90 P4_32_12 |
|
atom x y z Uiso |
|
Ni -.21039 -.21039 0 .0146 |
|
S -.70910 -.70910 0 .0167 |
|
O4 -.61965 .37988 -.06604 .0318 |
|
O5 -.92339 .32770 -.00050 .0287 |
|
ODw1 -.17284 .04673 -.05278 .0301 |
|
ODw2 -.47011 -.24399 -.05617 .0225 |
|
ODw3 -.06596 .64363 -.08493 .0213 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
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 |
|
electron density of tetragonal NiSO4*6H2O at 25K |
|
Sample: T = 25 K, neutron refinement |
|
Note: anisoU's from ICSD |
|
_database_code_amcsd 0009870 |
|
6.7778 6.7778 18.176 90 90 90 P4_32_12 |
|
atom x y z Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
Ni -.21245 -.21245 0 .0027 .0028 .0028 .0025 -.0003 .0000 .0000 |
|
S -.70911 -.70911 0 .0030 .0028 .0028 .0035 -.0003 .0003 -.0003 |
|
O4 -.61859 -.62248 -.06655 .0058 .0071 .0052 .0050 -.0013 .0022 .0003 |
|
O5 -.92505 -.67228 -.00159 .0053 .0032 .0053 .0073 .0007 -.0004 -.0004 |
|
O1 -.17388 .04476 -.05344 .0068 .0081 .0056 .0067 -.0024 -.0022 .0021 |
|
O2 -.47243 -.24605 -.05701 .0056 .0047 .0057 .0064 -.0001 -.0012 -.0007 |
|
O3 -.06757 -.35978 -.08493 .0052 .0057 .0051 .0050 .0005 .0003 -.0004 |
|
H11 .92220 .14593 -.04112 .0206 .0193 .0172 .0252 -.0067 -.0052 .0008 |
|
H12 .74951 .08165 -.09621 .0212 .0254 .0232 .0149 -.0010 -.0084 .0057 |
|
H21 -.57037 -.14552 -.05730 .0222 .0163 .0197 .0306 .0087 -.0001 -.0033 |
|
H22 .46394 .62418 -.05963 .0199 .0201 .0138 .0258 -.0049 -.0010 -.0022 |
|
H31 .01042 .53081 -.06586 .0202 .0219 .0163 .0223 .0078 -.0004 .0038 |
|
H32 .01639 .72461 -.11639 .0191 .0187 .0191 .0194 -.0037 .0056 .0039 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
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 |
|
electron density of tetragonal NiSO4*6H2O at 25K |
|
Sample: T = 25 K, X-ray refinement |
|
_database_code_amcsd 0009871 |
|
6.7778 6.7778 18.176 90 90 90 P4_32_12 |
|
atom x y z Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
Ni -.21263 -.21263 0 .0034 .00340 .00340 .00330 -.00027 -.00006 .00006 |
|
S -.70930 -.70930 0 .0036 .00342 .00342 .00400 .00001 .00021 -.00021 |
|
O4 -.61859 -.62253 -.06657 .0069 .0056 .0057 .0081 .0001 -.0008 -.0009 |
|
O5 -.92513 -.67304 -.00160 .0064 .0065 .0064 .0056 .0007 .0005 .0002 |
|
ODw1 -.17382 .04447 -.05339 .0081 .0091 .0071 .0080 -.0028 -.0029 .0024 |
|
ODw2 -.47239 -.24597 -.05710 .0064 .0090 .0064 .0054 -.0011 .0022 .0006 |
|
ODw3 -.06753 -.35981 -.08595 .0061 .0039 .0066 .0089 .0009 .0000 -.0004 |
|
|
| 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
selecting the datasets and then hitting the "Download Selected Data" button.
