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Epididymite |
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Gatta G D, Rotiroti N, McIntyre G J, Guastoni A, Nestola F |
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American Mineralogist 93 (2008) 1158-1165 |
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New insights into the crystal chemistry of epididymite and eudidymite |
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from Malosa, Malawi: A single-crystal neutron diffraction study |
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Locality: Malosa, Malawi |
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_database_code_amcsd 0004614 |
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12.7334 13.6298 7.3467 90 90 90 Pnma |
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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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Na .10285 .06934 .50192 .0266 .0377 .0220 .0201 -.0074 .0053 -.0015 |
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Be .49472 -.00042 .34273 .0067 .0068 .0068 .0065 .0005 .0002 .0001 |
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Si1 .15908 .1378 .01543 .0051 .0040 .0049 .0062 -.0008 .0001 -.0002 |
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Si2 .3426 .13635 .73115 .0054 .0051 .0054 .0059 .0006 .0012 -.0007 |
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Si3 .33173 .13741 .30525 .0059 .0065 .0055 .0058 .0010 -.0017 -.0002 |
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O1 .12005 .25 .00001 .0139 .0136 .0039 .0241 0 -.0031 0 |
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O2 .21704 .1224 .21004 .0118 .0084 .0162 .0109 -.0014 -.0049 .0005 |
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O3 .06068 .06612 .00658 .0072 .0068 .0077 .0071 -.0034 -.0002 -.0003 |
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O4 .23777 .11405 .84938 .0148 .0108 .0186 .0151 -.0026 .0078 -.0021 |
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O5 .43489 .06457 .78946 .0090 .0100 .0093 .0076 .0042 .0004 -.0006 |
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O6 .37761 .25 .76529 .0120 .0133 .0054 .0173 0 -.0032 0 |
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O7 .30497 .12340 .52074 .0106 .0120 .0131 .0068 .0019 -.0009 -.0002 |
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O8 .37000 .25 .26883 .0115 .0124 .0056 .0164 0 .0022 0 |
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O9 .41552 .06300 .22624 .0095 .0113 .0094 .0077 .0045 -.0013 -.0006 |
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OW .05713 .25 .48974 .0288 .0215 .0316 .0333 0 .0060 0 |
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H1 .00647 .25 .58561 .0515 .044 .051 .059 0 .024 0 |
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H2 .01340 .25 .38486 .0586 .060 .060 .055 0 -.015 0 |
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Eudidymite |
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Gatta G D, Rotiroti N, McIntyre G J, Guastoni A, Nestola F |
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American Mineralogist 93 (2008) 1158-1165 |
|
New insights into the crystal chemistry of epididymite and eudidymite |
|
from Malosa, Malawi: A single-crystal neutron diffraction study |
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Locality: Malosa, Malawi |
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_database_code_amcsd 0004615 |
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12.6188 7.3781 13.9940 90 103.762 90 C2/c |
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atom x y z occ Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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Na .02899 .34078 .92853 .0260 .0256 .0299 .0241 -.0089 .0089 -.0102 |
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Be .16817 .32317 .49710 .0067 .0068 .0058 .0073 -.0005 .0015 .00050 |
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Si1 .20415 .01965 .64127 .0045 .0068 .0026 .0047 .0012 .0024 -.0004 |
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Si2 .25166 .10250 .86648 .0050 .0058 .0037 .0051 .0010 .0005 -.0010 |
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Si3 .02964 .09397 .36195 .0050 .0042 .0062 .0044 -.0006 .0007 -.0011 |
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O1 .07277 .03247 .62614 .0108 .0073 .0108 .0148 .0019 .0038 -.0022 |
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O2 .24036 .18030 .11540 .0127 .0191 .0038 .0159 -.0004 .0055 -.0023 |
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O3 .24045 .16471 .57054 .0073 .0087 .0063 .0076 .0030 .0034 .0004 |
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O4 .23677 .43859 .24484 .0122 .0149 .0167 .0051 -.0022 .0028 -.0009 |
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O5 .15480 .49864 .05623 .0087 .0083 .0079 .0088 .0032 .0001 -.0011 |
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O6 .12854 .05189 .87541 .0103 .0080 .0092 .0138 .0010 .0030 -.0029 |
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O7 0 .17321 .25 .0109 .0169 .0089 .0064 0 .0016 0 |
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O8 .05237 .25694 .43729 .0092 .0073 .0108 .0088 -.0039 .0004 -.0003 |
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H1 .0840 .4645 .7449 .5 .059 .042 .083 .050 -.001 .007 -.018 |
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H2 -.0227 .5419 .7486 .5 .054 .064 .043 .055 .004 .016 .020 |
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OW .01209 .43098 .74466 .5 |
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Londonite |
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Gatta G D, Vignola P, McIntyre G J, Diella V |
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American Mineralogist 95 (2010) 1467-1472 |
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On the crystal chemistry of londonite [(Cs,K,Rb)Al4Be5B11O28]: |
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a single-crystal neutron diffraction study at 300 and 20 K |
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Locality: Antsongombato Gem mine, Betafo district, Madagascar |
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Note: neutron diffraction study at T = 300 K |
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_database_code_amcsd 0017717 |
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7.3098 7.3098 7.3098 90 90 90 P-43m |
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atom x y z occ Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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Cs 0 0 0 .34 .023 |
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K 0 0 0 .34 .023 |
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Rb 0 0 0 .17 .023 |
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Al .3608 .3608 .3608 .0020 .0020 .0020 .0020 -.0001 -.0001 -.0001 |
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Be1 .24835 .5 0 .12 .0028 .0031 .0030 .0022 0 0 -.0002 |
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B1 .24835 .5 0 .88 .0028 .0031 .0030 .0022 0 0 -.0002 |
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Be2 .25833 .74167 .25833 .97 .0036 .0036 .0036 .0036 .0001 -.0001 .0001 |
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B2 .25833 .74167 .25833 .03 .0036 .0036 .0036 .0036 .0001 -.0001 .0001 |
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O1 .38103 .61897 .38103 .0023 .0023 .0023 .0023 .0003 -.0003 .0003 |
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O2 .36350 .36350 .09976 .0039 .0045 .0045 .0027 .0007 .0003 .0003 |
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O3 .39923 .86485 .13515 .0040 .0046 .0037 .0037 -.0004 .0004 .0001 |
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| Download AMC data (View Text File)
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View JMOL 3-D Structure
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Londonite |
|
Gatta G D, Vignola P, McIntyre G J, Diella V |
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American Mineralogist 95 (2010) 1467-1472 |
|
On the crystal chemistry of londonite [(Cs,K,Rb)Al4Be5B11O28]: |
|
a single-crystal neutron diffraction study at 300 and 20 K |
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Locality: Antsongombato Gem mine, Betafo district, Madagascar |
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Note: neutron diffraction study at T = 20 K |
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_database_code_amcsd 0017718 |
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7.3094 7.3094 7.3094 90 90 90 P-43m |
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atom x y z occ Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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Cs 0 0 0 .34 .010 |
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K 0 0 0 .34 .010 |
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Rb 0 0 0 .17 .010 |
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Al .3603 .3603 .3603 .0012 |
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Be1 .24846 .5 0 .12 .0012 |
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B1 .24846 .5 0 .88 .0012 |
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Be2 .74190 .25810 .25810 .97 .0012 |
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B2 .74190 .25810 .25810 .03 .0012 |
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O1 .38070 .61930 .38070 .0012 |
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O2 .36390 .36390 .10010 .0019 .0021 .0021 .0014 .0009 .0004 .0004 |
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O3 .39899 .86510 .13490 .0024 .0023 .0025 .0025 -.0001 .0001 .0002 |
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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
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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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View JMOL 3-D Structure
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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)
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 |
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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)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
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