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Olivine |
| |
Bostrom D |
 |
American Mineralogist 72 (1987) 965-972 |
|
Single-crystal X-ray diffraction studies of synthetic Ni-Mg olivine solid |
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solutions |
|
Sample: XNi2+ = 0.00 |
|
_database_code_amcsd 0001118 |
|
4.749 10.1985 5.9792 90 90 90 Pbnm |
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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) |
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Mg1 0 0 0 .0173 .0078 .0127 -.0007 -.0047 -.0035 |
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Mg2 .9913 .2773 .25 .0606 .0119 .0345 -.0004 0 0 |
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Si .4261 .0940 .25 .0337 .0104 .0269 .0004 0 0 |
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O1 .7658 .0919 .25 .0397 .0143 .0390 -.0008 0 0 |
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O2 .221 .4470 .25 .0530 .0101 .0404 .0012 0 0 |
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O3 .2774 .1630 .0329 .0508 .0148 .0343 .0029 -.0000 .0053 |
|
|
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|
| |
|
Olivine |
| |
Bostrom D |
|
American Mineralogist 72 (1987) 965-972 |
|
Single-crystal X-ray diffraction studies of synthetic Ni-Mg olivine solid |
|
solutions |
|
Sample: XNi2+ = .30 |
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_database_code_amcsd 0001119 |
|
4.7447 10.1993 5.9567 90 90 90 Pbnm |
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atom x y z occ B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
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Mg1 0 0 0 .464 .0501 .0156 .0314 -.0005 -.0040 -.0025 |
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Ni1 0 0 0 .536 .0501 .0156 .0314 -.0005 -.0040 -.0025 |
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Mg2 .9903 .2761 .25 .936 .0593 .0118 .0381 .0009 0 0 |
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Ni2 .9903 .2761 .25 .064 .0593 .0118 .0381 .0009 0 0 |
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Si .4257 .0937 .25 .0414 .0110 .0305 .0013 0 0 |
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O1 .7662 .0926 .25 .0473 .0147 .0386 .0019 0 0 |
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O2 .2193 .4461 .25 .0628 .0110 .0416 .0005 0 0 |
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O3 .2761 .1628 .0321 .0629 .0149 .0354 .0005 -.0025 .0049 |
|
|
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View JMOL 3-D Structure
|
| |
|
Olivine |
| |
Bostrom D |
|
American Mineralogist 72 (1987) 965-972 |
|
Single-crystal X-ray diffraction studies of synthetic Ni-Mg olivine solid |
|
solutions |
|
Sample: XNi2+ = .36 |
|
_database_code_amcsd 0001120 |
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4.7437 10.1947 5.9508 90 90 90 Pbnm |
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atom x y z occ B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
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Mg1 0 0 0 .376 .0252 .0092 .0250 -.0001 -.0033 -.0023 |
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Ni1 0 0 0 .624 .0252 .0092 .0250 -.0001 -.0033 -.0023 |
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Mg2 .9902 .2758 .25 .9 .0351 .0077 .0315 .0008 0 0 |
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Ni2 .9902 .2758 .25 .1 .0351 .0077 .0315 .0008 0 0 |
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Si .4257 .0935 .25 .0178 .0074 .0247 .0001 0 0 |
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O1 .7667 .0925 .25 .0253 .0118 .0350 .0021 0 0 |
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O2 .2196 .4459 .25 .0371 .0084 .0350 -.0012 0 0 |
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O3 .2759 .1627 .0323 .0371 .0106 .0335 -.0008 -.0030 .0047 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Olivine |
| |
Bostrom D |
|
American Mineralogist 72 (1987) 965-972 |
|
Single-crystal X-ray diffraction studies of synthetic Ni-Mg olivine solid |
|
solutions |
|
Sample: XNi2+ = .51 |
|
_database_code_amcsd 0001121 |
|
4.739 10.183 5.943 90 90 90 Pbnm |
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atom x y z occ B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
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Mg1 0 0 0 .216 .0257 .0103 .0263 -.0001 -.0033 -.0022 |
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Ni1 0 0 0 .784 .0257 .0103 .0263 -.0001 -.0033 -.0022 |
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Mg2 .9906 .2752 .25 .764 .0379 .0090 .0334 .0010 0 0 |
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Ni2 .9906 .2752 .25 .236 .0379 .0090 .0334 .0010 0 0 |
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Si .4256 .0936 .25 .0189 .0088 .0267 .0005 0 0 |
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O1 .7669 .0932 .25 .0268 .0105 .0370 -.0002 0 0 |
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O2 .2188 .4455 .25 .0353 .0082 .0405 .0012 0 0 |
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O3 .2756 .1627 .0317 .0409 .0122 .0340 .0016 -.0014 .0046 |
|
|
| Download AMC data (View Text File)
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Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Olivine |
| |
Bostrom D |
|
American Mineralogist 72 (1987) 965-972 |
|
Single-crystal X-ray diffraction studies of synthetic Ni-Mg olivine solid |
|
solutions |
|
Sample: XNi2+ = .69 |
|
_database_code_amcsd 0001122 |
|
4.7352 10.1612 5.9317 90 90 90 Pbnm |
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atom x y z occ B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
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Mg1 0 0 0 .102 .0269 .0106 .0249 -.0003 -.0031 -.0025 |
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Ni1 0 0 0 .898 .0269 .0106 .0249 -.0003 -.0031 -.0025 |
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Mg2 .9912 .2744 .25 .518 .0332 .0085 .0308 .0007 0 0 |
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Ni2 .9912 .2744 .25 .482 .0332 .0085 .0308 .0007 0 0 |
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Si .4263 .0938 .25 .0220 .0091 .0240 .0003 0 0 |
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O1 .7675 .0931 .25 .0301 .0119 .0288 .0008 0 0 |
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O2 .2190 .4452 .25 .0372 .0097 .0353 -.0013 0 0 |
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O3 .2750 .1627 .0313 .0386 .0124 .0323 .0005 -.0019 .0041 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Olivine |
| |
Bostrom D |
|
American Mineralogist 72 (1987) 965-972 |
|
Single-crystal X-ray diffraction studies of synthetic Ni-Mg olivine solid |
|
solutions |
|
Sample: XNi2+ = .75 |
|
_database_code_amcsd 0001123 |
|
4.7331 10.1565 5.9285 90 90 90 Pbnm |
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atom x y z occ B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
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Mg1 0 0 0 .066 .0232 .0093 .0278 -.0004 -.0032 -.0023 |
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Ni1 0 0 0 .934 .0232 .0093 .0278 -.0004 -.0032 -.0023 |
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Mg2 .9916 .2743 .25 .434 .0287 .0069 .0343 .0006 0 0 |
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Ni2 .9916 .2743 .25 .566 .0287 .0069 .0343 .0006 0 0 |
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Si .4265 .0938 .25 .0160 .0075 .0290 .0000 0 0 |
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O1 .7678 .0934 .25 .0212 .0102 .0386 -.0002 0 0 |
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O2 .2182 .4452 .25 .0321 .0072 .0425 -.0019 0 0 |
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O3 .2748 .1629 .0311 .0379 .0108 .0319 .0014 .0015 .0017 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Olivine |
| |
Bostrom D |
|
American Mineralogist 72 (1987) 965-972 |
|
Single-crystal X-ray diffraction studies of synthetic Ni-Mg olivine solid |
|
solutions |
|
Sample: XNi2+ = 1.00 |
|
_database_code_amcsd 0001124 |
|
4.7296 10.1209 5.9150 90 90 90 Pbnm |
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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) |
|
Ni1 0 0 0 .0306 .0103 .0359 -.0011 -.0042 -.0022 |
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Ni2 .9926 .2738 .25 .0373 .0076 .0374 .0008 0 0 |
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Si .4273 .0943 .25 .0174 .0086 .0356 .0006 0 0 |
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O1 .7689 .0936 .25 .0269 .0126 .0423 .0032 0 0 |
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O2 .2179 .4451 .25 .0365 .0087 .0454 .0003 0 0 |
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O3 .2737 .1629 .0303 .0393 .0142 .0436 .0019 -.0026 .0054 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
CaK2P2O7 |
| |
Sandstrom M, Fischer A, Bostrom D |
 |
Acta Crystallographica E59 (2003) i139-i141 |
|
CaK2P2O7 |
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_database_code_amcsd 0010413 |
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9.8180 5.6760 13.0060 90 104.220 90 P2_1/n |
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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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Ca .25171 .23853 .51853 .00852 .00860 .00917 .00784 -.00006 .00212 -.00006 |
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K1 .64355 .73001 .17826 .01786 .01652 .01471 .0235 .00157 .00707 -.00086 |
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K2 .12771 .23766 .14143 .02614 .01418 .01741 .0477 .00060 .00924 .00472 |
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P1 .53029 .24480 .35836 .00791 .00845 .00860 .00708 .00028 .00266 -.00060 |
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P2 .44736 .22007 .12604 .00866 .00877 .00927 .00759 .00049 .00132 .00003 |
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O1 .42978 .23579 .42959 .0181 .0200 .0218 .0166 .0027 .0127 .0020 |
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O2 .62764 .45501 .37887 .0171 .0152 .0124 .0229 -.0033 .0029 -.0056 |
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O3 .60418 .01248 .35197 .0125 .0135 .0104 .0134 .0025 .0032 .0008 |
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O4 .42554 .2964 .24223 .0145 .0122 .0221 .0089 .0062 .0016 -.0017 |
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O5 .39011 -.02855 .10984 .0186 .0187 .0124 .0214 -.0028 -.0014 -.0036 |
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O6 .60300 .23677 .13299 .0155 .0115 .0203 .0163 .0005 .0066 .0017 |
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O7 .35742 .3965 .05331 .0186 .0208 .0186 .0147 .0065 .0008 .0057 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
CaKP3O9 |
| |
Sandstrom M, Bostrom D |
|
Acta Crystallographica E60 (2004) i15-i17 |
|
Calcium potassium cyclo-triphosphate |
|
_database_code_amcsd 0010420 |
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6.8090 6.8090 10.3760 90 90 120 P-6c2 |
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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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Ca 1/3 2/3 0 .01396 .0153 .0153 .0113 .00765 0 0 |
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K 2/3 1/3 0 .0233 .0220 .0220 .0260 .01100 0 0 |
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P .73221 .96188 .75 .01192 .0098 .0124 .0140 .00589 0 0 |
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O1 .8054 .7734 .75 .0220 .0127 .0127 .0410 .0067 0 0 |
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O2 .6141 .9486 .87205 .0239 .0284 .0230 .0208 .0131 .0106 .0034 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
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View JMOL 3-D Structure
|
| |
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