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AlSiO3OH |
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Schmidt M W, Finger L W, Angel R J, Dinnebier R E |
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American Mineralogist 83 (1998) 881-888 |
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Synthesis, crystal structure, and phase relations of AlSiO3OH, a high-pressure |
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hydrous phase |
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_database_code_amcsd 0002027 |
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7.14409 4.33462 6.95253 90 98.369 90 P2_1/n |
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atom x y z Biso |
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Al .06463 .02406 .70840 .270 |
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Si .68048 .01714 .58383 .314 |
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H .796 .553 .422 1.7 |
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O1 .1513 .2023 .2600 .35 |
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O2 .5226 .1937 .3943 .26 |
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O3 .88004 .2007 .51236 .19 |
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O4 .76017 .2146 .1288 .31 |
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Minium |
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Dinnebier R E, Carlson S, Hanfland M, Jansen M |
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American Mineralogist 88 (2003) 996-1002 |
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Bulk modulus and high-pressure crystal structures of minium, Pb3O4, |
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determined by X-ray powder diffraction |
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Sample: Phase III of Pb3O4 at 13.3 GPa |
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_database_code_amcsd 0003132 |
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9.3812 6.4610 3.3168 90 90 90 Pbam |
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atom x y z Uiso |
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Pb1 .67564 .94970 .5 .014 |
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Pb2 .5 .5 0 .017 |
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O1 .3132 .3014 0 .042 |
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O2 .5841 .3108 .5 .042 |
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MgCl2*4H2O |
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Sugimoto K, Dinnebier R E, Hanson J C |
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Acta Crystallographica B63 (2007) 235-242 |
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Structures of three dehydration products of bischofite from in situ |
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synchrotron powder diffraction data (MgCl2*nH2O; n = 1,2,4) |
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_database_code_amcsd 0009949 |
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4.21616 11.0230 7.2951 90 90 90 Cmcm |
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atom x y z occ Uiso |
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Mg 0 .5 .0 .5 .0535 |
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Cl 0 .3492 -.2201 .5 .0351 |
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Wat1 .5 .5 .0 .0246 |
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Wat2 0 .6432 -.1919 .5 .0152 |
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MgCl2*2H2O |
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Sugimoto K, Dinnebier R E, Hanson J C |
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Acta Crystallographica B63 (2007) 235-242 |
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Structures of three dehydration products of bischofite from in situ |
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synchrotron powder diffraction data (MgCl2*nH2O; n = 1,2,4) |
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_database_code_amcsd 0009950 |
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7.4279 8.5736 3.65065 90 98.580 90 C2/m |
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atom x y z Uiso |
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Mg 0 0 0 .0329 |
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Cl .23723 0 .5588 .0393 |
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O 0 .2342 0 .0310 |
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H .10575 .3038 .023 .0312 |
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MgCl2*H2O |
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Sugimoto K, Dinnebier R E, Hanson J C |
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Acta Crystallographica B63 (2007) 235-242 |
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Structures of three dehydration products of bischofite from in situ |
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synchrotron powder diffraction data (MgCl2*nH2O; n = 1,2,4) |
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_database_code_amcsd 0009951 |
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8.9171 3.63421 11.4775 90 90 90 Pnma |
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atom x y z Uiso |
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Mg .1833 .25 .0192 .0466 |
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Cl1 .3130 -.25 -.0854 .0375 |
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Cl2 .0341 .75 .12531 .0432 |
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O .3251 .25 .1449 .049 |
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H1 .3038 .25 .2287 .054 |
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H2 .4348 .25 .1396 .054 |
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Bi4O7 |
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Dinnebier R E, Ibberson R M, Ehrenberg H, Jansen M |
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Journal of Solid State Chemistry 163 (2002) 332-339 |
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The crystal structures of the binary valence compound Bi3BiO7 and isotypic |
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Bi3SbO7 as determined by high resolution X-ray and neutron powder diffraction |
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_database_code_amcsd 0014020 |
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6.7253 6.9950 7.7961 72.566 88.842 76.925 P-1 |
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atom x y z Uiso |
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Bi1+3 .7293 .4850 .6253 .013 |
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Bi2+3 .2615 .4930 -.1213 .010 |
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Bi3+5 0 0 0 .007 |
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Bi4+3 .4848 .0042 .2569 .013 |
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Bi5+5 0 0 .5 .010 |
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O1 .108 .684 .040 .013 |
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O2 .891 .321 .364 .010 |
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O3 .105 -.087 .274 .008 |
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O4 .525 .657 .372 .000 |
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O5 .287 .070 .521 .017 |
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O6 .285 .040 -.057 .014 |
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O7 .472 .365 .195 .008 |
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Bi3SbO7 |
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Dinnebier R E, Ibberson R M, Ehrenberg H, Jansen M |
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Journal of Solid State Chemistry 163 (2002) 332-339 |
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The crystal structures of the binary valence compound Bi3BiO7 and isotypic |
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Bi3SbO7 as determined by high resolution X-ray and neutron powder diffraction |
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_database_code_amcsd 0014021 |
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6.6044 7.0146 7.6048 73.388 89.225 76.190 P-1 |
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atom x y z Uiso |
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Bi1 .7397 .4612 .6320 .014 |
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Bi2 .2618 .4980 -.1240 .013 |
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Sb3 0 0 0 .001 |
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Bi4 .4899 .0075 .2543 .013 |
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Sb5 0 0 .5 .014 |
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O1 .120 .704 .036 .014 |
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O2 .887 .295 .382 .007 |
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O3 .089 -.065 .269 .008 |
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O4 .527 .661 .365 .000 |
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O5 .271 .052 .524 .014 |
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O6 .274 .047 -.058 .011 |
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O7 .469 .374 .187 .009 |
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Schafarzikite |
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Hinrichsen B, Dinnebier R E, Rajiv P, Hanfland M, Grzechnik A, Jansen M |
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Journal of Physics: Condensed Matter 18 (2006) S1021-S1037 |
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Advances in data reduction of high-pressure X-ray powder diffraction data from |
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two-dimensional detectors: a case study of schafarzikite (FeSb2O4) |
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Note: P = 0.5 GPa |
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_database_code_amcsd 0018888 |
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8.5758 8.5758 5.8983 90 90 90 P4_2/mbc |
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atom x y z Uiso |
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Fe 0 .5 .25 .018 |
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Sb .175 .164 0 .004 |
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O1 .676 .176 .25 .096 |
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O2 .099 .651 0 .001 |
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Schafarzikite |
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Hinrichsen B, Dinnebier R E, Rajiv P, Hanfland M, Grzechnik A, Jansen M |
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Journal of Physics: Condensed Matter 18 (2006) S1021-S1037 |
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Advances in data reduction of high-pressure X-ray powder diffraction data from |
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two-dimensional detectors: a case study of schafarzikite (FeSb2O4) |
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Note: P = 4.2 GPa, this is denoted as Phase II |
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_database_code_amcsd 0018889 |
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5.7792 8.3134 8.4545 90 91.879 90 P2_1/c |
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atom x y z Uiso |
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Fe .224 .0000 .496 .003 |
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Sb1 -.010 .172 .158 .022 |
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Sb2 .498 .842 .181 .050 |
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O1 .223 .697 .163 .03 |
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O2 .269 .333 .804 .06 |
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O3 .017 .094 .680 .06 |
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O4 .500 .352 .088 .06 |
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Schafarzikite |
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Hinrichsen B, Dinnebier R E, Rajiv P, Hanfland M, Grzechnik A, Jansen M |
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Journal of Physics: Condensed Matter 18 (2006) S1021-S1037 |
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Advances in data reduction of high-pressure X-ray powder diffraction data from |
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two-dimensional detectors: a case study of schafarzikite (FeSb2O4) |
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Note: P = 10.5 GPa, this is denoted as Phase III |
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_database_code_amcsd 0018890 |
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7.8498 7.8498 5.7452 90 90 90 P4_2/m |
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atom x y z Uiso |
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Fe 0 .5 .222 .007 |
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Sb1 -.164 .154 0 .016 |
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Sb2 .328 .653 0 .028 |
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O1 .681 .132 .220 .001 |
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O2 .113 .636 0 .001 |
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O3 .483 .246 0 .001 |
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| Download AMC data (View Text File)
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View JMOL 3-D Structure
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