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CaSO4 |
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Crichton W A, Parise J B, Antao S M, Grzechnik A |
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American Mineralogist 90 (2005) 22-27 |
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Evidence for monazite-, barite-, and AgMnO4 (distorted barite)-type structures of CaSO4 |
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at high pressure and temperature |
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Sample: P = 11.8 GPa |
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_database_code_amcsd 0003661 |
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6.3769 6.6439 6.1667 90 102.220 90 P2_1/n |
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atom x y z Uiso |
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Ca .2685 .1592 .0981 .010 |
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S .3036 .1664 .6278 .010 |
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O1 .2488 .0003 .4401 .025 |
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O2 .3573 .3480 .4915 .025 |
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O3 .4745 .1197 .7932 .025 |
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O4 .1192 .2202 .7110 .025 |
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CaSO4 |
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Crichton W A, Parise J B, Antao S M, Grzechnik A |
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American Mineralogist 90 (2005) 22-27 |
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Evidence for monazite-, barite-, and AgMnO4 (distorted barite)-type structures of CaSO4 |
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at high pressure and temperature |
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Sample: P = 21 GPa, T = 1450 K |
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_database_code_amcsd 0003662 |
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6.3365 7.5347 4.9532 90 90 90 Pbnm |
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atom x y z Uiso |
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Ca .1696 .1812 .25 .0298 |
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S .8166 .5606 .25 .0452 |
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O1 .5675 .8898 .25 .0334 |
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O2 .5341 .2141 .25 .0334 |
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O3 .3193 .4287 .9823 .0334 |
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Ca2TiSiO6 |
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Leinenweber K, Grzechnik A, Voorhees M, Navrotsky A, Yao A, McMillan P F |
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Physics and Chemistry of Minerals 24 (1997) 528-534 |
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Structural variations in Ca(TixSi1-x)O3 perovskites (1>x>0.65) |
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and the ordered phase Ca2TiSiO6 |
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_database_code_amcsd 0008037 |
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7.410 7.410 7.410 90 90 90 Fm3m |
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atom x y z |
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Ca .25 .25 .25 |
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Ti 0 0 0 |
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Si .5 0 0 |
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O .25 0 0 |
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Tl2CO3 |
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Grzechnik A, Friese K |
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Acta Crystallographica C64 (2008) i69-i70 |
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Tl2CO3 at 3.56 GPa |
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Locality: synthetic |
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P = 3.56 GPa, T = 300 K |
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_database_code_amcsd 0010343 |
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12.006 5.2173 7.2920 90 123.01 90 C2/m |
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atom x y z U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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Tl1 .0730 0 .3094 .059 .0357 .039 0 .032 0 |
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Tl2 .1387 .5 .7498 .092 .0438 .050 0 .051 0 |
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C1 .148 .5 .188 |
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O1 .177 .5 .379 |
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O2 .158 .293 .103 |
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NaCdZn2F7 |
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Friese K, Grzechnik A, Morgenroth W, Buth G, Doyle S, Gesland J Y |
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Acta Crystallographica E61 (2005) i182-i184 |
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Synchrotron study of pyrochlore-related NaCdZn2F7 |
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Locality: synthetic |
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_database_code_amcsd 0010456 |
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10.34657 10.34657 10.34657 90 90 90 *Fd3m |
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.125 .125 .125 |
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atom x y z occ |
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Na 0 0 0 .5 |
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Cd 0 0 0 .5 |
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Zn .5 .5 .5 |
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F1 .125 .125 .125 |
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F2 .125 .125 .41728 |
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| Download AMC data (View Text File)
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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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| Download AMC data (View Text File)
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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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| Download AMC data (View Text File)
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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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