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Fe(OH)2 |
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Parise J B, Marshall W G, Smith R I, Lutz H D, Moller H, |
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American Mineralogist 85 (2000) 189-193 |
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The nuclear and magnetic structure of "white rust"-Fe(OH0.86D0.14)2 |
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Sample: T = 10 K |
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_database_code_amcsd 0002343 |
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3.25919 3.25919 4.5765 90 90 120 P-3m1 |
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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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H 1/3 2/3 .4202 .857 .0413 .0413 .028 .0207 0 0 |
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Fe 0 0 0 .0022 |
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O 1/3 2/3 .2234 .0032 |
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| Download AMC data (View Text File)
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Fe(OH)2 |
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Parise J B, Marshall W G, Smith R I, Lutz H D, Moller H, |
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American Mineralogist 85 (2000) 189-193 |
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The nuclear and magnetic structure of "white rust"-Fe(OH0.86D0.14)2 |
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Sample: T = 150 K |
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_database_code_amcsd 0002344 |
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3.26238 3.26238 4.5822 90 90 120 P-3m1 |
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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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H 1/3 2/3 .4129 .863 .0437 .0437 .040 .0218 0 0 |
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Fe 0 0 0 .0039 |
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O 1/3 2/3 .2226 .0045 |
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| Download AMC data (View Text File)
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Fe(OH)2 |
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Parise J B, Marshall W G, Smith R I, Lutz H D, Moller H, |
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American Mineralogist 85 (2000) 189-193 |
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The nuclear and magnetic structure of "white rust"-Fe(OH0.86D0.14)2 |
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Sample: T = 300 K |
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_database_code_amcsd 0002345 |
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3.26515 3.26515 4.6013 90 90 120 P-3m1 |
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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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H 1/3 2/3 .4111 .864 .0532 .0532 .039 .0266 0 0 |
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Fe 0 0 0 .0073 |
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O 1/3 2/3 .2213 .0068 |
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Ba(OH)2.3H2O |
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Lutz H D, Kellersohn T, Vogt T |
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Acta Crystallographica C46 (1990) 361-363 |
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Hydrogen bonding in barium hydroxide trihydrate by neutron diffraction |
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_database_code_amcsd 0010106 |
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7.640 11.403 5.965 90 90 90 Pnma |
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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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Ba .5452 .25 .9214 .0145 .0173 .0109 0 -.0005 0 |
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O1 .4013 .25 .4805 .0186 .0215 .0210 0 .0049 0 |
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O2 .7365 .3993 .6313 .0215 .0217 .0223 -.0028 -.0027 .0046 |
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O3 .5643 .4175 .2425 .0249 .0203 .0196 -.0007 -.0003 -.0016 |
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H1 .4557 .3180 .4016 .038 .027 .029 -.002 .005 .001 |
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H21 .8043 .4727 .6667 .033 .026 .034 -.003 .001 -.001 |
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H22 .6765 .4116 .4829 .033 .032 .028 -.001 -.003 .003 |
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H3 .4669 .4688 .2504 .035 .036 .062 .009 .006 .006 |
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| Download AMC data (View Text File)
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Sr(IO3)2.H2O |
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Lutz H D, Kellersohn T, Vogt T |
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Acta Crystallographica C46 (1990) 979-981 |
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Structural instability of the water molecule in Sr(IO3)2.H2O, |
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a neutron diffraction study |
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_database_code_amcsd 0010145 |
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8.9003 7.748 9.6496 90 90.230 90 I2/c |
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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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Sr .0 .4083 .25 .0177 .0172 .0257 0 .0095 0 |
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I .2644 .2809 .5598 .0112 .0131 .0125 .0004 .0024 .0008 |
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O1 .0676 .3363 .5644 .0142 .0229 .0302 .0030 .0034 .0022 |
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O2 .2620 .0874 .6667 .0203 .0198 .0241 .0026 .0076 .0072 |
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O3 .2715 .1840 .3918 .0217 .0306 .0160 .0011 .0019 .0055 |
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O4 .0 .0832 .25 .0159 .0218 .0997 0 .0030 0 |
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H .0846 .0173 .2250 .0319 .0437 .0574 .0095 .0037 .0089 |
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| Download AMC data (View Text File)
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Laurite |
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Lutz H D, Muller B, Schmidt T, Stingl T |
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Acta Crystallographica C46 (1990) 2003-2005 |
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Structure refinement of pyrite-type ruthenium disulfide, RuS2, |
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and ruthenium diselenide, RuSe2 |
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_database_code_amcsd 0010195 |
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5.6106 5.6106 5.6106 90 90 90 Pa3 |
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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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Ru 0 0 0 .00225 .00225 .00225 -.000127 -.000127 -.000127 |
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S .38831 .38831 .38831 .00305 .00305 .00305 .00023 .00023 .00023 |
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| Download AMC data (View Text File)
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View JMOL 3-D Structure
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RuSe2 |
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Lutz H D, Muller B, Schmidt T, Stingl T |
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Acta Crystallographica C46 (1990) 2003-2005 |
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Structure refinement of pyrite-type ruthenium disulfide, RuS2, |
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and ruthenium diselenide, RuSe2 |
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_database_code_amcsd 0010196 |
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5.9336 5.9336 5.9336 90 90 90 Pa3 |
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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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Ru 0 0 0 .00301 .00301 .00301 -.00004 -.00004 -.00004 |
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Se .38065 .38065 .38065 .00364 .00364 .00364 .00016 .00016 .00016 |
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| Download AMC data (View Text File)
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View JMOL 3-D Structure
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CuCr2Se4 |
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Okonska-Kozlowska I, Kopyczok J, Lutz H D, Stingl T |
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Acta Crystallographica C49 (1993) 1448-1449 |
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Single-crystal structure refinement of spinel-type CuCr2Se4 |
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_database_code_amcsd 0010285 |
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10.337 10.337 10.337 90 90 90 *Fd-3m |
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.125 .125 .125 |
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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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Cu .125 .125 .125 .0048 .0048 .0048 0 0 0 |
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Cr .5 .5 .5 .0029 .0029 .0029 .0002 .0002 .0002 |
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Se .25739 .25739 .25739 .0032 .0032 .0032 -.0005 -.0005 -.0005 |
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| Download AMC data (View Text File)
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View JMOL 3-D Structure
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Erlichmanite |
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Stingl T, Muller B, Lutz H D |
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Zeitschrift fur Kristallographie 202 (1992) 161-162 |
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Crystal structure refinement of osmium(II) disulfide, OsS2 |
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_database_code_amcsd 0011029 |
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5.6194 5.6194 5.6194 90 90 90 Pa3 |
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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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Os 0 0 0 .00205 .00205 .00205 -.00004 -.00004 -.00004 |
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S .38616 .38616 .38616 .00288 .00288 .00288 .0001 .0001 .0001 |
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| Download AMC data (View Text File)
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View JMOL 3-D Structure
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Lollingite |
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Lutz H D, Jung M, Waschenbach G |
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Zeitschrift fur Anorganische und Allgemeine Chemie 554 (1987) 87-91 |
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Kristallstrukturen des lollingits FeAs2 und des pyrits RuTe2 |
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Locality: synthetic |
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_database_code_amcsd 0015792 |
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5.3001 5.9838 2.8821 90 90 90 Pnnm |
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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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Fe 0 0 0 .0071 .0055 .0046 -.0001 0 0 |
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As .1760 .3625 0 .0077 .0057 .0056 -.0007 0 0 |
|
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| Download AMC data (View Text File)
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View JMOL 3-D Structure
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RuTe2 |
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Lutz H D, Jung M, Waschenbach G |
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Zeitschrift fur Anorganische und Allgemeine Chemie 554 (1987) 87-91 |
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Kristallstrukturen des lollingits FeAs2 und des pyrits RuTe2 |
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_database_code_amcsd 0015793 |
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6.3910 6.3910 6.3910 90 90 90 Pa3 |
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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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Ru 0 0 0 .0029 .0029 .0029 0 0 0 |
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Te .37306 .37306 .37306 .0036 .0036 .0036 .0003 .0003 .0003 |
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| Download AMC data (View Text File)
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View JMOL 3-D Structure
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Bruggenite |
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Alici E, Schmidt T, Lutz H D |
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Zeitschrift fur Anorganische und Allgemeine Chemie 608 (1992) 135-144 |
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Zur kenntnis des calciumbromats und -iodats, kristallstruktur, rontgenographische, |
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IR- und Raman-spektroskopische und thermo-analytische untersuchungen |
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_database_code_amcsd 0015795 |
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8.5055 10.0221 7.5052 90 95.31 90 P2_1/c |
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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 .78679 .50723 .33351 .0092 .0084 .0089 .0005 .0010 .0008 |
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I1 .97317 .19012 .45710 .0074 .0081 .0049 -.0005 -.0004 .0008 |
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I2 .48508 .68598 .05272 .0077 .0092 .0068 .0013 .0009 .0012 |
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O1 .9791 .3598 .5427 .015 .011 .011 .002 .000 -.003 |
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O2 .1708 .1705 .3982 .006 .014 .017 .000 .003 -.002 |
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O3 .9901 .1014 .6695 .022 .023 .009 -.010 -.004 .009 |
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O4 .6477 .3132 .3842 .020 .013 .038 -.009 .011 -.003 |
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O5 .6623 .4373 .0200 .017 .026 .015 -.006 -.001 -.008 |
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O6 .5405 .6231 .2753 .015 .021 .006 .002 .000 .003 |
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Ow7 .6984 .5640 .6253 .021 .021 .013 -.008 .001 .002 |
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H1 .627 .504 .679 .04 |
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H2 .784 .616 .738 .04 |
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| Download AMC data (View Text File)
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View JMOL 3-D Structure
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Behoite |
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Stahl R, Jung C, Lutz H D, Kockelmann W, Jacobs H |
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Zeitschrift fur Anorganische und Allgemeine Chemie 624 (1998) 1130-1136 |
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Kristallstrukturen und Wasserstoffbruckenbindungen bei beta-Be(OH)2 |
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und epsilon-Zn(OH)2 |
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Note: X-ray single-crystal |
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_database_code_amcsd 0018269 |
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4.530 4.621 7.048 90 90 90 P2_12_12_1 |
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atom x y z Biso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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Be .0304 .7087 .6268 .64 .011 .005 .008 .000 .001 .000 |
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O1 .1921 .1067 .0428 .81 .0094 .0063 .0152 .0010 .0038 .0014 |
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O2 .1569 .4214 .7313 .72 .0063 .0068 .0144 .0001 .0003 .0027 |
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H1 .32 .060 .552 1.1 |
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H2 .32 .44 .780 1.1 |
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|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
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| |
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Behoite |
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Stahl R, Jung C, Lutz H D, Kockelmann W, Jacobs H |
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Zeitschrift fur Anorganische und Allgemeine Chemie 624 (1998) 1130-1136 |
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Kristallstrukturen und Wasserstoffbruckenbindungen bei beta-Be(OH)2 |
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und epsilon-Zn(OH)2 |
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Note: Neutron diffraction |
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_database_code_amcsd 0018270 |
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4.5336 4.6255 7.0384 90 90 90 P2_12_12_1 |
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atom x y z Biso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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Be .0302 .7077 .6261 .85 .007 .013 .007 -.005 .004 -.009 |
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O1 .193 .104 .0413 1.07 .009 .011 .012 .007 .003 .001 |
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O2 .152 .424 .7294 2.01 .010 .013 .008 .000 -.005 .005 |
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D1 .267 .096 .5983 2.49 .026 .015 .033 .006 .007 -.002 |
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D2 .352 .434 .7780 2.58 .021 .025 .031 .001 -.001 .005 |
|
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| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
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Behoite |
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Stahl R, Jung C, Lutz H D, Kockelmann W, Jacobs H |
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Zeitschrift fur Anorganische und Allgemeine Chemie 624 (1998) 1130-1136 |
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Kristallstrukturen und Wasserstoffbruckenbindungen bei beta-Be(OH)2 |
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und epsilon-Zn(OH)2 |
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Note: combined X-ray and Neutron diffraction |
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_database_code_amcsd 0018271 |
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4.5328 4.6252 7.0379 90 90 90 P2_12_12_1 |
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atom x y z Biso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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Be .0304 .7073 .6259 .85 .0081 .0080 .0093 .0003 .0012 .0011 |
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O1 .1915 .1059 .0426 1.00 .0118 .0051 .0131 .0008 .0037 .0008 |
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O2 .1571 .4218 .7316 .96 .0085 .0070 .0133 .0005 .0002 .0029 |
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H1 .2686 .0958 .5577 2.38 .021 .017 .033 .006 .001 -.001 |
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H2 .3531 .4372 .7790 2.48 .019 .031 .024 -.003 .003 .008 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
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Wulfingite |
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Stahl R, Jung C, Lutz H D, Kockelmann W, Jacobs H |
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Zeitschrift fur Anorganische und Allgemeine Chemie 624 (1998) 1130-1136 |
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Kristallstrukturen und Wasserstoffbruckenbindungen bei beta-Be(OH)2 |
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und epsilon-Zn(OH)2 |
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Note: X-ray single-crystal |
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_database_code_amcsd 0018272 |
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4.905 5.143 8.473 90 90 90 P2_12_12_1 |
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atom x y z Biso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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Zn .07096 .64832 .62420 1.009 .01323 .01253 .01256 .0002 .0003 .0005 |
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O1 .1155 .1256 .0795 1.17 .0132 .0164 .0148 .0018 .0011 .0008 |
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O2 .1670 .3172 .7198 1.18 .0179 .0118 .0149 .0025 .0035 .0016 |
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H1 .501 .36 .857 1.0 |
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H2 .28 .79 .170 1.0 |
|
|
| Download AMC data (View Text File)
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Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
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