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Palladinite |
| |
Waser J, Levy H A, Peterson S W |
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Acta Crystallographica 6 (1953) 661-663 |
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The structure of PdO |
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Locality: synthetic |
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_database_code_amcsd 0009157 |
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3.03 3.03 5.33 90 90 90 *P4_2/mmc |
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0 .5 .5 |
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atom x y z |
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Pd 0 0 0 |
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O .5 0 .25 |
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Ice Ih deuterated |
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Peterson S, Levy H |
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Acta Crystallographica 10 (1957) 70-76 |
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A Single-Crystal Neutron Diffraction Study of Heavy Ice |
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_cod_database_code 1008748 |
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_database_code_amcsd 0016627 |
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4.513 4.513 7.355 90 90 120 P6_3/mmc |
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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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O1 1/3 2/3 .0629 2.39 2.39 2.39 1.2 0 0 |
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D1 1/3 2/3 .1989 .5 3.23 3.23 2.97 1.62 0 0 |
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D2 .4551 .9102 .0182 .5 3.30 2.80 3.05 1.4 .24 .48 |
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Ice Ih deuterated |
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Peterson S, Levy H |
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Acta Crystallographica 10 (1957) 70-76 |
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A Single-Crystal Neutron Diffraction Study of Heavy Ice |
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_cod_database_code 1008749 |
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_database_code_amcsd 0016628 |
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4.489 4.489 7.327 90 90 120 P6_3/mmc |
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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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O1 1/3 2/3 .0620 1.53 1.53 1.48 .76 0 0 |
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D1 1/3 2/3 .1980 .5 2.41 2.41 1.81 1.2 0 0 |
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D2 .4545 .909 .0172 .5 2.29 1.85 2.43 .92 .24 .48 |
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Urea |
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Worsham J, Levy H, Peterson S |
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Acta Crystallographica 10 (1957) 319-323 |
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The positions of hydrogen atoms in urea by neutron diffraction |
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_cod_database_code 1008776 |
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_database_code_amcsd 0016652 |
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5.661 5.661 4.712 90 90 90 P-42_1m |
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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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C1 0 .5 .333 2.35 2.35 .85 0 0 0 |
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O1 0 .5 .5968 3.74 3.74 .80 0 0 0 |
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N1 .1439 .6439 .1832 4.86 4.86 1.39 0 -.07 -.07 |
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H1 .2522 .7522 .2839 6.33 6.33 3.54 0 -.34 -.34 |
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H2 .1365 .6365 .9724 6.72 6.72 1.82 0 -.23 -.23 |
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Diaspore |
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Busing W, Levy H |
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Acta Crystallographica 11 (1958) 798-803 |
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A Single Crystal Neutron Diffraction Study of Diaspore, Al O |
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_cod_database_code 1008750 |
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_database_code_amcsd 0016629 |
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4.401 9.421 2.845 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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Al1 .0451 -.1446 .25 .34 .15 .31 .06 0 0 |
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O1 .7120 .1989 .25 .31 .37 .11 -.10 0 0 |
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O2 .1970 .0532 .25 .28 .25 .56 .05 0 0 |
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H1 .4095 .0876 .25 .86 1.68 1.63 -.03 0 0 |
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H6 N2 O |
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Zocchi M, Busing W, Ellison R, Levy H |
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Acta Crystallographica 15 (1962) 803-803 |
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An X-ray study of hydrazine hydrate, N2 H4 (H2 O) |
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_cod_database_code 1008918 |
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_database_code_amcsd 0016785 |
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6.76 6.76 6.76 90 90 90 Fm3m |
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atom x y z occ |
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O1 .5 .5 .5 |
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N1 .152 .152 0 .167 |
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Cl H4 N O4 |
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Smith H, Levy H |
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Acta Crystallographica 15 (1962) 1201-1206 |
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Neutron Diffraction Study of Ammonium Perchlorate |
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_cod_database_code 1008111 |
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_database_code_amcsd 0016053 |
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9.2 5.82 7.45 90 90 90 Pnma |
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atom x y z |
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N1 .182 .75 .166 |
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Cl1 .432 .25 .193 |
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O1 .314 .25 .061 |
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O2 .570 .25 .107 |
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O3 .418 .053 .303 |
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F6 Xe2 |
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Burns J, Ellison R, Levy H |
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Acta Crystallographica 18 (1965) 11-16 |
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The crystal structure of the molecular addition compound xenon diluoride |
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- xenon tetrafluoride |
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_cod_database_code 1008087 |
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_database_code_amcsd 0016029 |
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6.64 7.33 6.40 90 92.67 90 P2_1/c |
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atom x y z |
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Xe1 0 0 0 |
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Xe2 .5 0 .5 |
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F1 .1681 -.1875 .1524 |
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F2 .5053 .0783 .2114 |
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F3 .240 .1087 .5163 |
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Mn2Fe(CO)14 |
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Agron P, Ellison R, Levy H |
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Acta Crystallographica 23 (1967) 1079-1086 |
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The crystal structure of dimanganese iron carbonyl, Mn2Fe(CO)14 |
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_cod_database_code 1008061 |
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_database_code_amcsd 0016003 |
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11.935 14.287 11.732 90 97.23 90 C2/m |
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atom x y z |
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Mn1 .2200 0 -.0653 |
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Mn2 0 .3041 .5 |
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Fe1 0 0 0 |
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Fe2 0 .5 .5 |
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C1 .0580 0 .1486 |
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O1 .0946 0 .2441 |
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C2 0 .1250 0 |
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O2 0 .2062 0 |
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C3 .1693 .0912 -.1717 |
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O3 .1401 .1465 -.2377 |
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C4 .3610 0 -.1042 |
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O4 .4498 0 -.1288 |
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C5 .2525 .0940 .0432 |
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O5 .2749 .1537 .1055 |
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C6 .1282 .5 .4358 |
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O6 .2106 .5 .3948 |
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C7 .0819 .5 .6408 |
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O7 .1353 .5 .7283 |
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C8 0 .1772 .5 |
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O8 0 .0982 .5 |
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C9 .1490 .3152 .5650 |
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O9 .2402 .3210 .6055 |
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C10 .0437 .3088 .3538 |
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O10 .0700 .3096 .2635 |
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F31 Na7 Zr6 |
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Burns J, Ellison R, Levy H |
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Acta Crystallographica B24 (1968) 230-237 |
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The crystal structure of Na7 Zr6 F31 |
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_cod_database_code 1008081 |
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_database_code_amcsd 0016023 |
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13.807 13.807 9.429 90 90 120 R-3 |
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atom x y z occ |
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Na1 .0792 .3040 .4926 |
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Na2 0 0 .5 |
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Zr1 .18955 .05153 .17903 |
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F1 .3558 .1114 .0917 |
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F2 .1835 .0554 .3944 |
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F3 .2735 .3706 .4243 |
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F4 .2088 .1585 .0017 |
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F5 .2432 .5417 .4416 |
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F6 0 0 .0526 .5 |
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F6 Pa Rb |
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Burns J, Levy H, Keller O |
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Acta Crystallographica B24 (1968) 1675-1680 |
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The crystal structure of rubidium hexafluoroprotactinate Rb Pa F6 |
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_cod_database_code 1008938 |
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_database_code_amcsd 0016802 |
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8.0483 12.025 5.8608 90 90 90 Cmma |
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atom x y z |
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Rb1 0 .25 .4532 |
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Pa1 .25 .25 0 |
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F1 0 .4294 .1459 |
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F2 .3059 .3796 .2476 |
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H15 O46 P W12 |
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Brown G, Noe-Spirlet M, Busing W, Levy H |
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Acta Crystallographica B33 (1977) 1038-1046 |
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Dodecatungstophosphoric acid hexahydrate, (H5 O2)3 (P W12 O40), |
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the true structure of Keggin's 'pentahydrate' from single |
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crystal X-ray and neutron diffraction data |
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_cod_database_code 1008010 |
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_database_code_amcsd 0015958 |
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12.506 12.506 12.506 90 90 90 *Pn3m |
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.25 .25 .25 |
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atom x y z occ U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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P1 .75 .75 .75 .0115 .0115 .0115 0 0 0 |
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W1 .75822 .95688 .95688 .0207 .0173 .0173 -.0002 -.0002 -.0058 |
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O1 .82273 .82273 .82273 .0155 .0155 .0155 -.001 -.001 -.001 |
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O2 .65683 .84317 .99316 .0228 .0228 .0189 -.0023 .0009 -.0009 |
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O3 .87155 .87155 .02447 .0249 .0249 .0178 .0004 -.0036 -.0036 |
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O4 .73276 .05441 .05441 .0375 .0285 .0285 .0013 .0013 -.0149 |
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O5 .75 .15248 .25 .5 .0844 .0337 .0232 0 -.0008 0 |
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H1 .74525 .11259 .18288 .5 .0678 .0511 .0385 .0014 .001 -.0081 |
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H2 .75 .25 .25 .0449 .0442 .0442 0 0 0 |
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H15 O46 P W12 |
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Brown G, Noe-Spirlet M, Busing W, Levy H |
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Acta Crystallographica B33 (1977) 1038-1046 |
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Dodecatungstophosphoric acid hexahydrate, (H5 O2)3 (P W12 O40), |
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the true structure of Keggin's 'pentahydrate' from single |
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crystal X-ray and neutron diffraction data |
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_cod_database_code 1008011 |
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_database_code_amcsd 0015959 |
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12.506 12.506 12.506 90 90 90 *Pn3m |
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.25 .25 .25 |
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atom x y z occ U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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P1 .75 .75 .75 .0137 .0137 .0137 0 0 0 |
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W1 .75821 .95680 .95680 .02 .017 .017 .000 .000 -.0058 |
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O1 .82252 .82252 .82252 .018 .018 .018 -.0013 -.0013 -.0013 |
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O2 .65617 .84383 .99326 .0163 .0163 .0192 -.006 .0003 -.0003 |
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O3 .87223 .87223 .02398 .0199 .0199 .0175 .0047 -.0087 -.0087 |
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O4 .73311 .05452 .05452 .0327 .0315 .0315 -.0015 -.0015 -.0158 |
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O5 .75 .15472 .25 .5 .12 .0552 .0371 0 -.0124 0 |
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H1 .74503 .10148 .191 .5 .0708 .0708 .0708 0 0 0 |
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H2 .75 .25 .25 .0552 .0552 .0552 0 0 0 |
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|
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H10 Na2 O8 S2 |
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Lisensky G, Levy H |
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Acta Crystallographica B34 (1978) 1975-1977 |
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Sodium thiosulfate pentahydrate: a redetermination by neutron diffraction |
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_cod_database_code 1008026 |
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_database_code_amcsd 0015973 |
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5.9522 21.618 7.543 90 103.804 90 P2_1/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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S1 .1013 .0680 .1070 .0282 .0197 .0203 -.0006 .0028 -.0017 |
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S2 .1476 .1416 .2779 .0148 .0211 .0162 .0011 .0018 .0003 |
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Na1 .7232 .3412 .0743 .0237 .0299 .0250 -.0008 .0049 -.0007 |
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Na2 .2546 .4084 .2156 .0262 .0274 .0397 -.0010 .0043 .0002 |
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O1 .3378 .1278 .4346 .0250 .0434 .0235 .0002 -.0016 .0001 |
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O2 .9329 .1532 .3339 .0262 .0394 .0295 .0044 .0144 .0025 |
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O3 .2026 .1953 .1740 .0377 .0205 .0301 -.0039 .0152 .0002 |
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O4 .6225 .2345 .0988 .0263 .0309 .0401 -.0009 .0050 .0017 |
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O5 .0907 .3136 .2786 .0310 .0244 .0240 .0030 .0055 -.0006 |
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O6 .6161 .3678 .3565 .0240 .0391 .0291 -.0005 .0035 .0033 |
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O7 .8636 .4480 .1096 .0352 .0250 .0313 .0008 .0034 -.0003 |
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O8 .6455 .0151 .2459 .0298 .0311 .0398 .0024 .0073 .0051 |
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H1 .4817 .2239 .1339 .0362 .0535 .0557 -.0027 .0141 -.0004 |
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H2 .7410 .2133 .1871 .0359 .0562 .0483 .0049 .0011 .0021 |
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H3 .1364 .2734 .2453 .0464 .0330 .0459 .0040 .0129 -.0063 |
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H4 .1078 .3117 .4087 .0516 .0514 .0294 .0045 .0115 .0014 |
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H5 .6100 .3313 .4287 .0487 .0486 .0431 .0004 .0081 .0105 |
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H6 .7498 .3899 .4222 .0389 .0553 .0496 -.0069 .0014 -.0063 |
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H7 .8499 .4821 .1879 .0537 .0449 .0502 .0051 .0129 -.0094 |
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H8 .7912 .4618 .9874 .0548 .0457 .0390 .0012 .0021 .0075 |
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H9 .7491 .0367 .1885 .0530 .0576 .0596 -.0043 .0192 .0123 |
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H10 .4964 .0336 .2039 .0411 .0512 .0661 .0093 .0068 .0074 |
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|
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| |
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Ba Cl2 H4 O2 |
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Padmanabhan V, Busing W, Levy H |
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Acta Crystallographica B34 (1978) 2290-2292 |
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Barium chloride dihydrate by neutron diffraction |
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_cod_database_code 1008028 |
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_database_code_amcsd 0015975 |
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6.7215 10.9080 7.1316 90 91.104 90 P2_1/n |
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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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Ba1 .5410 .2831 .6461 .0171 .0227 .0147 .0040 .0002 .0000 |
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Cl1 .8625 .0811 .7946 .0236 .0211 .0213 .0005 -.0012 -.0019 |
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Cl2 .6419 .1049 .3020 .0256 .0227 .0102 -.0020 .0025 -.0026 |
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O1 .3777 .1404 .9409 .0226 .0208 .0273 .0022 .0000 .0038 |
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O2 .2007 .1474 .5060 .0282 .0212 .0239 .0005 .0010 .0013 |
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H1 .3534 .0621 .8837 .0564 .0295 .0557 -.0030 -.0042 -.0022 |
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H2 .4755 .1252 .0405 .0392 .0453 .0473 .0075 -.0113 .0045 |
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H3 .0984 .1374 .5969 .0420 .0562 .0372 -.0040 .0088 .0051 |
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H4 .2471 .0656 .4891 .0584 .0310 .0664 .0087 -.0035 -.0040 |
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|
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|
| |
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Borax |
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Levy H A, Lisensky G C |
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Acta Crystallographica B34 (1978) 3502-3510 |
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Crystal structures of sodium sulfate decahydrate (Glauber's salt) and sodium |
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tetraborate decahydrate (borax). Redetermination by neutron diffraction |
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Locality: Synthetic |
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Note: anisoU's from ICSD |
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_database_code_amcsd 0009647 |
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11.885 10.654 12.206 90 106.623 90 C2/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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Na1 0 0 0 .0251 .0298 .0254 .0001 .0053 .0020 |
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Na2 0 .8469 .25 .0288 .0316 .0289 0 .0132 0 |
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B1 .0853 .3452 .2151 .0141 .0165 .0142 .0021 .0047 -.0006 |
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B2 .0978 .4566 .3918 .0135 .0193 .0145 -.0026 .0044 -.0038 |
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O1 0 .2672 .25 .0189 .0146 .0152 0 .0037 0 |
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O2 .1544 .4194 .3146 .0157 .0251 .0184 -.0036 .0067 -.0055 |
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O3 .0194 .4346 .1243 .0159 .0256 .0200 .0040 .0075 .0083 |
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O4 .1614 .2712 .1679 .0206 .0328 .0227 .0082 .0060 -.0078 |
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O5 .1622 .5163 .4895 .0202 .0421 .0227 -.0104 .0078 -.0159 |
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O6 .1240 .8463 .4493 .0223 .0339 .0291 -.0009 .0048 .0028 |
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O7 .1233 .0009 .1956 .0243 .0263 .0332 -.0018 .0073 -.0008 |
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O8 .1197 .1647 .4615 .0293 .0360 .0291 .0005 .0055 .0096 |
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O9 .1171 .7049 .1718 .0324 .0321 .0354 .0001 .0050 -.0068 |
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H4 .7616 .2597 .2807 .0219 .0451 .0416 -.0058 .0047 .0060 |
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H5 .1127 .4589 .0379 .0354 .0468 .0291 .0057 .0127 .0128 |
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H6A .3003 .3857 .0367 .0332 .0497 .0511 .0050 .0106 -.0044 |
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H6B .8662 .2109 .4875 .0426 .0419 .0522 .0016 .0144 .0117 |
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H7A .2984 .4755 .3064 .0322 .0427 .0445 -.0018 .0093 -.0022 |
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H7B .1276 .0909 .2021 .0494 .0338 .0515 .0009 .0060 -.0066 |
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H8A .9160 .1958 .1158 .0488 .0436 .0332 -.0002 .0109 -.0061 |
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H8B .8064 .1290 .0364 .0335 .0829 .0072 -.0101 .0121 -.0210 |
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H9A .4004 .1177 .3362 .0611 .0370 .0760 .0035 .0185 .0143 |
|
H9B .6152 .2359 .0967 .0587 .0603 .0389 .0065 .0122 -.0049 |
|
|
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|
| |
|
Mirabilite |
|
Levy H A, Lisensky G C |
|
Acta Crystallographica B34 (1978) 3502-3510 |
|
Crystal structures of sodium sulfate decahydrate (Glauber's salt) and |
|
sodium tetraborate decahydrate (borax). Redetermination by neutron diffraction |
|
Locality: Synthetic |
|
Note: anisoU's from ICSD |
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_database_code_amcsd 0009648 |
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11.512 10.370 12.847 90 107.789 90 P2_1/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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Na2 .2547 .7472 .0145 .036 .037 .027 -.006 .014 -.003 |
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Na3 .2457 .6126 .7604 .037 .035 .028 .006 .009 .000 |
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S .2495 .3601 .2578 .025 .022 .018 .000 .007 .004 |
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O4' .2346 .3368 .3668 .247 .036 |
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O4" .2636 .2887 .3603 .753 .046 .033 .030 .005 .012 .008 |
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O5 .1438 .3106 .1718 .035 .043 .037 -.003 .002 -.004 |
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O6' .3598 .2813 .2546 .247 .044 |
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O6" .3576 .3443 .2238 .753 .032 .058 .040 -.003 .017 -.004 |
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O7' .2782 .4955 .2442 .247 .035 |
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O7" .2298 .4969 .2748 .753 .062 .024 .048 .003 .016 -.003 |
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O8 .1233 .4553 .6403 .039 .034 .039 .001 .004 .001 |
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O9 .3672 .4524 .8784 .035 .032 .045 -.003 .009 .003 |
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O10 .1018 .3467 .9456 .036 .052 .038 .002 .010 .000 |
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O11 .3967 .3471 .5799 .035 .043 .039 -.004 .009 -.001 |
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O12 .1131 .6102 .8778 .028 .038 .042 -.002 .012 -.003 |
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O13 .3880 .6092 .6498 .027 .043 .036 .001 .005 -.001 |
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O14 .1459 .7111 .1435 .029 .034 .035 -.003 .009 -.001 |
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O15 .3547 .7143 .3782 .028 .037 .033 .005 .009 .000 |
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O16 .1310 .5611 .4423 .037 .045 .042 -.005 .017 -.009 |
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O17 .3798 .5583 .0812 .035 .049 .048 .004 .017 .013 |
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H8A .1412 .3645 .6540 .058 .040 .058 .004 .006 .002 |
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H8B .1376 .4786 .5698 .5 .053 .059 .033 -.007 .020 -.003 |
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H8C .0323 .4529 .6187 .5 .042 .054 .055 .000 .007 .001 |
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H9A' .3588 .1238 .3515 .247 .079 |
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H9A" .3335 .1321 .3687 .753 .044 .028 .061 .008 .008 .004 |
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H9B .4557 .4428 .8835 .5 .046 .051 .071 -.008 .021 .003 |
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H9C .3669 .4784 .9535 .5 .065 .052 .035 .004 .018 .005 |
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H10A .1268 .3348 .0238 .046 .071 .039 .001 .008 .000 |
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H10B .1495 .2920 .9153 .054 .062 .052 .006 .018 -.005 |
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H11A .3485 .3329 .5044 .053 .058 .038 -.005 .002 -.002 |
|
H11B .3691 .2868 .6235 .054 .058 .054 -.001 .024 .005 |
|
H12A .1079 .5240 .9014 .043 .054 .054 -.004 .016 .005 |
|
H12B .0300 .6402 .8509 .034 .071 .063 .008 .008 -.001 |
|
H13A .3945 .5238 .6265 .044 .047 .059 .004 .011 -.001 |
|
H13B .4725 .6341 .6861 .030 .066 .065 -.003 .004 -.003 |
|
H14A .0592 .7017 .1118 .036 .053 .055 .000 .008 -.005 |
|
H14B .1707 .6326 .1801 .052 .045 .047 -.001 .013 .000 |
|
H15A .3246 .6333 .3450 .045 .044 .059 .001 .011 -.007 |
|
H15B .4431 .7058 .3990 .028 .070 .058 .001 .013 .001 |
|
H16A' .1749 .4897 .4145 .247 .075 |
|
H16A" .1634 .5210 .3896 .753 .054 .057 .058 .004 .032 -.015 |
|
H16B .0437 .5587 .4053 .5 .047 .045 .043 .001 .011 .000 |
|
H16C .1418 .5091 .5128 .5 .059 .077 .040 -.005 .010 .005 |
|
H17A' .3569 .5228 .1587 .247 .066 |
|
H17A" .3633 .4972 .1314 .753 .060 .091 .034 -.009 .026 .017 |
|
H17B .3648 .5124 .0119 .5 .039 .061 .060 .002 .007 .011 |
|
H17C .4713 .5585 .1084 .5 .027 .076 .048 -.005 .010 .007 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Mirabilite |
|
Levy H, Lisensky G |
|
Acta Crystallographica B34 (1978) 3502-3510 |
|
Crystal structures of sodium sulfate decahydrate (Glauber's salt) and |
|
sodium tetraborate decahydrate (borax). Redetermination by neutron diffraction |
|
Locality: synthetic |
|
Note: anisoU's from ICSD |
|
_cod_database_code 1008758 |
|
_database_code_amcsd 0016635 |
|
11.512 10.370 12.847 90 107.789 90 P2_1/c |
|
atom x y z occ U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
S1 .2495 .3601 .2578 .025 .022 .018 .000 .007 .004 |
|
Na1 .2547 .7472 .0145 .036 .037 .027 -.006 .014 -.003 |
|
Na2 .2457 .6126 .7604 .037 .035 .028 .006 .009 .000 |
|
O1 .2346 .3368 .3668 .247 |
|
O2 .2636 .2887 .3603 .753 .046 .033 .030 .005 .012 .008 |
|
O3 .1438 .3106 .1718 .035 .043 .037 -.003 .002 -.004 |
|
O4 .3598 .2813 .2546 .247 |
|
O5 .3576 .3443 .2238 .753 .032 .058 .040 -.003 .017 -.004 |
|
O6 .2782 .4955 .2442 .247 |
|
O7 .2298 .4969 .2748 .753 .062 .024 .048 .003 .016 -.003 |
|
O8 .1233 .4553 .6403 .039 .034 .039 .001 .004 .001 |
|
O9 .3672 .4524 .8784 .035 .032 .045 -.003 .009 .003 |
|
O10 .1018 .3467 .9456 .036 .052 .038 .002 .010 .000 |
|
O11 .3967 .3471 .5799 .035 .043 .039 -.004 .009 -.001 |
|
O12 .1131 .6102 .8778 .028 .038 .042 -.002 .012 -.003 |
|
O13 .3880 .6092 .6498 .027 .043 .036 .001 .005 -.001 |
|
O14 .1459 .7111 .1435 .029 .034 .035 -.003 .009 -.001 |
|
O15 .3547 .7143 .3782 .028 .037 .033 .005 .009 .000 |
|
O16 .1310 .5611 .4423 .037 .045 .042 -.005 .017 -.009 |
|
O17 .3798 .5583 .0812 .035 .049 .048 .004 .017 .013 |
|
H1 .1412 .3645 .6540 .058 .040 .058 .004 .006 .002 |
|
H2 .1376 .4786 .5698 .5 .053 .059 .033 -.007 .020 -.003 |
|
H3 .0323 .4529 .6187 .5 .042 .054 .055 .000 .007 .001 |
|
H4 .3588 .1238 .3515 .247 |
|
H5 .3335 .1321 .3687 .753 .044 .028 .061 .008 .008 .004 |
|
H6 .4557 .4428 .8835 .5 .046 .051 .071 -.008 .021 .003 |
|
H7 .3669 .4784 .9535 .5 .065 .052 .035 .004 .018 .005 |
|
H8 .1268 .3348 .0238 .046 .071 .039 .001 .008 .000 |
|
H9 .1495 .2920 .9153 .054 .062 .052 .006 .018 -.005 |
|
H10 .3485 .3329 .5044 .053 .058 .038 -.005 .002 -.002 |
|
H11 .3691 .2868 .6235 .054 .058 .054 -.001 .024 .005 |
|
H12 .1079 .5240 .9014 .043 .054 .054 -.004 .016 .005 |
|
H13 .0300 .6402 .8509 .034 .071 .063 .008 .008 -.001 |
|
H14 .3945 .5238 .6265 .044 .047 .059 .004 .011 -.001 |
|
H15 .4725 .6341 .6861 .030 .066 .065 -.003 .004 -.003 |
|
H16 .0592 .7017 .1118 .036 .053 .055 .000 .008 -.005 |
|
H17 .1707 .6326 .1801 .052 .045 .047 -.001 .013 .000 |
|
H18 .3246 .6333 .3450 .045 .044 .059 .001 .011 -.007 |
|
H19 .4431 .7058 .3990 .028 .070 .058 .001 .013 .001 |
|
H20 .1749 .4897 .4145 .247 |
|
H21 .1634 .5210 .3896 .753 .054 .057 .058 .004 .032 -.015 |
|
H22 .0437 .5587 .4053 .5 .047 .045 .043 .001 .011 .000 |
|
H23 .1418 .5091 .5128 .5 .059 .077 .040 -.005 .010 .005 |
|
H24 .3569 .5228 .1587 .247 |
|
H25 .3633 .4972 .1314 .753 .060 .091 .034 -.009 .026 .017 |
|
H26 .3648 .5124 .0119 .5 .039 .061 .060 .002 .007 .011 |
|
H27 .4713 .5585 .1084 .5 .027 .076 .048 -.005 .010 .007 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Fe O14 Re2 |
| |
Agron P, Ellison R, Levy H |
|
Acta Crystallographica C47 (1991) 913-916 |
|
Structure of iron dirhenium tetradecacarbonyl, (Re(CO)5Fe(CO)4Re(CO)5) |
|
_cod_database_code 1008494 |
|
_database_code_amcsd 0016387 |
|
12.062 14.679 11.816 90 97.31 90 C2/m |
|
atom x y z U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
Fe1 0 0 0 .045 .068 .042 0 .007 0 |
|
Re1 .22216 0 .93596 .0427 .0568 .0325 0 .0033 0 |
|
C1 .0549 0 .1446 .05 .085 .076 0 .026 0 |
|
C2 0 .1215 0 .075 .077 .069 0 .022 0 |
|
C3 .1703 .0954 .8228 .060 .062 .050 -.017 .009 .001 |
|
C4 .3680 0 .8968 .072 .069 .051 0 .004 0 |
|
C5 .2584 .0974 .0517 .079 .063 .049 -.014 .013 .009 |
|
O1 .0904 0 .2393 .089 .179 .052 0 .003 0 |
|
O2 0 .2003 0 .157 .081 .120 0 .041 0 |
|
O3 .1417 .1506 .7573 .099 .098 .074 .006 .001 .030 |
|
O4 .4593 0 .8709 .059 .155 .081 0 .018 0 |
|
O5 .2815 .1567 .1141 .134 .084 .069 -.024 -.008 -.024 |
|
Fe2 0 .5 .5 .037 .030 .032 0 .005 0 |
|
Re2 0 .3058 .5 .0518 .0329 .0449 0 .0029 0 |
|
C6 .1216 .5 .4358 .064 .054 .057 0 -.009 0 |
|
C7 .0817 .5 .6353 .051 .062 .047 0 .015 0 |
|
C8 0 .1742 .5 .124 .059 .064 0 -.038 0 |
|
C9 .1590 .3158 .5674 .068 .054 .063 .014 .015 .011 |
|
C10 .0460 .3080 .3440 .055 .043 .066 .007 .005 -.002 |
|
O6 .2075 .5 .3915 .062 .119 .075 0 .031 0 |
|
O7 .1392 .5 .7229 .065 .102 .042 0 -.005 0 |
|
O8 0 .0969 .5 .184 .028 .151 0 .011 0 |
|
O9 .2491 .3227 .6092 .059 .102 .100 .024 -.011 -.024 |
|
O10 .0719 .3100 .2529 .106 .114 .043 .006 .025 -.005 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Hg3(AlCl4)2 |
| |
Ellison R, Levy H, Fung K |
| |
Inorganic Chemistry 11 (1972) 833-836 |
|
Crystal and molecular structure of trimercury chloroaluminate, Hg3(AlCl4)2 |
|
_cod_database_code 1008052 |
|
_database_code_amcsd 0015994 |
|
7.1321 15.0468 14.1771 90 99.050 90 P2_1/c |
|
atom x y z |
|
Hg1 -.18404 .13704 .10988 |
|
Hg2 -.00717 .25968 .03601 |
|
Hg3 -.36836 .02510 .19604 |
|
Al1 .39421 .31796 -.09490 |
|
Cl1 .31815 .32796 -.24468 |
|
Cl2 .40606 .18420 -.04485 |
|
Cl3 .17632 .38322 -.02709 |
|
Cl4 .64602 .39109 -.04707 |
|
Al2 -.80499 -.10232 .22323 |
|
Cl5 -.84623 -.23794 .18960 |
|
Cl6 -.51528 -.08778 .29828 |
|
Cl7 -.99464 -.06305 .31540 |
|
Cl8 -.82452 -.02137 .09877 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
F2 H K |
| |
Peterson S, Levy H |
| |
Journal of Chemical Physics 20 (1952) 704-707 |
|
A single crystal neutron diffraction determination of the hydrogen |
|
position in potassium bifluoride |
|
_cod_database_code 1009029 |
|
_database_code_amcsd 0016891 |
|
5.67 5.67 6.81 90 90 90 I4/mcm |
|
atom x y z |
|
K1 0 0 .25 |
|
H1 0 .5 0 |
|
F1 .1408 .6408 0 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Eriochalcite |
|
Peterson S, Levy H |
| |
Journal of Chemical Physics 26 (1957) 220-221 |
|
Proton positions in Cu Cl2 (H2 O)2 by neutron diffraction |
|
_cod_database_code 1008760 |
|
_database_code_amcsd 0016637 |
|
7.395 8.056 3.728 90 90 90 Pbmn |
|
atom x y z |
|
Cu1 0 0 0 |
|
O1 0 .239 0 |
|
Cl1 .2402 0 .3804 |
|
H1 .0822 .3065 .1295 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Portlandite |
|
Busing W, Levy H |
| |
Journal of Chemical Physics 26 (1957) 563-568 |
|
Neutron diffraction study of calcium hydroxide |
|
_cod_database_code 1000045 |
|
_database_code_amcsd 0012953 |
|
3.5862 3.5862 4.8801 90 90 120 P-3m1 |
|
atom x y z |
|
Ca 0 0 0 |
|
O 1/3 2/3 .2346 |
|
H 1/3 2/3 .4280 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Portlandite |
|
Busing W, Levy H |
| |
Journal of Chemical Physics 26 (1957) 563-568 |
|
Neutron diffraction study of calcium hydroxide |
|
_cod_database_code 1008781 |
|
_database_code_amcsd 0016656 |
|
3.5918 3.5918 4.9063 90 90 120 P-3m1 |
|
atom x y z B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Ca1 0 0 0 .70 .70 1.25 .35 0 0 |
|
O1 1/3 2/3 .2341 .73 .73 .93 .37 0 0 |
|
H1 1/3 2/3 .4248 4.23 4.23 1.34 2.12 0 0 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
H2 Li2 O5 S |
| |
Smith H, Peterson S, Levy H |
| |
Journal of Chemical Physics 48 (1968) 5561-5565 |
|
Neutron-diffraction study of lithium sulfate monohydrate |
|
_cod_database_code 1008190 |
|
_database_code_amcsd 0016127 |
|
5.4537 4.857 8.1734 90 107.367 90 P2_1 |
|
atom x y z |
|
Li1 .3033 .4969 .9938 |
|
Li2 .5609 .4866 .3943 |
|
S1 .2924 0 .2078 |
|
O1 .0220 .0710 .1703 |
|
O2 .4338 .1139 .3783 |
|
O3 .3997 .1230 .0783 |
|
O4 .331 .7014 .2104 |
|
O5 .9127 .4720 .3970 |
|
H1 .9673 .3908 .3082 |
|
H2 .0045 .6296 .4366 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
O4 Sc V |
| |
Milligan W, Vernon L, Levy H, Peterson S |
| |
Journal of Physical Chemistry 57 (1953) 535-537 |
|
Neutron diffraction studies on scandium orthovanadate and scandium oxide |
|
_cod_database_code 1008779 |
|
_database_code_amcsd 0016655 |
|
6.78 6.78 6.12 90 90 90 I4_1/amd |
|
atom x y z |
|
Sc1 0 0 0 |
|
V1 0 0 .5 |
|
O1 0 .197 .32 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
O3 Sc2 |
| |
Milligan W, Vernon L, Levy H, Peterson S |
| |
Journal of Physical Chemistry 57 (1953) 535-537 |
|
Neutron diffraction studies on scandium orthovanadate and scandium oxide |
|
_cod_database_code 1008928 |
|
_database_code_amcsd 0016795 |
|
9.79 9.79 9.79 90 90 90 Ia3 |
|
atom x y z |
|
Sc1 .25 .25 .25 |
|
Sc2 -.03 0 .25 |
|
O1 .385 .145 .38 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
F6 Xe2 |
| |
Burns J, Ellison R, Levy H |
| |
Journal of Physical Chemistry 67 (1963) 1569-1570 |
|
The crystal structure of the molecular addition compound xenon |
|
difluoride-xenon tetrafluoride |
|
_cod_database_code 1008065 |
|
_database_code_amcsd 0016007 |
|
6.64 7.33 6.4 90 92.67 90 P2_1/c |
|
atom x y z |
|
Xe1 0 0 0 |
|
Xe2 .5 0 .5 |
|
F1 .168 -.187 .153 |
|
F2 .505 .079 .212 |
|
F3 .240 .109 .516 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Br D4 N |
| |
Levy H, Peterson S |
| |
Journal of the American Chemical Society 75 (1953) 1536-1542 |
|
Neutron Diffraction Determination of the Crystal Structure of Ammonium |
|
Bromide in Four Phases |
|
_cod_database_code 1008127 |
|
_database_code_amcsd 0016069 |
|
4. 4. 4. 90 90 90 P-43m |
|
atom x y z |
|
N1 0 0 0 |
|
Br1 .5 .5 .5 |
|
D1 .148 .148 .148 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Br D4 N |
| |
Levy H, Peterson S |
| |
Journal of the American Chemical Society 75 (1953) 1536-1542 |
|
Neutron Diffraction Determination of the Crystal Structure of Ammonium |
|
Bromide in Four Phases |
|
_cod_database_code 1008128 |
|
_database_code_amcsd 0016070 |
|
4.06 4.06 4.06 90 90 90 Pm3m |
|
atom x y z occ |
|
N1 0 0 0 |
|
Br1 .5 .5 .5 |
|
D1 .1475 .1475 .1475 .5 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Br D4 N |
| |
Levy H, Peterson S |
| |
Journal of the American Chemical Society 75 (1953) 1536-1542 |
|
Neutron Diffraction Determination of the Crystal Structure of Ammonium |
|
Bromide in Four Phases |
|
_cod_database_code 1008129 |
|
_database_code_amcsd 0016071 |
|
5.826 5.826 4.136 90 90 90 P4/nmm |
|
atom x y z |
|
N1 0 0 0 |
|
Br1 0 .5 .47 |
|
D1 0 .147 .147 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Br D4 N |
| |
Levy H, Peterson S |
| |
Journal of the American Chemical Society 75 (1953) 1536-1542 |
|
Neutron diffraction determination of the crystal structure of ammonium |
|
bromide in four phases |
|
_cod_database_code 1008920 |
|
_database_code_amcsd 0016787 |
|
6.9 6.9 6.9 90 90 90 Fm3m |
|
atom x y z occ |
|
N1 0 0 0 |
|
Br1 .5 .5 .5 |
|
D1 0 .0152 .1741 .0833 |
|
D2 .4206 .4206 .841 .0833 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
K O4 Ru |
| |
Silverman M, Levy H |
| |
Journal of the American Chemical Society 76 (1954) 3317-3319 |
|
Crystal Structure of Potassium Perruthenate, K Ru O4 |
|
_cod_database_code 1008130 |
|
_database_code_amcsd 0016072 |
|
5.609 5.609 12.991 90 90 90 I4_1/a |
|
atom x y z |
|
Ru1 0 0 0 |
|
K1 0 0 .5 |
|
O1 .244 .117 .073 |
|
|
| Download AMC data (View Text File)
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Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
F2 Xe |
| |
Levy H, Agron P |
| |
Journal of the American Chemical Society 85 (1963) 241-242 |
|
The Crystal and Molecular Structure of Xenon Difluoride by Neutron Diffraction |
|
_cod_database_code 1008156 |
|
_database_code_amcsd 0016096 |
|
4.315 4.315 6.99 90 90 90 I4/mmm |
|
atom x y z |
|
Xe1 0 0 0 |
|
F1 0 0 .2837 |
|
|
| Download AMC data (View Text File)
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Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Archerite |
|
Levy H A, Peterson S W, Simonsen S H |
| |
Physical Review 93 (1954) 1120-1121 |
|
Neutron diffraction study of the ferroelectric modification of potassium |
|
dihydrogen phosphate |
|
Note sample at T = 113 K |
|
Note: low temperature polymorph of archerite |
|
_database_code_amcsd 0015150 |
|
10.53 10.44 6.90 90 90 90 Fdd2 |
|
atom x y z Biso |
|
K 0 0 .512 .4 |
|
P 0 0 0 .6 |
|
O1 .1160 .0345 .1310 .6 |
|
O2 -.0345 .1160 -.1235 .6 |
|
H .1880 -.0375 .1335 2. |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Kangite |
| |
Milligan W, Vernon L, Levy H, Peterson S |
| |
Journal of Physical Chemistry 57 (1953) 535-537 |
|
Neutron diffraction studies on scandium orthovanadate and scandium oxide |
|
Locality: synthetic |
|
_cod_database_code 1008928 |
|
_database_code_amcsd 0016795 |
|
9.79 9.79 9.79 90 90 90 Ia3 |
|
atom x y z |
|
Sc1 .25 .25 .25 |
|
Sc2 -.03 0 .25 |
|
O .385 .145 .38 |
|
|
| 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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