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Manganese-alpha |
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Oberteuffer J A, Ibers J A |
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Acta Crystallographica B26 (1970) 1499-1504 |
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A refinement of the atomic and thermal parameters of alpha-manganese |
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from a single crystal |
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Locality: synthetic |
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_database_code_amcsd 0009377 |
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8.911 8.911 8.911 90 90 90 I-43m |
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atom x y z Biso |
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Mn1 0 0 0 .447 |
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Mn2 .31787 .31787 .31787 .454 |
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Mn3 .35706 .35706 .03457 .423 |
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Mn4 .08958 .08958 .28194 .391 |
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Vysotskite |
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Brese N E, Squattrito P J, Ibers J A |
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Acta Crystallographica C41 (1985) 1829-1830 |
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Reinvestigation of the structure of PdS |
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Locality: synthetic |
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_database_code_amcsd 0010019 |
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6.429 6.429 6.611 90 90 90 P4_2/m |
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atom x y z Biso |
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Pd1 0 0 .25 .35 |
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Pd2 .5 0 0 .33 |
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Pd3 .257132 .467792 0 .33 |
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S .30754 .19361 .22904 .37 |
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Na3VOS3 |
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Huang F Q, Ibers J A |
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Acta Crystallographica E60 (2004) i6-i7 |
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Na3VOS3 |
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_database_code_amcsd 0010417 |
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9.6673 11.9122 5.8846 90 90 90 Cmc2_1 |
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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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Na1 0 .88164 0 .0152 .0194 .0116 .0146 0 0 -.0023 |
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Na2 .79336 .61995 .98035 .01556 .0133 .0185 .0149 -.0016 .0021 .0004 |
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V 0 .70360 .5789 .00851 .00835 .00893 .00826 0 0 .00038 |
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S1 0 .88180 .48267 .01130 .0106 .0093 .0140 0 0 .00230 |
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S2 .68988 .87609 .9639 .01272 .01136 .01397 .0128 -.00304 .00159 .00061 |
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O 0 .69877 .8630 .0112 .0110 .0142 .0085 0 0 .0011 |
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Rb2[WS4] |
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Yao J, Ibers J A |
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Acta Crystallographica E60 (2004) i10-i11 |
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Dirubidium tetrathiotungstate, Rb2[WS4] |
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_database_code_amcsd 0010418 |
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9.6254 7.0218 12.3761 90 90 90 Pnma |
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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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Rb1 .46060 .25 .16753 .01700 .0170 .0182 .0158 0 -.0003 0 |
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Rb2 .65907 .25 .60935 .01949 .0175 .0208 .0202 0 .0030 0 |
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W .247210 .25 .572267 .01097 .01112 .01050 .01130 0 .00023 0 |
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S1 .28728 .25 .39964 .0225 .0258 .0275 .0141 0 .0023 0 |
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S2 .34374 -.00204 .64407 .0208 .0197 .0141 .0286 .0004 -.0061 .0050 |
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S3 .02249 .25 .60702 .0169 .0121 .0234 .0152 0 .0036 0 |
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Percleveite-(Ce) |
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Deng B, Ibers J A |
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Acta Crystallographica E61 (2005) i76-i78 |
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Dicerium disilicate, Ce2[Si2O7] |
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_database_code_amcsd 0010444 |
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6.7964 6.7964 24.7282 90 90 90 P4_1 |
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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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Ce1 .11721 .23463 .125617 .00974 .0097 .0101 .0094 .00114 -.00046 .00082 |
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Ce2 .16750 .51956 .367822 .00966 .0095 .0096 .0099 -.00032 .00005 .00008 |
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Ce3 .33539 .08110 .265631 .00948 .0098 .0096 .0090 .00112 -.00015 .00028 |
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Ce4 .69879 .23761 .015776 .01020 .0092 .0110 .0104 -.00110 -.00047 .00198 |
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Si1 .2332 .1505 .00002 .0085 .0096 .0071 .0090 -.0003 .0000 -.0008 |
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Si2 .2943 .0053 .39499 .0089 .0097 .0100 .0070 .0003 .0009 .0006 |
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Si3 .3784 .2598 .49333 .0086 .0092 .0083 .0082 -.0006 .0004 -.0015 |
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Si4 .5945 .3035 .15184 .0081 .0064 .0085 .0094 -.0004 -.0005 -.0021 |
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O1 .0404 .1533 .2183 .0118 .019 .005 .011 -.001 -.002 .001 |
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O2 .0397 .4561 .5985 .0127 .009 .011 .018 -.003 .002 -.002 |
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O3 .0553 .2839 .0247 .0092 .011 .007 .010 .003 -.001 -.003 |
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O4 .1212 .5662 .1910 .0104 .011 .007 .013 -.003 -.002 .002 |
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O5 .1330 .1502 .3675 .0113 .007 .015 .012 .000 -.003 .000 |
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O6 .1865 .2084 .6723 .0109 .010 .010 .012 -.002 .000 -.001 |
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O7 .2369 .4407 .4736 .0118 .013 .008 .015 -.005 .002 .001 |
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O8 .2431 .1254 .5343 .0107 .011 .011 .010 -.001 -.001 .003 |
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O9 .3276 .4292 .2756 .0089 .012 .006 .008 -.005 .000 -.003 |
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O10 .3826 .1088 .0507 .0124 .009 .013 .015 -.003 .002 .000 |
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O11 .4286 .1389 .1711 .0109 .012 .012 .009 -.002 .000 -.005 |
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O12 .4805 .4848 .1248 .0125 .015 .016 .006 .008 -.005 -.003 |
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O13 .7159 .3708 .2080 .0119 .012 .014 .010 -.001 -.002 -.001 |
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O14 .7487 .1845 .1132 .0106 .008 .017 .007 -.001 .001 -.003 |
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O2PtF6 |
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Ibers J A, Hamilton W C |
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Journal of Chemical Physics 44 (1966) 1748-1752 |
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Crystal structure of O2PtF6: A neutron-diffraction study |
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_database_code_amcsd 0012980 |
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10.032 10.032 10.032 90 90 90 Ia3 |
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atom x y z occ Biso |
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O .1942 .2294 .2424 1/3 -3.1 |
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Pt 0 0 0 .85 |
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F .1049 .1364 -.0579 -.15 |
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Heterogenite |
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Delaplane R G, Ibers J A, Ferraro J R, Rush J J |
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Journal of Chemical Physics 50 (1969) 1920-1927 |
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Diffraction and spectroscopic studies of the cobaltic acid system HCoO2 - DCoO2 |
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Note: X-ray study |
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Note: polytype known as Heterogenite-3R |
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_database_code_amcsd 0012991 |
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2.851 2.851 13.150 90 90 120 R-3m |
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atom x y z Biso |
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Co 0 0 0 1.44 |
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O 0 0 .4051 -.33 |
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H 0 0 .5 1.23 |
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Heterogenite |
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Delaplane R G, Ibers J A, Ferraro J R, Rush J J |
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Journal of Chemical Physics 50 (1969) 1920-1927 |
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Diffraction and spectroscopic studies of the cobaltic acid system HCoO2 - DCoO2 |
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Note: Neutron study |
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Note: polytype known as Heterogenite-3R |
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_database_code_amcsd 0012992 |
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2.854 2.854 13.354 90 90 120 R-3m |
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atom x y z Biso |
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Co 0 0 0 1.44 |
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O 0 0 .4051 -.33 |
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D 0 0 .5 1.23 |
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