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Cavansite |
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Evans H T |
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American Mineralogist 58 (1973) 412-424 |
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The crystal structures of cavansite and pentagonite |
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_database_code_amcsd 0000316 |
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9.792 13.644 9.629 90 90 90 Pcmn |
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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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Ca .0829 .25 .3810 .0037 .0025 .0035 0 .0005 0 |
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V .4033 .25 .5271 .0042 .0022 .0039 0 -.0002 0 |
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Si1 .0954 .0336 .1839 .0024 .0022 .0023 -.0002 -.0010 .0002 |
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Si2 .3165 .0431 .3925 .0024 .0018 .0026 .0003 -.0005 -.0003 |
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O1 .0846 .1509 .1765 .0056 .0012 .0021 .0002 .0003 -.0009 |
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O2 .2945 .1591 .4124 .0067 .0025 .0035 -.0002 -.0017 -.0009 |
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O3 .4477 .0203 .2962 .0032 .0028 .0011 -.0008 .0006 .0000 |
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O4 .1671 -.0118 .0423 .0041 .0017 .0018 -.0009 .0005 -.0009 |
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O5 .1847 -.0062 .3176 .0053 .0033 .0020 -.0014 .0020 .0006 |
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O6 .5515 .25 .4570 .0037 .0045 .0101 0 .0001 0 |
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Wat7 .9471 .1186 .4700 .0118 .0045 .0113 -.0040 .0028 .0001 |
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Wat8 .3709 .25 .1387 .0218 .0068 .0009 0 .0112 0 |
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Wat9 .8092 .25 .2806 .0137 .0116 .0303 0 .0117 0 |
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| Download AMC data (View Text File)
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Cavansite |
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Hughes J M, Derr R S, Cureton F, Campana C F, Druschel G |
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The Canadian Mineralogist 49 (2011) 1267-1272 |
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The crystal structure of cavansite: location of the H2O molecules and |
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hydrogen atoms in Ca(VO)(Si4O10)·4H2O |
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Note: T = 100 K |
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Locality: Pune, India |
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_database_code_amcsd 0018620 |
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9.7518 13.6854 9.5965 90 90 90 Pcmn |
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atom x y z Uiso |
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V .403461 .25 .527127 .00441 |
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Ca .081188 .25 .384158 .00538 |
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Si1 .092905 .033726 .184986 .00382 |
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Si2 .314548 .043079 .394816 .00367 |
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O1 .08484 .150457 .17923 .00609 |
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O2 .29352 .157711 .41364 .00677 |
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O3 .44562 .019683 .29592 .00688 |
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O4 .16568 .989344 .04467 .00605 |
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O5 .18145 .995496 .31844 .00555 |
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O6 .55289 .25 .45740 .01021 |
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OW7 .94626 .11855 .47063 .01585 |
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H7a -.1211 .1117 .4266 .034 |
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H7b -.0728 .0887 .5460 .031 |
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OW8 .13254 .25 .63927 .01471 |
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H8a .1283 .2993 .6935 .047 |
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OW9 .81138 .25 .28676 .02668 |
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H9a -.2705 .25 .3162 .033 |
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H9b -.202 .25 .197 .057 |
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|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Cavansite |
|
Hughes J M, Derr R S, Cureton F, Campana C F, Druschel G |
| |
The Canadian Mineralogist 49 (2011) 1267-1272 |
|
The crystal structure of cavansite: location of the H2O molecules and |
|
hydrogen atoms in Ca(VO)(Si4O10)·4H2O |
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Note: T = 296 K |
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Locality: Pune, India |
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_database_code_amcsd 0018621 |
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9.7614 13.6666 9.6049 90 90 90 Pcmn |
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atom x y z Uiso |
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V .40796 .25 .52610 .00958 |
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Ca .08632 .25 .38270 .01177 |
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Si1 .09326 .03399 .18476 .00784 |
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Si2 .31501 .04327 .39474 .00758 |
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O1 .08426 .15083 .17913 .01217 |
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O2 .29503 .15790 .41533 .01367 |
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O3 .44570 .01877 .29636 .01436 |
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O4 .16543 .98960 .04456 .01233 |
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O5 .18173 .99676 .31835 .01163 |
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O6 .55529 .25 .45570 .0235 |
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OW7 .9388 .12314 .4635 .0654 |
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H7a -.1294 .1168 .4201 .078 |
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H7b -.0801 .0936 .5387 .078 |
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OW8 .1128 .25 .6393 .0541 |
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H8a .1083 .2993 .6932 .065 |
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OW9 .8098 .25 .295 .396 |
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H9a -.2717 .25 .3235 .475 |
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H9b -.2046 .25 .2052 .475 |
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| 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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