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Simmonsite |
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Ross K C, Mitchell R H, Chakhmouradian A R |
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Journal of Solid State Chemistry 172 (2003) 95-101 |
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The crystal structure of synthetic simmonsite, Na2LiAlF6 |
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Locality: synthetic |
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5.2842 5.3698 7.5063 90 89.98 90 P2_1/n |
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atom x y z Biso |
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Na .5010 .5389 .2506 2.1 |
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Li .5 0 .5 1.0 |
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Al .5 0 0 1.4 |
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F1 .2200 .1930 .9620 1.4 |
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F2 .3072 .7215 .9585 1.5 |
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F3 .4239 .9796 .2310 1.4 |
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Cryolite |
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Ross K C, Mitchell R H, Chakhmouradian A R |
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Journal of Solid State Chemistry 172 (2003) 95-101 |
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The crystal structure of synthetic simmonsite, Na2LiAlF6 |
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Locality: natural |
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5.4058 5.5926 7.7699 90 90.195 90 P2_1/n |
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atom x y z Biso |
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Na2 .5119 .9489 .2488 2.4 |
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Na1 0 0 .5 1.4 |
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Al 0 0 0 .9 |
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F1 .1036 .0442 .2196 1.3 |
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F2 .7257 .1741 .0425 1.9 |
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F3 .1693 .2683 -.0609 1.8 |
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Cryolite |
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Ross K C, Mitchell R H, Chakhmouradian A R |
| |
Journal of Solid State Chemistry 172 (2003) 95-101 |
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The crystal structure of synthetic simmonsite, Na2LiAlF6 |
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Locality: synthetic |
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5.4054 5.5934 7.7672 90 89.81 90 P2_1/n |
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atom x y z Biso |
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Na2 .5138 .5520 .2518 2.3 |
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Na1 .5 0 .5 1.6 |
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Al1 .5 0 0 1.8 |
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F1 .2255 .1765 .9530 1.6 |
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F2 .3353 .7285 .9362 1.4 |
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F3 .3970 .9564 .2182 1.4 |
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Pautovite |
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Mitchell R H, Ross K C, Potter E G |
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Journal of Solid State Chemistry 177 (2004) 1867-1872 |
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Crystal structures of CsFe2S3 and RbFe2S3: Synthetic analogs of rasvumite KFe2S3 |
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Locality: synthetic |
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9.5193 11.5826 5.4820 90 90 90 Cmcm |
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atom x y z Biso |
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Cs .5 .1684 .25 1.44 |
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Fe .3582 .5 0 .51 |
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S1 .5 .6155 .25 1.50 |
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S2 .2302 .3932 .25 1.50 |
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RbFe2S3 |
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Mitchell R H, Ross K C, Potter E G |
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Journal of Solid State Chemistry 177 (2004) 1867-1872 |
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Crystal structures of CsFe2S3 and RbFe2S3: Synthetic analogs of rasvumite KFe2S3 |
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Locality: synthetic |
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9.2202 11.2429 5.4450 90 90 90 Cmcm |
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atom x y z Biso |
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Rb .5 .1687 .25 1.40 |
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Fe .3527 .5 0 .50 |
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S(1) .5 .6178 .25 1.50 |
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S(2) .2235 .3874 .25 1.50 |
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RbFe2S3 |
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Mitchell R H, Ross K C, Potter E G |
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Journal of Solid State Chemistry 177 (2004) 1867-1872 |
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Crystal structures of CsFe2S3 and RbFe2S3: Synthetic analogs of rasvumite KFe2S3 |
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Note: Rietveld refinement using FULLPROF |
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Locality: synthetic |
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9.2202 11.2429 5.4450 90 90 90 Cmcm |
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atom x y z Biso |
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Rb .5 .1687 .25 1.78 |
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Fe .3523 .5 0 .96 |
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S1 .5 .6151 .25 1.24 |
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S2 .2256 .3902 .25 1.24 |
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Rasvumite |
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Mitchell R H, Ross K C, Potter E G |
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Journal of Solid State Chemistry 177 (2004) 1867-1872 |
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Crystal structures of CsFe2S3 and RbFe2S3: Synthetic analogs of rasvumite KFe2S3 |
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Locality: synthetic |
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9.0415 11.0298 5.41771 90 90 90 Cmcm |
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atom x y z Biso |
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K .5 .1744 .25 1.58 |
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Fe .3488 .5 0 .39 |
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S1 .5 .6159 .25 .62 |
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S2 .2155 .3852 .25 .62 |
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Pautovite |
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Mitchell R H, Ross K C, Potter E G |
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Journal of Solid State Chemistry 177 (2004) 1867-1872 |
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Crystal structures of CsFe2S3 and RbFe2S3: Synthetic analogs of rasvumite KFe2S3 |
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Locality: synthetic |
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9.4144 11.4632 5.4691 90 90 90 Cmcm |
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atom x y z occ Biso |
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Cs .5 .1674 .25 .5 1.11 |
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Rb .5 .1674 .25 .5 1.11 |
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Fe .3563 .5 0 1.63 |
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S1 .5 .6190 .25 1.40 |
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S2 .2234 .3892 .25 1.40 |
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Rasvumite |
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Mitchell R H, Ross K C, Potter E G |
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Journal of Solid State Chemistry 177 (2004) 1867-1872 |
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Crystal structures of CsFe2S3 and RbFe2S3: Synthetic analogs of rasvumite KFe2S3 |
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Locality: synthetic |
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9.1554 11.1612 5.4382 90 90 90 Cmcm |
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atom x y z occ Biso |
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Rb .5 .1694 .25 .5 1.4 |
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K .5 .1694 .25 .5 1.4 |
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Fe .3519 .5 0 .5 |
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S1 .5 .6148 .25 1.5 |
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S2 .2210 .3870 .25 1.5 |
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Rasvumite |
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Mitchell R H, Ross K C, Potter E G |
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Journal of Solid State Chemistry 177 (2004) 1867-1872 |
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Crystal structures of CsFe2S3 and RbFe2S3: Synthetic analogs of rasvumite KFe2S3 |
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Locality: synthetic |
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9.3268 11.3693 5.4592 90 90 90 Cmcm |
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atom x y z occ Biso |
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Cs .5 .1676 .25 .5 1.4 |
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K .5 .1676 .25 .5 1.4 |
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Fe .3513 .5 0 1.0 |
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S1 .5 .6187 .25 2.5 |
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S2 .2252 .3863 .25 2.5 |
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Pautovite |
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Mitchell R H, Ross K C, Potter E G |
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Journal of Solid State Chemistry 177 (2004) 1867-1872 |
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Crystal structures of CsFe2S3 and RbFe2S3: Synthetic analogs of rasvumite KFe2S3 |
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Locality: synthetic |
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9.3268 11.3693 5.4592 90 90 90 Cmcm |
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atom x y z occ Biso |
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Cs .5 .1676 .25 .5 1.4 |
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K .5 .1676 .25 .5 1.4 |
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Fe .3513 .5 0 1.0 |
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S1 .5 .6187 .25 2.5 |
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S2 .2252 .3863 .25 2.5 |
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| Download AMC data (View Text File)
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View JMOL 3-D Structure
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