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wenjun_ustc金蟲(chóng) (正式寫(xiě)手)
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[求助]
求冰晶石體系Cs2NaYCl6和Cs2NaYF6的cif文件
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| 求氯和氟冰晶石體系Cs2NaYCl6和Cs2NaYF6的cif文件,謝謝。 |
版主 (文壇精英)
| 兩個(gè)晶體數(shù)據(jù)的cif如下: |

版主 (文壇精英)
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*data for ICSD #245353 Coll Code 245353 Rec Date 2008/02/01 Chem Name Dicesium Sodium Yttrium Hexachloride Structured Cs2 Na Y Cl6 Sum Cl6 Cs2 Na1 Y1 ANX ABC2X6 D(calc) 3.18 Title A detailed study of the variation in lattice parameter and structure with temperature and dilution in yttrium-substituted holmium hexachloro-elpasolite Cs2 Na Y(x) Ho(1-x) Cl6 Author(s) Sabry-Grant, R.;Vickers, M.;Cockcroft, J.K. Reference Zeitschrift fuer Kristallographie (149,1979-) (2007), 222(7), 356-364 Unit Cell 10.7275(2) 10.7275(2) 10.7275(2) 90. 90. 90. Vol 1234.51 Z 4 Space Group F m -3 m SG Number 225 Cryst Sys cubic Pearson cF40 Wyckoff e c b a R Value .049 Red Cell F 7.585 7.585 7.585 60 60 60 308.628 Trans Red 0.500 0.500 0.000 / 0.000 0.500 0.500 / 0.500 0.000 0.500 Comments Rietveld profile refinement applied Temperature in Kelvin: 294 Structure type : K2NaAlF6 X-ray diffraction (powder) At least one temperature factor missing in the paper. Atom # OX SITE x y z SOF H Cs 1 +1 8 c 0.25 0.25 0.25 1. 0 Na 1 +1 4 b 0.5 0.5 0.5 1. 0 Y 1 +3 4 a 0 0 0 1. 0 Cl 1 -1 24 e 0.2442(5) 0 0 1. 0 Std. Notes Transformation Method: Tidy Std. Cell 10.7275 10.7275 10.7275 90 90 90 Std. Vol. 1234.51 Std. Z 4 Std. SG FM3-M Std. Atom Atom # OX SITE x y z SOF Cs 1 +1 8 c .25 .25 .25 1. Na 1 +1 4 b .5 .5 .5 1. Y 1 +3 4 a 0 0 0 1. Cl 1 -1 24 e .24420 0 0 1. *end for ICSD #245353 |

版主 (文壇精英)
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*data for ICSD #25368 Coll Code 25368 Rec Date 1986/10/02 Chem Name Dicesium Sodium Yttrium Hexafluoride Structured Cs2 Na Y F6 Sum Cs2 F6 Na1 Y1 ANX ABC2X6 D(calc) 4.37 Title Fluorures triples de structure Perovskite, de sodium-potassium- rubidium ou cesium, de calcium et d'yttrium- lanthane ou gallium. Substitutions diverses entre ces elements. Author(s) Vedrine, A.;Besse, J.P.;Baud, G.;Capestan, M. Reference Revue de Chimie Minerale (1970), 7, 593-610 Unit Cell 9.075(2) 9.075(2) 9.075(2) 90. 90. 90. Vol 747.38 Z 4 Space Group F m -3 m SG Number 225 Cryst Sys cubic Pearson cF40 Wyckoff e c b a R Value .12 Red Cell F 6.416 6.416 6.416 60 60 60 186.844 Trans Red 0.500 0.500 0.000 / 0.000 0.500 0.500 / 0.500 0.000 0.500 Comments The structure has been assigned a PDF number (calculated powder diffraction data): 01-074-0043 Structure type : K2NaAlF6 X-ray diffraction (powder) At least one temperature factor missing in the paper. Atom # OX SITE x y z SOF H Cs 1 +1 8 c 0.25 0.25 0.25 1. 0 Na 1 +1 4 b 0.5 0.5 0.5 1. 0 Y 1 +3 4 a 0 0 0 1. 0 F 1 -1 24 e 0.25 0 0 1. 0 Std. Notes Transformation Method: Tidy Multiple transformations possible, first one selected Std. Cell 9.0750 9.0750 9.0750 90 90 90 Std. Vol. 747.38 Std. Z 4 Std. SG FM3-M Std. Atom Atom # OX SITE x y z SOF Cs 1 +1 8 c .25 .25 .25 1. Na 1 +1 4 b .5 .5 .5 1. Y 1 +3 4 a 0 0 0 1. F 1 -1 24 e .25000 0 0 1. *end for ICSD #25368 |

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