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zzy870720z(½ð±Ò+1): ллÌṩ 2011-03-15 21:51:01
zzy870720z(½ð±Ò+1): ллÌṩ 2011-03-15 21:51:01
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data for ICSD #281564 Coll Code 281564 Rec Date 2004/10/01 Mod Date 2007/04/01 Chem Name Magnesium Dicalcium Tungstate Structured Mg Ca2 (W O6) Sum Ca2 Mg1 O6 W1 ANX ABC2X6 D(calc) 5.5 Title Ca2 Mg W O6 from neutron and X-ray powder data Author(s) Yang Jae-Ho;Choo Woong-Kil;Lee Chang-Hee Reference Acta Crystallographica C (39,1983-) (2003), 59, i86-i88 Unit Cell 5.4199(1) 5.5479(1) 7.7147(2) 90. 90.092(2) 90. Vol 231.97 Z 2 Space Group P 1 21/n 1 SG Number 14 Cryst Sys monoclinic Pearson mP20 Wyckoff e4 d c R Value .0346 Red Cell P 5.419 5.547 7.714 90 90.092 90 231.974 Trans Red 1.000 0.000 0.000 / 0.000 1.000 0.000 / 0.000 0.000 1.000 Comments Neutron diffraction (powder) The structure has been assigned a PDF number (calculated powder diffraction data): 01-072-3838 Rietveld profile refinement applied Temperature factors available Structure type : Ba2LaRuO6 X-ray diffraction (powder) Atom # OX SITE x y z SOF H ITF(U) Ca 1 +2 4 e 0.0108(5) 0.0469(3) 0.2480(6) 1. 0 0.094(4) Mg 1 +2 2 c 0 0.5 0 1. 0 0.100(5) W 1 +6 2 d 0.5 0 0 1. 0 0.048(4) O 1 -2 4 e 0.2134(5) 0.8037(5) 0.0419(5) 1. 0 0.089(3) O 2 -2 4 e 0.3059(6) 0.2838(5) -.9536(5) 1. 0 0.096(3) O 3 -2 4 e 0.4155(3) 0.0252(3) -.2402(5) 1. 0 0.085(3) Std. Notes Transformation Method: Tidy REMARK Transformed from setting P 1 21/n 1.--> P 21/c TRANS -a,-b,a+c origin 1/2 0 0 Std. Cell 5.4199 5.5479 9.4211 90 125.028 90 Std. Vol. 231.97 Std. Z 2 Std. SG P121/C1 Std. Atom Atom # OX SITE x y z SOF Ca 1 +2 4 e .26280 .45310 .25200 1. Mg 1 +2 2 d .5 0 .5 1. W 1 +6 2 a 0 0 0 1. O 1 -2 4 e .32850 .19630 .04190 1. O 2 -2 4 e .24050 .71620 .04640 1. O 3 -2 4 e .15570 .02520 .24020 1. *end for ICSD #281564 |
3Â¥2011-03-15 15:26:02
ICSD ÖÐÊý¾Ý
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wy2008szy(½ð±Ò+1):лл²ÎÓë
wy2008szy(½ð±Ò+3): 2011-03-15 15:25:55
zzy870720z(½ð±Ò+1): ллÌṩ 2011-03-15 21:50:50
wy2008szy(½ð±Ò+1):лл²ÎÓë
wy2008szy(½ð±Ò+3): 2011-03-15 15:25:55
zzy870720z(½ð±Ò+1): ллÌṩ 2011-03-15 21:50:50
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*data for ICSD #155217 Coll Code 155217 Rec Date 2007/04/01 Chem Name Dicalcium Magnesium Tungstate Structured Ca2 Mg (W O6) Sum Ca2 Mg1 O6 W1 ANX ABC2X6 D(calc) 5.49 Title Crystal structure and thermal expansion behavior of Ca2 Mg W O6 Author(s) Patwe, S.J.;Achary, S.N.;Mathews, M.D.;Tyagi, A.K. Reference Materials Chemistry and Physics (2006), 98, 486-493 Unit Cell 5.42548(5) 5.55103(4) 7.72236(7) 90. 89.916(2) 90. Vol 232.57 Z 2 Space Group P 1 21/n 1 SG Number 14 Cryst Sys monoclinic Pearson mP20 Wyckoff e4 d c R Value .0293 Red Cell P 5.425 5.551 7.722 89.999 90.083 90 232.575 Trans Red -1.000 0.000 0.000 / 0.000 -1.000 0.000 / 0.000 0.000 1.000 Comments Rietveld profile refinement applied Temperature factors available Structure type : Ba2LaRuO6 X-ray diffraction (powder) Atom # OX SITE x y z SOF H ITF(U) Ca 1 +2 4 e 0.9883(10) 0.0471(4) 0.2488(3) 1. 0 0.0203(6) Mg 1 +2 2 c 0.5 0. 0.5 1. 0 0.0194(10) W 1 +6 2 d 0.5 0. 0. 1. 0 0.0155(2) O 1 -2 4 e 0.0854(13) 0.4756(13) 0.2670(9) 1. 0 0.030(3) O 2 -2 4 e 0.6936(13) 0.2809(13) 0.0487(15) 1. 0 0.029(3) O 3 -2 4 e 0.2195(13) 0.1944(13) 0.9644(17) 1. 0 0.030(3) Std. Notes Transformation Method: Tidy REMARK Transformed from setting P 1 21/n 1.--> P 21/c TRANS a,b,-a+c origin 1/2 1/2 1/2 Std. Cell 5.4255 5.5510 9.4313 90 125.034 90 Std. Vol. 232.58 Std. Z 2 Std. SG P121/C1 Std. Atom Atom # OX SITE x y z SOF Ca 1 +2 4 e .26290 .45290 .25120 1. Mg 1 +2 2 d .5 0 .5 1. W 1 +6 2 a 0 0 0 1. O 1 -2 4 e .14760 .02440 .23300 1. O 2 -2 4 e .24230 .71910 .04870 1. O 3 -2 4 e .31610 .19440 .03560 1. *end for ICSD #155217 |
2Â¥2011-03-15 15:25:17










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