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mxhuster金蟲 (小有名氣)
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[求助]
crystalmaker做鈣鈦礦結(jié)構(gòu)(單斜 46-0001的Bi0.5Na0.5TiO3)
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各位大神,小弟昨天剛接觸crystalmaker,覺得是個(gè)不錯(cuò)的軟件,想用這個(gè)軟件做一下我的單斜結(jié)構(gòu)的PDF卡片為46-0001的Bi0.5Na0.5TiO3晶體,能否告知具體的步驟! 感謝。。。。。!感謝。。。。! |
軟件學(xué)習(xí)與論文寫作 |
版主 (職業(yè)作家)
版主 (職業(yè)作家)
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軟件有教程,網(wǎng)上還有中文的。知道原子坐標(biāo)就可以繪制。 *data for ICSD #280381 Coll Code 280381 Rec Date 2002/04/01 Mod Date 2009/02/01 Chem Name Sodium Bismuth Titanate (0.5/0.5/1) Structured (Na0.5 Bi0.5) (Ti O3) Sum Bi0.5 Na0.5 O3 Ti1 ANX ABX3 D(calc) 5.91 Title The tetragonal phase of Na0.5 Bi0.5 Ti O3 - A new variant of the perovskite structure. Author(s) Jones, G.O.;Thomas, P.A. Reference Acta Crystallographica B (39,1983-) (2000), 56, 426-430 Unit Cell 5.5191(1) 5.5191(1) 3.9085(5) 90. 90. 90. Vol 119.05 Z 2 Space Group P 4 b m SG Number 100 Cryst Sys tetragonal Pearson tP10 Wyckoff c b a2 R Value .0501 Red Cell P 3.908 5.519 5.519 90 90 90 119.055 Trans Red 0.000 0.000 1.000 / 1.000 0.000 0.000 / 0.000 1.000 0.000 Comments AE (X= Na, Bi): X: O12; Ti: O6; O1,2: X4 Ti2; aristotype is CaTiO3 Neutron diffraction (powder) The structure has been assigned a PDF number (calculated powder diffraction data): 01-070-4760 Rietveld profile refinement applied Structure type prototype : NaBi(TO3)3 Temperature in Kelvin: 698 Structure type : NaBi(TO3)3 Atom # OX SITE x y z SOF H Na 1 +1 2 b 0 0.5 0.523(4) 0.5 0 Bi 1 +3 2 b 0 0.5 0.523(4) 0.5 0 Ti 1 +4 2 a 0 0 0 1. 0 O 1 -2 2 a 0 0 0.515(4) 1. 0 O 2 -2 4 c 0.270(3) 0.230(3) 0.026(4) 1. 0 Lbl Type U11 U22 U33 U12 U13 U23 Na1 Na1+ 0.048(5) 0.048(5) 0.058(5) -.004(2) 0 0 Bi1 Bi3+ 0.076(4) 0.076(4) 0.064(8) -.003(2) 0 0 Ti1 Ti4+ 0.021(2) 0.021(2) 0.006(4) 0 0 0 O1 O2- 0.068(2) 0.068(2) 0.008(2) 0 0 0 O2 O2- 0.026(1) 0.026(1) 0.061(2) -.012(2) 0.009(4) -.009(4) *end for ICSD #280381 |
金蟲 (小有名氣)
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