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jinger2265木虫 (小有名气)
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[交流]
【求助】知道化学式，在什么地方可以查到晶体结构已有1人参与
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请教钠钙硅酸盐Na6Ca3Si6O18的晶体结构? 哪里又能查到这些晶体结构图呢?我在Jade软件里只找出样品的晶相，怎么知道是什么结构 |
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zbdfwq5777
木虫之王 (文学泰斗)
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wsht212(金币+1):谢谢交流 2010-04-19 19:57
wsht212(金币+1):谢谢交流 2010-04-19 19:57
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*data for ICSD #60502 Coll Code 60502 Rec Date 1986/12/03 Mod Date 1997/11/10 Chem Name Hexasodium Tricalcium Cyclohexasilicate Structured Na6 Ca3 Si6 O18 Sum Ca3 Na6 O18 Si6 ANX AB6C8X18 Min Name Combeite high D(calc) 2.83 Title Structure of Na2 Ca Si2 O6 Author(s) Ohsato, H.;Maki, I.;Takeuchi, Y. Reference Acta Crystallographica C (39,1983-) (1985), 41, 1575-1577 Unit Cell 10.500(2) 10.500(2) 13.184(1) 90. 90. 120. Vol 1258.8 Z 3 Space Group R -3 m H SG Number 166 Cryst Sys trigonal/rhombohedral Pearson hR33 Wyckoff i h3 e d c a R Value .042 Red Cell RH 7.487 7.487 7.487 89.041 89.041 89.041 419.6 Trans Red 0.333 -0.333 -0.333 / -0.667 -0.333 -0.333 / 0.333 0.667 -0.333 Comments Total SOF on at least one site differs from unity (SOF < 0.997 resp. SOF > 1.003) Compound with mineral name: Combeite high The structure has been assigned a PDF number (calculated powder diffraction data): 01-077-2189 The structure has been assigned a PDF number (experimental powder diffraction data): 25-800 Temperature in Kelvin: 293 X-ray diffraction from single crystal Difference between the formula calculated from the PARM record and the FORM record tolerable. Atom # OX SITE x y z SOF H O 1 -2 36 i 0.2533(6) 0.0131(6) 0.5147(3) 0.5 0 O 2 -2 18 h 0.1161(1) -.1161(1) 0.6734(2) 1. 0 O 3 -2 18 h 0.2373(1) -.2373(1) 0.5510(2) 1. 0 Si 1 +4 18 h 0.1502(1) -.1502(1) 0.5636(1) 1. 0 Na 1 +1 6 c 0 0 0.2485(1) 0.705 0 Na 2 +1 9 e 0.5 0 0 0.972 0 Na 3 +1 9 d 0.5 0 0.5 0.501 0 Ca 1 +2 6 c 0 0 0.2485(1) 0.295 0 Ca 2 +2 9 d 0.5 0 0.5 0.499 0 Ca 3 +2 3 a 0 0 0 1. 0 Lbl Type Beta11 Beta22 Beta33 Beta12 Beta13 Beta23 O1 O2- 0.01408(63) 0.00249(43) 0.00215(23) 0.00085(40) -.00072(27) 0.00129(23) O2 O2- 0.01520(42) 0.01520(42) 0.00081(7) 0.01348(44) 0.00019(5) -.00019(5) O3 O2- 0.01427(41) 0.01427(41) 0.00150(9) 0.01311(43) 0.00008(5) -.00008(5) Si1 Si4+ 0.00180(4) 0.00180(4) 0.00068(2) 0.00071(4) -.00008(1) 0.00008(1) Na1 Na1+ 0.00322(11) 0.00322(11) 0.00145(7) 0.00161(6) 0 0 Na2 Na1+ 0.00873(24) 0.01300(44) 0.00194(10) 0.00650(22) 0.00120(8) 0.00239(16) Na3 Na1+ 0.00432(31) 0.00557(13) 0.00123(15) 0.00279(6) -.00047(3) -.00094(5) Ca1 Ca2+ 0.00322(11) 0.00322(11) 0.00145(7) 0.00161(6) 0 0 Ca2 Ca2+ 0.00432(31) 0.00557(13) 0.00123(15) 0.00279(6) -.00047(3) -.00094(5) Ca3 Ca2+ 0.00289(6) 0.00289(6) 0.00074(4) 0.00144(3) 0 0 *end for ICSD #60502 |
2楼2010-04-19 12:39:52
zbdfwq5777
木虫之王 (文学泰斗)
至尊山羊
- CMEI: 3
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3楼2010-04-19 12:41:49