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[求助]
拓?fù)浞治銮笾簝蓚結(jié)構(gòu)用diamond簡化后 topas一個給出拓?fù)浞,另一個不能給出 已有1人參與
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RT 有兩個結(jié)構(gòu)用diamond簡化了,選取了兩個4鏈接的節(jié)點,圖形較為簡單(注:節(jié)點顯示的元素是任意選取的,沒有含義) 用topas 40計算后 (1)B-Na2B8O13-的符號是{3^24;4^36;5^6},由于是剛學(xué),符號是什么意思呢? (2)另一個b-AgBO1111中可能是有鏈的存在,出不了符號,顯示提示如下,這樣的是不能獲得拓?fù)浞枂幔?br /> Structure consists of chains [ 0 1 0] with Zn Structure consists of 3D framework with ZnB There are 2 interpenetrating nets FISE: Full interpenetration symmetry elements --------------------------------------------- 1: -1 --------------------------------------------- PIC: [0,1,0][1,0,0][0,0,1] (PICVR=1) Zt=1; Zn=2 Class IIa Z=2 Elapsed time: 2.22 sec. 謝謝 |
木蟲 (正式寫手)
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(1) The local topology of a vertex in a net is sometimes characterized by a point symbol or a vertex symbol. The point symbol, introduced by Wells,4 gives information about the shortest cycles at each angle of a vertex. The point symbol is of the form Aa .Bb ... and signifies that there are a angles at which the shortest cycle is an A-cycle, b angles at which the shortest cycle is a B-cycle, etc. By convention A < B < ... and a + b + ... = z(z 1)/2, where z is the coordination number of the vertex and z(z 1)/2 is the number of angles at that vertex. Point symbols for nets are conveniently obtained from TOPOS. 具體可以查看topos的幫助文件http://www.crystallography.fr/ma ... ical_manual_103.pdf Yaghi的文獻(xiàn)講得也很詳細(xì) Journal of Solid State Chemistry 178 (2005) 2533–2554 Chem. Rev. 2012, 112, 675–702 (2)你既有二維層,又有三維網(wǎng)絡(luò),建議分開討論 |
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