barium aluminide

• 分子结构分类: 无机化合物 - 混合金属/非金属化合物 - 各种混合金属/非金属
• 英文名称: barium aluminide
• 化学式: Al₅Ba₃
• 分子量: 546.898
• InChiKey: NAVVPKRBIBTWHF-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -8.67
• 重原子数：
  8.0
• 可旋转键数：
  0.0
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  0.0
• 氢给体数：
  0.0
• 氢受体数：
  0.0

反应信息

• 作为产物：
  描述：

  barium 、 氢化铝 以 neat (no solvent) 为溶剂， 生成 barium aluminide
  参考文献：
  名称：

  Fornasini, Maria L., Acta Crystallographica, Section C: Crystal Structure Communications, 1988, vol. 44, p. 1355 - 1357

  摘要：

  DOI：

文献信息

• Fornasini, Maria L., Acta Crystallographica, Section C: Crystal Structure Communications, 1988, vol. 44, p. 1355 - 1357
  作者：Fornasini, Maria L.

  DOI：——

  日期：——
• Barium aluminides
  作者：Michael Jehle、Harald Scherer、Marco Wendorff、Caroline Röhr

  DOI：10.1016/j.jssc.2009.02.005

  日期：2009.5

  Three aluminides of the series BaxAl5 (x = 3,3.5,4) were synthesized from stoichiometric ratios of the elements in Ta crucibles. The crystal structure of the new compound Ba7Al10 was determined using single crystal X-ray data (space group R (3) over barm, a = 604.23(9), c = 4879.0(12) pm, Z = 3, R1 = 0.0325). The compound exhibits Al Kagome (3.6.3.6.) nets in which half of the triangles form the basis of trigonal bipyramids Al-5. The apical Al are thus three-bonded assuming a charge of -2 (Al-27-NMR chemical shift 5 = 660 pm), whereas the Al atoms of the basal triangle (i.e. of the Kagome net) are four-bonded and thus of formal charge -1 (delta = 490 ppm). The total charge of the anion is thus exactly compensated by the Ba cations, i.e. the compound can be interpreted as an electron precise Zintl phase, exhibiting a distinct pseudo-band gap at the Fermi level of the calculated tDOS. According to the total formula, the structure displays a combination the stacking sequences of Ba3Al5 and Ba4Al5, the structures of which have been redetermined with current methods (both hexagonal with space group P6(3)/mmc; Ba3Al5: a = 606.55(7), c = 1461.8(2) pm, Z = 2, R1 = 0.0239; Ba4Al5: a = 609.21(7), c = 1775.8(3) pm, Z = 2, R1 = 0.0300). These three compounds with slightly different electron Counts but similar polyanions allow to compare the bond lengths, the electronic structures and the overall bonding Situation in dependence of positive or negative deviation of the electron Count in relation to the novel formally electron precise Zintl Compound Ba7Al10. (C) 2008 Elsevier Inc. All rights reserved.