Barium(2+);zirconium(4+);hexafluoride | 56082-13-4

• 英文名称: Barium(2+);zirconium(4+);hexafluoride
• CAS: 56082-13-4
• 化学式: Ba*F₆Zr
• 分子量: 342.544
• InChiKey: CFULPUUGWYLLOY-UHFFFAOYSA-H

计算性质

• 辛醇/水分配系数(LogP)：
  -4.69
• 重原子数：
  8
• 可旋转键数：
  0
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  0
• 氢给体数：
  0
• 氢受体数：
  6

反应信息

• 作为产物：
  描述：

  barium fluoride 、 氟化锆 在 HfF₄ 、 N₂ 、 SF₆ 作用下， 生成 Barium(2+);zirconium(4+);hexafluoride
  参考文献：
  名称：

  相的局部表征和相变

  摘要：

  超精细四极杆相互作用在室温至范围内确定。超精细参数的热行为研究确定了从 到 的扩展相变以及扭曲的低温相的存在。

  DOI：

  10.1088/0953-8984/10/13/008

文献信息

• Synthesis, X-ray single crystal structure determination, and dehydration study of BaZr2F10 · 2H2O by X-ray powder thermodiffractometry
  作者：Y. Gao、J. Guery、A. Le Bail、C. Jacoboni

  DOI：10.1016/0022-4596(92)90065-4

  日期：1992.5

  bipolyhedra formed by edge-sharing of two [ZrF8]4− trigonal dodecahedra; between each [Zr2F10]2− layer, Ba atoms and H2O molecules ensure the cohesion of the structure. The dehydration process has been studied by TGA and X-ray thermodiffractometry; at 130°C the first H2O molecule reversibly leaves without damaging the crystal structure which becomes isotypic to that of TlZrF5; above 150°C the second H2O molecule

  的BaZr单晶2 ˚F 10 ·2H 2从的BaF制备Ò 2 ZrF 4分的混合物在HCl水溶液。晶体结构已在正交Pnam空间群中求解：a = 7.8974（3）Å，b = 7.9076（3）Å，c = 14.7227（4）Å，R F = 0.017，R I = 0.023表观空间群为P 4 2 2 1 2的晶体。二维结构是由[Zr 2 F 14（001）平面中的无限角共享而建立的通过两个[ZrF 8 ] 4-三角十二面体的边缘共享而形成的] 6-双多面体；在每个[Zr 2 F 10 ] 2-层之间，Ba原子和H 2 O分子可确保结构的内聚。通过TGA和X射线热衍射法研究了脱水过程。在130°C时，第一个H 2 O分子可逆地离开，而不会破坏与TlZrF 5同型的晶体结构。高于150°C，第二个H 2 O分子连续离开温度达到210°C，在此晶体结构崩溃。
• Pressure‐induced crystalline‐to‐noncrystalline transformations of barium fluorozirconates: A probe of the medium range order of noncrystalline solids
  作者：G. C. Serghiou、W. S. Hammack

  DOI：10.1063/1.461692

  日期：1991.10

  The reversible pressure-induced transformation of crystalline barium fluorozirconates to noncrystalline solids is reported. The transformation is observed by in situ high pressure Raman spectroscopy. Since the reported crystal-to-noncrystalline transformations occur reversibly, the medium range order (MRO) of the noncrystalline solid formed can be determined; there are very few experimental methods for determining the MRO of amorphous materials. Specifically, it is reported that crystalline β-BaZr2F10 becomes noncrystalline at 35–45 kb, α-BaZrF6 at 65–75 kb, and β-BaZrF6 at 100–120 kb. The medium range order for the noncrystalline phases formed at high pressures is as follows: those formed from β-BaZrF6 crystals consist of kinked chains of zirconium fluoride; noncrystalline materials formed from crystals of α-BaZrF6 contain chains which are connected in many directions forming a ‘‘net’’ of zirconium fluoride polyhedra; and crystals of β-BaZr2F10 form a solid composed of distorted layers of zirconium fluoride polyhedra. More succinctly, the high pressure noncrystalline phase of β-BaZrF6 is one dimensional, of α-BaZrF6 is somewhat three dimensional, and the solid formed from β-BaZr2F10 is fully two dimensional. This is the first report of a crystalline-to-noncrystalline transformation for a material which can be formed at ambient pressure as both a crystalline solid and as a melt-quenched glass. The relationship between the pressure-induced noncrystalline phases and their ambient pressure melt-quenched analogues is discussed.
• Epov, D. G.; Krysenko, G. F.; Mel'nichenko, E. I., Russian Journal of Inorganic Chemistry, <hi>1988</hi>, vol. 33, p. 1692 - 1693
  作者：Epov, D. G.、Krysenko, G. F.、Mel'nichenko, E. I.

  DOI：——

  日期：——