| 51537-99-6

• 分子结构分类: 无机化合物
• CAS: 51537-99-6；67270-27-3
• 化学式: F₆Nb*H₃O
• 分子量: 225.92
• InChiKey: YIEUUSZAHUXCQY-UHFFFAOYSA-I

计算性质

• 辛醇/水分配系数(LogP)：
  1.6
• 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：
  33.0
• 氢给体数：
  0.0
• 氢受体数：
  0.0

反应信息

• 作为产物：
  描述：

  silica gel 、 氟化铌(V) 、 氢氟酸 以95 %的产率得到
  参考文献：
  名称：

  Synthesis, Characterization, and Polymorphism of [H3O][NbF6]: A Polar and Possibly Ferroelectric Oxonium Salt

  摘要：

  [H3O][NbF6] was obtained from the controlled hydrolysis of NbF5 in anhydrous liquid HF. It adopts a polar, orthorhombic crystal structure with space group Iba2 (no. 45, oI88) at room temperature. A first‐order phase transition at 137 K leads to a cubic non‐centrosymmetric polymorph in space group I213 (no. 199, cI88). This low‐temperature modification results from a distinct rotation of the [H3O]+ cations canceling their polar orientation in the room temperature phase. Quantum‐chemical calculations estimate a rotational barrier between 5.8 to 6.4 kJ/mol. At a temperature of 363 K, the compound adopts a centrosymmetric, cubic crystal structure in space group Pm m (no. 221, cP11) that shows rotational disorder of cations and anions. The transition from the polar phase at room temperature to the centrosymmetric phase at high temperature not only reveals the plastic nature of the high‐temperature structure but also hints at potential ferroelectric properties, underscoring the multifaceted behavior of [H3O][NbF6] across different temperature regimes.

  DOI：

  10.1002/ejic.202400015

文献信息

• Hydrolysis reactions of transition metal fluorides in liquid hydrogen fluoride: Oxonium salts with Nb, Ta and W
  作者：H. Selig、W.A. Sunder、F.C. Schilling、W.E. Falconer

  DOI：10.1016/s0022-1139(00)81621-8

  日期：1978.6

  The hydrolysis reactions of the hexafluorides of molybdenum and tungsten, the pentafluorides of niobium and tantalum and the tetrafluorides of zirconium and hafnium have been studied in liquid hydrogen fluoride. The following new compounds have been isolated and characterized: H3O+WOF-5, H3O+NbF-6 and H3O+TaF-6. Hydrolysis of MoF6 leads to MoOF4, but in HF solution there is evidence for the existence

  研究了液态氟化氢中钼和钨的六氟化物，铌和钽的五氟化物以及锆和ha的四氟化物的水解反应。已分离并表征了以下新化合物：H 3 O + WOF - 5，H 3 O + NbF - 6和H 3 O + TaF - 6。水解的财政部6个通向MOOF 4，但在HF溶液中存在用于存在证据的MOOF - 5离子。
• Crystal structures of phases observed in [H3O]+/M2+/[SbF6]− system (M=Mg, Cr, Mn, Fe, Co, Ni, Cu, Zn, Pd, Cd)
  作者：Zoran Mazej、Evgeny Goreshnik

  DOI：10.1016/j.jfluchem.2016.11.021

  日期：2017.1

  the MO (M = Be, Mg, Ca, Sr, Ti, V, Nb, Mn, Ni, Cu, Pd, Zn, Hg, Sn, Pb) and SbF5 in liquid aHF were investigated. Reactions with the MO (M = Mg, Ni, Cu and Zn) yielded H3OM(SbF6)3 compounds. Both BeO and PdO didn’t show any sign of reactivity meanwhile MO (M = V, Nb, Ti) gave products with M in oxidation state higher than two. The rest of the MO (M = Ca, Sr, Mn, Hg, Sn, Pb) formed mixtures of M(SbF6)2

  研究了液态aHF中MO（M = Be，Mg，Ca，Sr，Ti，V，Nb，Mn，Ni，Cu，Pd，Zn，Hg，Sn，Pb）和SbF 5之间的反应。与MO（M = Mg，Ni，Cu和Zn）反应生成H 3 OM（SbF 6）3化合物。BeO和PdO均未显示任何反应性，而MO（M = V，Nb，Ti）生成的M的氧化态高于2。其余的MO（M = Ca，Sr，Mn，Hg，Sn，Pb）形成M（SbF 6）2，H 3 OSbF 6和/或H 3 OSb 2 F 11的混合物。H 3 OSbF 6与M（SbF 6之间的反应）2（M = Fe，Co，Ni）也给出了H 3 OM（SbF 6）3化合物，与此同时尝试了H 3 OSbF 6和M（SbF 6）2（M = Ca，Mn，Pd，Ag，Cd ，Sn）以制备[H 3 O] + / M 2+ / [SbF 6 ] -盐。但是，H 3 OSbF 6和M（SbF 6）2（M
• Gmelin Handbuch der Anorganischen Chemie, Gmelin Handbook: F: SVol.3, 2.1.13.8.5, page 296 - 298
  作者：

  DOI：——

  日期：——