| 136952-83-5

• CAS: 136952-83-5
• 化学式: .2⁽²⁾H₂O*Al₆H₂Na₈O₂₆Si₆
• 分子量: 974.304
• InChiKey: RKVNUIQRWAOJDC-ZSJDYOACSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -24.98
• 重原子数：
  25.0
• 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：
  220.5
• 氢给体数：
  0.0
• 氢受体数：
  0.0

反应信息

• 作为产物：
  描述：

  sodium hydroxide 、 kaolinite 以 水 为溶剂， 生成
  参考文献：
  名称：

  Orientational disorder of the hydrogen dihydroxide anion, (O2H3-) in sodium hydroxosodalite dihydrate (Na8[Al6Si6O24](OH)2.cntdot.2H2O): single-crystal x-ray and powder neutron diffraction and MAS NMR and FT IR spectroscopy

  摘要：

  The crystal structure of sodium hydroxosodalite dihydrate, Na8[Al6Si6O24](OH)2.2H2O, is cubic at 173 K with space group P43nBAR (Z = 1) and the cell constants a = 8.875 (2) angstrom (X-ray), a = 8.87 (5) angstrom (neutron, nondeuterated form), and a = 8.86 (5) angstrom (neutron, deuterated form). The 1:1 aluminosilicate framework is a strictly alternating arrangement of corner-sharing AlO4 and SiO4 tetrahedra. Each [4(6)6(8)] polyhedral cage is occupied by four Na cations, located close to oxygen atoms of six-membered rings of the framework, and, near the center, by a 6-fold or 12-fold orientationally disordered hydrogen dihydroxide anion, O2H3-, of point symmetry 2 (C2) with a very strong central hydrogen bond O...H...O with O...O distances at 2.36 (4) angstrom (nondeuterated powder sample) and 2.28 (4) angstrom (deuterated powder sample). The hydrogen atom in the central hydrogen bond is probably (dynamically) disordered between two positions near the 2-fold axis, i.e. the anion is probably of the type [HO...(H,H)...OH]-. No hydrogen bonding exists between the terminal OH groups of the anion and framework oxygen atoms. The structure model is in line with the H-1 MAS NMR spectrum with chemical shifts at 16.3 ppm (central hydrogen atom) and -0.1 ppm (terminal hydrogen atoms) and the mid IR spectra of the nondeuterated and deuterated forms. The structural formula [Na4(O2H3)]2[Al6Si6O24] is suggested for hydroxosodalite dihydrate. Reversible structural-phase transitions were verified by DSC measurements which showed two heat effects at 150 +/- 1 K and 154 +/- 1 K for nondeuterated, but only one heat effect at 150 +/- 1 K for deuterated samples. Structure chemical considerations suggest that a recently published orthorhombic crystal structure for the low-temperature phase may be incorrect.

  DOI：

  10.1021/j100180a073