cesium iron phosphate hexahydrate | 897050-72-5

• 分子结构分类: 无机化合物 - 混合金属/非金属化合物
• 英文名称: cesium iron phosphate hexahydrate
• 英文别名: cesium iron phosphate hexahydrate Cs[Fe(OH2)6]PO4, high temperature；cesium;iron(2+);phosphate;hexahydrate
• CAS: 897050-72-5
• 化学式: Cs*FeH₁₂O₆*O₄P
• 分子量: 391.815
• InChiKey: MCVTVCJLDCOSOJ-UHFFFAOYSA-K

计算性质

• 辛醇/水分配系数(LogP)：
  -10.77
• 重原子数：
  13
• 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：
  92.2
• 氢给体数：
  6
• 氢受体数：
  10

反应信息

• 作为产物：
  描述：

  磷酸 、 caesium nitrate 、 ferrous(II) sulfate heptahydrate 在 NH₃ 作用下， 以 水 为溶剂， 生成 cesium iron phosphate hexahydrate
  参考文献：
  名称：

  Spectroscopic, Magnetochemical, and Crystallographic Study of Cesium Iron Phosphate Hexahydrate:  Characterization of the Electronic Structure of the Iron(II) Hexa-aqua Cation in a Quasicubic Environment

  摘要：

  Spectroscopic, magnetochemical, and crystallographic data are presented for CsFe(H2O)(6)PO4, a member of a little-known isomorphous series of salts that facilitates the study of hexa-aqua ions in a quasicubic environment. Above 120 K, the deviations from cubic symmetry are minimal, as shown by the first example of an iron(II) Mossbauer spectrum that exhibits no measurable quadrupole splitting. Two crystallographically distinct [Fe(OH2)(6)](2+) complexes are identified from inelastic neutron-scattering (INS) experiments conducted between 2 and 15 K. The data are modeled with the ligand-field Hamiltonian, (H) over cap = lambda(L) over cap(S) over cap + beta B(k (L) over cap +2 (S) over cap)+Delta(tet){(L) over cap (2)(z)-(1/3)L(L+1)} + Delta(rhom) {(L) over cap (2)(x)-(L) over cap (2)(y)}, operating in the ground-term T-5(2g) (O-h) basis. An excellent reproduction of INS, Mossbauer, HF-EPR, and magnetochemical data are obtained in the 2 and 15 K temperature regimes with the following parameters: I) - 80 cm(-1); k = 0.8; site A Delta(tet) = 183 cm(-1), Delta(rhom) = 19 cm(-1); site B Delta(tet) = 181 cm(-1), Delta(rhom) = 12 cm(-1). The corresponding zero-field-splitting (ZFS) parameters of the conventional S = 2 spin Hamiltonian are as follows: site A D = 12.02 cm(-1), E = 2.123 cm(-1); site B D = 12.15 cm(-1), E = 1.37 cm(-1). A theoretical analysis of the variation of the energies of the low-lying states with respect to displacements along selected normal coordinates of the [Fe(OH2)(6)](2+), shows the zero-field splitting to be extremely sensitive to small structural perturbations of the complex. The expressions derived are discussed in the context of spin-Hamiltonian parameters reported for the [Fe(OH2)(6)](2+) cation in different crystalline environments.

  DOI：

  10.1021/ic0601889