NaCaAlF6, α | 39818-95-6

• 分子结构分类: 无机化合物 - 混合金属/非金属化合物 - 后过渡金属盐
• 英文名称: NaCaAlF6, α
• 英文别名: calcium;sodium;hexafluoroaluminum(3-)
• CAS: 39818-95-6
• 化学式: AlF₆*Ca*Na
• 分子量: 204.04
• InChiKey: DRMBCTFVGGVDBD-UHFFFAOYSA-H

计算性质

• 辛醇/水分配系数(LogP)：
  None
• 重原子数：
  None
• 可旋转键数：
  None
• 环数：
  None
• sp3杂化的碳原子比例：
  None
• 拓扑面积：
  None
• 氢给体数：
  None
• 氢受体数：
  None

反应信息

• 作为反应物：
  描述：

  NaCaAlF6, α 以 neat (no solvent, solid phase) 为溶剂， 生成 calcium fluoride 、 cryolite 、
  参考文献：
  名称：

  Thermal transformation of quaternary compounds in NaF–CaF2–AlF3 system

  摘要：

  Details of quaternary compounds formation in the system NaF-CaF2-AlF3 are specified. To achieve this aim, the samples of phases NaCaAlF6 and Na2Ca3Al2F14 have been obtained by high-temperature solid-phase synthesis. Their thermal behavior when heated up to 800 degrees C has been studied using the methods of high-temperature X-ray diffraction (XRD) and thermal analysis (TA). The system under consideration can be regarded as a quasibinary section CaF2-NaAlF4, where at T = 745-750 degrees C invariant equilibrium is implemented with the phases CaF2-NaCaAlF6-Na2Ca3Al2F14-(liquid melt)-(NaAlF4). The peculiarity of the equilibrium is NaAlF4 metastability at normal pressure. Below the equilibrium temperature the quaternary phase Na2Ca3Al2F14 is stable and NaCaAlF6 above this temperature. The phase NaCaAlF6 fixed by rapid quenching from high temperatures and when heated up to 640 degrees C decomposes, yielding Na2Ca3Al2F14. Further heating in vacuum at temperature up to 740 degrees C results in decomposition of Na2Ca3Al2F14 into CaF2 and Na3AlF6. The expected reverse transformation of Na2Ca3Al2F14 into NaCaAlF6 has not been observed under experimental conditions. Transformations in bulk samples reveal direct and reverse transformation of quaternary phases.Synopsis: Thermal transformation of the quaternary compounds in system (NaF-CaF2-AlF3) was investigated using high-temperature X-ray diffraction (XRD) and thermal analysis (TA). In the system the invariant equilibrium is implemented with the phases CaF2-NaCaAlF6-Na2Ca3Al2F14-(liquid melt)-(NaAlF4) at T = 745-750 degrees C. (C) 2009 Elsevier Inc. All rights reserved.

  DOI：

  10.1016/j.jssc.2009.05.043
• 作为产物：
  描述：

  以 neat (no solvent) 为溶剂， 生成 calcium fluoride 、 NaCaAlF6, α
  参考文献：
  名称：

  Na 2 Ca 3 Al 2 F 14：具有“独立的F- ”结构的新示例-一种比较不同分子式的氟化物和氧化物的新方法

  摘要：

  Na 2 Ca 3 Al 2 F 14为立方晶（空间群l 2 1 3），其a = 10.257（1）Å，Z = 4。绝对构型由1412个X射线独立反射确定（R = 0.024）和R w = 0.019）。该结构包含孤立的[AlF 6 [3-八面体和一个独立的氟离子F 3，它们连接到三个Ca 2+和一个Na +离子。四面体[FCa 3 Na] 6+，由Ca 2+连接离子，建立一个三维网络，在其中插入八面体[AlF 6 ] 3-。尽管对氟化物和相应的氧化物采用不同的化学配方，但仍对包含“独立”氟离子和分离的[ M F 6 ]八面体的化合物进行了结构分析，从而可与氧化物结构进行比较。

  DOI：

  10.1016/0022-4596(88)90239-3

文献信息

• Structure of α-NaCaAlF6 determined ab initio from conventional powder diffraction data
  作者：A. Le Bail、A. Hemon-Ribaud、G. Courbion

  DOI：10.1016/s0992-4361(98)80007-6

  日期：1998.3

  alpha-NaCaAlF6 is prepared by solid state reaction as poor quality crystals. The structure is determined ab initio from conventional X-ray powder data. The cell is monoclinic, space group P2(1)/c, Z = 8, with a = 8.7423(3) Angstrom, b = 5.1927(2) Angstrom, c = 20.3514(9) Angstrom, and beta = 91.499(2)degrees The final Rietveld refinement leads to Rp = 10.6 % and R-B = 5.2 %. The structure is built up from isolated AlF6 octahedra, interconnected by CaF7 polyhedra sandwiched between layers of NaF8 and NaF7 polyhedra extending in the be plane.
• Na2Ca3Al2F14: A new example of a structure with “independent F−”—A new method of comparison between fluorides and oxides of different formula
  作者：G. Courbion、G. Ferey

  DOI：10.1016/0022-4596(88)90239-3

  日期：1988.10

  cubic (space group l213) with a = 10.257(1) Å and Z =4. The absolute configuration was determined from 1412 X-ray independent reflections (R = 0.024) and Rw = 0.019). The structure contains isolated [AlF6[3− octahedra and an independent fluoride ion, F3, linked to three Ca2+ and one Na+ ions. The tetrahedra [FCa3Na]6+, linked by Ca2+ ions, build up a three-dimensional network in which the octahedral

  Na 2 Ca 3 Al 2 F 14为立方晶（空间群l 2 1 3），其a = 10.257（1）Å，Z = 4。绝对构型由1412个X射线独立反射确定（R = 0.024）和R w = 0.019）。该结构包含孤立的[AlF 6 [3-八面体和一个独立的氟离子F 3，它们连接到三个Ca 2+和一个Na +离子。四面体[FCa 3 Na] 6+，由Ca 2+连接离子，建立一个三维网络，在其中插入八面体[AlF 6 ] 3-。尽管对氟化物和相应的氧化物采用不同的化学配方，但仍对包含“独立”氟离子和分离的[ M F 6 ]八面体的化合物进行了结构分析，从而可与氧化物结构进行比较。
• Thermal transformation of quaternary compounds in NaF–CaF2–AlF3 system
  作者：Julia N. Zaitseva、Igor S. Yakimov、Sergei D. Kirik

  DOI：10.1016/j.jssc.2009.05.043

  日期：2009.8

  Details of quaternary compounds formation in the system NaF-CaF2-AlF3 are specified. To achieve this aim, the samples of phases NaCaAlF6 and Na2Ca3Al2F14 have been obtained by high-temperature solid-phase synthesis. Their thermal behavior when heated up to 800 degrees C has been studied using the methods of high-temperature X-ray diffraction (XRD) and thermal analysis (TA). The system under consideration can be regarded as a quasibinary section CaF2-NaAlF4, where at T = 745-750 degrees C invariant equilibrium is implemented with the phases CaF2-NaCaAlF6-Na2Ca3Al2F14-(liquid melt)-(NaAlF4). The peculiarity of the equilibrium is NaAlF4 metastability at normal pressure. Below the equilibrium temperature the quaternary phase Na2Ca3Al2F14 is stable and NaCaAlF6 above this temperature. The phase NaCaAlF6 fixed by rapid quenching from high temperatures and when heated up to 640 degrees C decomposes, yielding Na2Ca3Al2F14. Further heating in vacuum at temperature up to 740 degrees C results in decomposition of Na2Ca3Al2F14 into CaF2 and Na3AlF6. The expected reverse transformation of Na2Ca3Al2F14 into NaCaAlF6 has not been observed under experimental conditions. Transformations in bulk samples reveal direct and reverse transformation of quaternary phases.Synopsis: Thermal transformation of the quaternary compounds in system (NaF-CaF2-AlF3) was investigated using high-temperature X-ray diffraction (XRD) and thermal analysis (TA). In the system the invariant equilibrium is implemented with the phases CaF2-NaCaAlF6-Na2Ca3Al2F14-(liquid melt)-(NaAlF4) at T = 745-750 degrees C. (C) 2009 Elsevier Inc. All rights reserved.