Syntheses and Crystal Structures of Sodium Hydrogen Fluorides NaF·nHF (n = 2, 3, 4)

Sergei I. Ivlev, Theresa Soltner, Antti J. Karttunen, Martin J. Mühlbauer, Andreas J. Kornath, Florian Kraus*

*Corresponding author for this work

Research output: Contribution to journalArticleScientificpeer-review

3 Citations (Scopus)
113 Downloads (Pure)


A series of higher sodium hydrogen fluorides were synthesized and structurally characterized. Sodium tetrahydrogen pentafluoride, NaH4F5, crystallizes in space group type I41/a with cell parameters a = 6.0275(4), c = 11.6208(13) Å, V = 422.19(7) Å3, Z = 4 at 100 K. Sodium trihydrogen tetrafluoride, NaH3F4, crystallizes in space group type R3 with cell parameters a = 6.5139(4), c = 13.4040(15) Å, V = 492.55(8) Å3, Z = 6 at 100 K. Sodium dihydrogen trifluoride, NaH2F3, crystallizes in space group type Pnma with cell parameters a = 7.9276(9), b = 3.4514(3), c = 9.6937(10) Å, V = 265.23(5) Å3, Z = 4 at 100 K. The investigations were complemented by IR spectroscopy and theoretical calculations. NaH2F3 was additionally characterized by means of powder neutron diffraction. All observed F–H···F hydrogen bonds are unsymmetric, close to linearity and can be considered as strong hydrogen bonds.

Original languageEnglish
Pages (from-to)1436-1443
Number of pages8
JournalZeitschrift fur Anorganische und Allgemeine Chemie
Issue number21
Publication statusPublished - 17 Nov 2017
MoE publication typeA1 Journal article-refereed


  • Crystal structure
  • Density functional calculations
  • Hydrogen bonds
  • IR spectroscopy
  • Neutron diffraction
  • Sodium hydrogen fluorides

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