[Be(ND3)(4)]Cl-2: Synthesis, Characterisation and Space-Group Determination Guided by Solid-State Quantum Chemical Calculations

Florian Kraus*, Sebastian A. Baer, Markus Hoelzel, Antti J. Karttunen

*Corresponding author for this work

Research output: Contribution to journalArticle

Abstract

Treatment of BeCl2 with dry liquid ND3 and subsequent removal of the solvent leads to the colourless microcrystalline powder of [Be(ND3)(4)]Cl-2. It crystallises in the orthorhombic space group Pna2(1) with a = 9.395(4), b = 11.901(6), c = 6.761(3) angstrom, V = 755.9(6) and Z = 4 at 27 degrees C, and a = 9.3736(8), b = 11.8162(12), c = 6.6596(6) angstrom, V = 737.62(12) and Z = 4 at -269.6 degrees C. The structure contains the tetrahedral tetraammineberyllium(II) cation which follows the octet rule. It was shown to be stable under ambient conditions and temperatures up to approximately 175 degrees C. We additionally discuss the aid of solid-state quantum chemical calculations for the assignment of proper crystallographic space groups in cases where the choice between centrosymmetry and noncentrosymmetry is not completely obvious, e.g. here between Pna2(1) and Pnma. Thermogravimetric measurements show that [Be(ND3)(4)]Cl-2 decomposes only above approximately 175 degrees C, giving off two equivalents of ND3 to form [Be(ND3)(2)Cl-2]. The latter seems to be stable up to approximately 300 degrees C after which it sublimes. These results show unambiguous evidence for the stability of the tetraammineberyllium(II) cations of the title compounds from -269.6 degrees C to 175 degrees C.

Original languageEnglish
Pages (from-to)4184-4190
Number of pages7
JournalEuropean Journal of Inorganic Chemistry
Volume2013
Issue number24
DOIs
Publication statusPublished - 12 Aug 2013
MoE publication typeA1 Journal article-refereed

Keywords

  • Beryllium
  • Liquid ammonia
  • Quantum chemistry
  • Crystal structures
  • X-ray diffraction
  • Rietveld refinement
  • BERYLLIUM HALIDES
  • LIQUID-AMMONIA
  • CRYSTAL
  • FREQUENCIES
  • COMPLEXES
  • AMMINE

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