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Low temperature powder diffraction and DFT solid state computational study of hydrogen bonding in NH4VO3

✍ Scribed by Ľ. Smrčok; B. Bitschnau; Y. Filinchuk

Publisher
John Wiley and Sons
Year
2009
Tongue
English
Weight
251 KB
Volume
44
Category
Article
ISSN
0232-1300

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✦ Synopsis

The crystal structure of NH 4 VO 3 was refined by the geometry optimization done by total energy minimization in solid state using DFT/plane waves approach. The lattice parameters were derived by the Le Bail technique from the low temperature X-ray (40-293 K) and synchrotron (100-293 K) powder diffraction data. The structure is formed by the infinite chains of irregular VO 4 tetrahedra running approximately parallel to the caxis, which are interlinked by the ammonium ions placed between them. The ammonium ions link to the [VO 4 ] ∞ chains through one linear, one bifurcated and two trifurcated N-H…O hydrogen bonds. Considering their stability there are six distinct N-H…O hydrogen bonds: two strong with the N-H…O bond angles close to the straight, two medium with the bond angles of 123° and 148° and two very bent (105° and 107°) and hence weak hydrogen bonds. There is a reasonable agreement between the energies of the stretching ν(NH) modes estimated using the optimised N…O contact distances and those obtained experimentally.

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