Mössbauer Spectroscopy and Electronic Structure Calculations of the 
Nitridoferrates(III): Li3[FeN2] and Ba3[FeN3]

Jansen, Nils; Spiering, Hartmut; Gütlich, Philipp; Schmist, Peter C.; Eyert, Volker; Stahl, Dagmar; Kniep, Rüdiger; Kübler, Jürgen

doi:10.1002/anie.199216241

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Mössbauer Spectroscopy and Electronic Structure Calculations of the Nitridoferrates(III): Li₃[FeN₂] and Ba₃[FeN₃]

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Citation

Jansen, N., Spiering, H., Gütlich, P., Schmist, P. C., Eyert, V., Stahl, D., et al. (1992). Mössbauer Spectroscopy and Electronic Structure Calculations of the Nitridoferrates(III): Li₃[FeN₂] and Ba₃[FeN₃]. Angewandte Chemie International Edition, 31(12), 1624-1626. doi:10.1002/anie.199216241.

Cite as: https://hdl.handle.net/11858/00-001M-0000-0019-B8AE-3

Abstract

An unusually negative isomer shift delta is found in the Mossbauer spectrum of the nitridoferrate(III), Ba3[FeN3]. A quantitative analysis of the delta values and the quadrupole splittings for Ba3[FeN3], Li3[FeN2], and a number of other iron compounds by band structure calculations gave a remarkably good linear correlation between delta and the calculated valence electron density. The weakest nuclear shielding by the valence electrons was found for the 3s electrons in Ba3[FeN3], which explains the delta value of -0.55(2) mms-1 relative to alpha-Fe.