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A reinterpretation of the electronic structures of FeAs2 and related minerals

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Abstract

Several additional pieces of evidence are offered in support of the recent reinterpretation (Tossell et al. 1981a, b) of the electronic and geometric structure of lollingite, FeAs2, and related minerals. This evidence consists of: (1) the experimental electron affinities of diatomic molecules such as P2 and S2, (2) an analysis of the structure and spectra of TiP2, (3) quantum mechanical calculations on FeAs6, CoAs6 and As4 polyhedra which allow prediction of the photoelectron spectra of FeAs2 and CoAs3, (4) an analysis of bimetal cluster and band calculations suggesting metallic behavior for a hypothetical Fe4+As 4−4 species and (5) qualitative molecular orbital (MO) interpretations of the stability of As 4−4 polyhedra, the interaction between adjacent As 2−2 anions in FeAs2, and the variations in <M-S-S in pyrites and in R(As-As) in diarsenides. It is suggested that previous theories of sulfide and arsenide electronic structure have put too much emphasis upon metal-metal interaction and too little upon anion-anion interaction.

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Authors and Affiliations

  1. Department of Chemistry, University of Maryland, 20742, College Park, MD, USA

    J. A. Tossell

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  1. J. A. Tossell
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Tossell, J.A. A reinterpretation of the electronic structures of FeAs2 and related minerals. Phys Chem Minerals 11, 75–80 (1984). https://doi.org/10.1007/BF00308008

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  • DOI: https://doi.org/10.1007/BF00308008

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