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• W1968045450 abstract "Abstract Lattice dynamical calculations of pyrite-type MnS 2 , MnSe 2 , FeS 2 , RuS 2 , RuSe 2 , PtP 2 and PtAs 2 have been performed using various potential models (short-range, rigid-ion, polarizable-ion). The main results are that: (i) the rigid-ion metal model is most appropriate; (ii) the force constants, vibrational modes, potential energy distributions, etc. differ much more than is usually observed for isostructural series; (iii) the lattice potential is dominated by intraionic X-X (0.9–2.05 N cm −1 ) and interionic M-X (0.3–1.3 N cm −1 ) short-range force-constants as well as by Coulomb forces with more or less contributions of interionic repulsive M···M (0.0–0.9 N cm −1 ) and X 2 ···X 2 (0.0–0.3 N cm −1 ) forces, especially in the case of d 6 metal ions; (iv) the effective dynamical charges are relatively large (0.7–1.0 e) irrespective of the more (FeS 2 ), or less (MnS 2 ), covalent parts of the cohesive energy, and (v) the strengths of the intraionic X-X bonds (bond order 0.4− ∼ 1) strongly decrease of going from d 5 -high spin to d 6 -low spin metal ions. The eigenvectors and potential energy distributions of the zone-centre phonon modes of the pyrite-type compounds under discussion as well as bonding features of these compounds as far as derivable from lattice dynamics are discussed." @default.
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• W1968045450 date "1992-06-01" @default.
• W1968045450 modified "2023-09-27" @default.
• W1968045450 title "Lattice vibration spectra. LXIX. Lattice dynamics and bonding of pyrite-type chalcogenides and pnictides" @default.
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• W1968045450 doi "https://doi.org/10.1016/0022-3697(92)90195-j" @default.
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