The Electronic Structure and the Chemical Bonding in NiO and La2NiO4 Crystals: A Comparison with CuO and La2CuO4

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Modelling from quantum chemical data of the chemical bonding in NiO and La2NiO4 crystals comparatively to CuO and La2CuO4, is proposed. The increase of the ionicity degree of the Ni(II)–O bonding in comparison with Cu(II)‐O bonding is observed. The covalency is low and equally distributed in the equatorial plane and apical direction in the NiO6 octahedra in La2NiO4. As a supplementary data, which is common to La2CuO4 and La2NiO4, the covalency of the apical La(III)–O bonding plays an important role in increasing the overall covalent character of the apical oxygen and triggering a further elongation of MO6 octahedra.


Externa organisationer
  • University of Orléans
  • Saint Petersburg State University

Ämnesklassifikation (UKÄ) – OBLIGATORISK

  • Teoretisk kemi
Sidor (från-till)441-451
Antal sidor11
Tidskriftphysica status solidi (b)
Utgåva nummer2
StatusPublished - 1993 okt 1
Peer review utfördJa
Externt publiceradJa