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

Choisnet, J. ; Evarestov, R. A. ; Tupitsin, I. I. and Veryazov, V. A. LU orcid (1993) In Physica Status Solidi (B) 179(2). p.441-451
Abstract

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... (More)

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.

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author
; ; and
publishing date
type
Contribution to journal
publication status
published
subject
in
Physica Status Solidi (B)
volume
179
issue
2
pages
11 pages
publisher
John Wiley & Sons Inc.
external identifiers
  • scopus:84990668573
ISSN
0370-1972
DOI
10.1002/pssb.2221790219
language
English
LU publication?
no
id
53b974be-dbc0-4358-a186-b184fa4dbf3b
date added to LUP
2019-05-22 14:34:33
date last changed
2021-09-19 03:37:05
@article{53b974be-dbc0-4358-a186-b184fa4dbf3b,
  abstract     = {{<p>Modelling from quantum chemical data of the chemical bonding in NiO and La<sub>2</sub>NiO<sub>4</sub> crystals comparatively to CuO and La<sub>2</sub>CuO<sub>4</sub>, 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 NiO<sub>6</sub> octahedra in La<sub>2</sub>NiO<sub>4</sub>. As a supplementary data, which is common to La<sub>2</sub>CuO<sub>4</sub> and La<sub>2</sub>NiO<sub>4</sub>, 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 MO<sub>6</sub> octahedra.</p>}},
  author       = {{Choisnet, J. and Evarestov, R. A. and Tupitsin, I. I. and Veryazov, V. A.}},
  issn         = {{0370-1972}},
  language     = {{eng}},
  month        = {{10}},
  number       = {{2}},
  pages        = {{441--451}},
  publisher    = {{John Wiley & Sons Inc.}},
  series       = {{Physica Status Solidi (B)}},
  title        = {{The Electronic Structure and the Chemical Bonding in NiO and La<sub>2</sub>NiO<sub>4</sub> Crystals : A Comparison with CuO and La2CuO4}},
  url          = {{http://dx.doi.org/10.1002/pssb.2221790219}},
  doi          = {{10.1002/pssb.2221790219}},
  volume       = {{179}},
  year         = {{1993}},
}