Metavalent or Hypervalent Bonding: Is There a Chance for Reconciliation?
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388955%3A_____%2F24%3A00580146" target="_blank" >RIV/61388955:_____/24:00580146 - isvavai.cz</a>
Result on the web
<a href="https://hdl.handle.net/11104/0348910" target="_blank" >https://hdl.handle.net/11104/0348910</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1002/advs.202308578" target="_blank" >10.1002/advs.202308578</a>
Alternative languages
Result language
angličtina
Original language name
Metavalent or Hypervalent Bonding: Is There a Chance for Reconciliation?
Original language description
A family of solids including crystalline phase change materials such as GeTe and Sb2Te3, topological insulators like Bi2Se3, and halide perovskites such as CsPbI3 possesses an unconventional property portfolio that seems incompatible with ionic, metallic, or covalent bonding. Instead, evidence is found for a bonding mechanism characterized by half-filled p-bands and a competition between electron localization and delocalization. Different bonding concepts have recently been suggested based on quantum chemical bonding descriptors which either define the bonds in these solids as electron-deficient (metavalent) or electron-rich (hypervalent). This disagreement raises concerns about the accuracy of quantum-chemical bonding descriptors is showed. Here independent of the approach chosen, electron-deficient bonds govern the materials mentioned above is showed. A detailed analysis of bonding in electron-rich XeF2 and electron-deficient GeTe shows that in both cases p-electrons govern bonding, while s-electrons only play a minor role. Yet, the properties of the electron-deficient crystals are very different from molecular crystals of electron-rich XeF2 or electron-deficient B2H6. The unique properties of phase change materials and related solids can be attributed to an extended system of half-filled bonds, providing further arguments as to why a distinct nomenclature such as metavalent bonding is adequate and appropriate for these solids.
Czech name
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Czech description
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Classification
Type
J<sub>imp</sub> - Article in a specialist periodical, which is included in the Web of Science database
CEP classification
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OECD FORD branch
10403 - Physical chemistry
Result continuities
Project
—
Continuities
I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace
Others
Publication year
2024
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
Advanced Science
ISSN
2198-3844
e-ISSN
2198-3844
Volume of the periodical
11
Issue of the periodical within the volume
6
Country of publishing house
US - UNITED STATES
Number of pages
8
Pages from-to
2308578
UT code for WoS article
001114977900001
EID of the result in the Scopus database
2-s2.0-85179343810