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Solid‐state electronegativity of atoms: new approaches
Author(s) -
Batsanov Stepan S.,
Batsanov Andrei S.
Publication year - 2021
Publication title -
acta crystallographica section b
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.604
H-Index - 33
ISSN - 2052-5206
DOI - 10.1107/s2052520621004704
Subject(s) - electronegativity , chemical polarity , chemistry , solid state , molecule , lanthanide , solid solution , polar , thermodynamics , molecular solid , binary number , computational chemistry , chemical physics , ion , organic chemistry , physics , quantum mechanics , arithmetic , mathematics
Electronegativities (EN) of 65 elements (H to Bi, except lanthanides and noble gases, plus U and Th) in solids were derived from various observed parameters, namely, bond energies in solids, structural geometry, work functions and force constants, yielding a set of internally consistent values. The solid‐state electronegativities are generally lower than the conventional (`molecular') values, due to different coordination numbers and electronic structure in a solid versus a molecule; the decrease is stronger for metals than for non‐metals, hence binary compounds have a wider EN difference and higher bond polarity (ionicity) in the solid than in the molecular (gaseous) state. Under high pressure, the ENs of metals increase and those of non‐metals decrease, the binary solid becomes less polar and can ultimately dissociate into elements.