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NaHg: A variant of the cesiumchloride structure structural relations and electronic structure
Author(s) -
Deiseroth H. J.,
Stupperich A.,
Pankaluoto R.,
Christensen N. E.
Publication year - 1991
Publication title -
zeitschrift für anorganische und allgemeine chemie
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.354
H-Index - 66
eISSN - 1521-3749
pISSN - 0044-2313
DOI - 10.1002/zaac.19915970107
Subject(s) - orthorhombic crystal system , crystal structure , electronic structure , crystallography , chemistry , cluster (spacecraft) , atom (system on chip) , population , mercury (programming language) , metal , materials science , computational chemistry , demography , sociology , computer science , programming language , embedded system , organic chemistry
The crystal structure of the gold‐bronce coloured, metallic NaHg, which was already determined earlier, is characterized by nearly square planar Hg 4 clusters condensed to zig‐zag chains via common edges. We discuss the hitherto unknown relation of the orthorhombic NaHg structure to the CsCl type (B2). and present calculations of the electronic structures for the hypothetical B2 structure as well as for the real orthorhombic structure by means of the relativistic LMTO method. A clear tendency is observed towards a population of the mercury 6 p‐states, which are empty in the free atom in its ground state. This population is the most important contribution to the bonding between the mercury atoms in the cluster chains. Thus the simple chemical picture, whereafter a partial electron transfer should take place from the electropositive sodium to mercury, is in accordance with the calculation results.