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Structure and Phase Stability of Binary Zintl‐Phase Compounds: Lithium–Group 13 Intermetallics and Metal‐Doped Group 14 Clathrate Compounds
Author(s) -
Ker Alyssa,
Todorov Evgeny,
Rousseau Roger,
Uehara Kentaro,
Lannuzel FrançoisXavier,
Tse John S.
Publication year - 2002
Publication title -
chemistry – a european journal
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.687
H-Index - 242
eISSN - 1521-3765
pISSN - 0947-6539
DOI - 10.1002/1521-3765(20020617)8:12<2787::aid-chem2787>3.0.co;2-b
Subject(s) - intermetallic , clathrate hydrate , density functional theory , structural stability , lithium (medication) , group (periodic table) , phase (matter) , materials science , thermoelectric effect , crystallography , metal , computational chemistry , thermodynamics , chemical physics , chemistry , physics , hydrate , alloy , metallurgy , medicine , organic chemistry , structural engineering , engineering , endocrinology
The structure/bonding relationship in a series of intermetallic phases of Li with Al, Ga, and In was investigated by density functional theory and complemented by a model based on tight‐binding theory and the method of moments. The combination of these two approaches provides a simple scheme which allows for both a comprehensive understanding of structural trends and the ability to predict low‐energy structures for a given composition. This analysis gives a straightforward picture of phase stability in terms of local geometric features such as triangular, square, and hexagonal arrangements of atoms. The approach was extended to examine the structural properties of metal‐doped clathrate compounds of C, Si, Ge, and Sn. Clathrate‐type phases based on the frameworks Si 172 , Ge 172 , Si 40 , and Ge 40 are not only likely to be energetically favorable but may also exhibit high thermoelectric efficiency.