ISSN:
0947-6539
Keywords:
electron localization
;
hydrides
;
structure elucidation
;
Zintl anions
;
Chemistry
;
General Chemistry
Source:
Wiley InterScience Backfile Collection 1832-2000
Topics:
Chemistry and Pharmacology
Notes:
The electron localization function (ELF) is a new descriptor of chemical bonding in real space which has turned out to be enormously powerful. We show here that the ELF also has predictive power. By analysis of the interstitial space, undetected atoms can be recognized by localization patterns in such regions. The importance of this approach is that the correct number of valence electrons is unknown before the calculations. The method was tested for the compounds Ca4Sb2O, Ba3Ge4X, Ba10Ge7O3, and for the so-called second SrSi modification, which, according to our analysis, very probably has the composition Sr10Si10X. In these cases the positions of the heteroatoms O and X were located and, in the case of X, proposals for a preferred atom type or group are made. Even in cases where the missing atoms are the majority component the approach was quite successful. As an example, the structure of CaH2 was generated from the known Ca positions by a two-step iterative procedure.
Additional Material:
9 Ill.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1002/chem.19970030621
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