ISSN:
0947-6539
Keywords:
band structures
;
hypervalent bonding
;
semiempirical calculations
;
tellurium compounds
;
Chemistry
;
General Chemistry
Source:
Wiley InterScience Backfile Collection 1832-2000
Topics:
Chemistry and Pharmacology
Notes:
The bonding in the recently reported Cs3 Te22 phase, which contains both Te8 rings and remarkable Te6 sheets, is studied by approximate molecular orbital theory. Our focus is on the geometric and electronic features of the unique 2,3-connected Te net found as a substructure in this phase. The calculations show that both the linear and T-shaped Te geometries in the 2,3-connected Te net of Cs3 Te22 are determined by their particular electron count. Both types of tellurium atoms are hypervalent; we make connections to other well known hypervalent molecules, such as XeF2, I3-, and BrF3. Several possible variations and distortions of this net are discussed, all of which are found to be less stable. The discrete crown-shaped Te8 units that appear in the phase show normal covalent bonding and should occur in smaller molecular entities, too. According to our computations, Cs3 Te22 should be metallic. Two structurally related phases, CsTe7 and Cs2 Te15, are suggested.
Additional Material:
10 Ill.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1002/chem.19960020407
