Quantum chemical study of model fluorozirconate clusters

Authors
Voit, EI Voit, AV Gerasimenko, AV Sergienko, VI
Citation
Ei. Voit et al., Quantum chemical study of model fluorozirconate clusters, J STRUCT CH, 41(1), 2000, pp. 41-47
Citations number
16
Categorie Soggetti
Physical Chemistry/Chemical Physics
Journal title
JOURNAL OF STRUCTURAL CHEMISTRY
ISSN journal
00224766 → ACNP
Volume
41
Issue
1
Year of publication
2000
Pages
41 - 47
Database
ISI
SICI code
0022-4766(200001/02)41:1<41:QCSOMF>2.0.ZU;2-D
Abstract
A number of fluorozirconate clusters having the general formula [ZrmFn]((4m -n)) were investigated by the DV-X-alpha quantum chemical method. The resul ts of calculations are used to explain the existence of polyhedra with coor dination numbers of the central atom 6, 7, and 8 in crystalline fluorozirco nates. In the title series of clusters, the [ZrF6](2-) octahedron and the d imer of edge-sharing seven-vertex polyhedra [Zr2F12](4-) are highly stable.