First-principle calculations have been completed on a series of Ln2Sn2O7 (Ln= Sm, Gd, Tb, Ho, Er, Lu, Y, La, Pr and Nd) pyrochlores to study the effect of structural geometry and bond-type on the stability of the pyrochlore structure-type. Overlap population analysis showed that the bonds in stannate pyrochlores are much more covalent than the bonds, and a nonlinear relationship is observed between the or bond lengths and the Ln cation radii. The bonds are the most ionic among the metal-oxygen bonds. These results are consistent with experimental results. We note other factors, in addition to bond-type, that affect the stability of the pyrochlore structure.
Revised: April 16, 2009 |
Published: May 15, 2008
Citation
Chen Z., Z. Chen, H.Y. Xiao, X. Zu, L. Wang, F. Gao, and J. Lian, et al. 2008.Structural and bonding properties of stannate pyrochlores: a density functional theory investigation.Computational Materials Science 42, no. 4:653-658.PNNL-SA-57307.doi:10.1016/j.commatsci.2007.09.019