Structural and bonding properties of stannate pyrochlores: a density functional theory investigation

Journal Article · Thu May 15 00:00:00 EDT 2008 · Computational Materials Science, 42(4):653-658

DOI:https://doi.org/10.1016/j.commatsci.2007.09.019· OSTI ID:929731

Xiao, H Y; Zu, Xiaotao; Wang, Lumin; Gao, Fei; Lian, Jie; Ewing, Rodney C

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.

• Research Organization: Pacific Northwest National Lab. (PNNL), Richland, WA (United States)
• Sponsoring Organization: USDOE
• DOE Contract Number: AC05-76RL01830
• OSTI ID: 929731
• Report Number(s): PNNL-SA-57307; KC0201020; TRN: US200812%%618
• Journal Information: Computational Materials Science, 42(4):653-658, Vol. 42, Issue 4
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
CHEMICAL BONDS
DENSITY FUNCTIONAL METHOD
PYROCHLORE
STANNATES
MOLECULAR STRUCTURE
stannate pyrochlores
DFT
structural properties
overlap population