Abstract
We performed systematic ab initio calculations of the formation enthalpies of Ln2B2O7-type (B=Ti,Sn,Hf,Zr) compounds in pyrochlore, weberite and defect fluorite structure. The comparison with the experimental data shows that except the B=Ti case, the defect fluorite phase is unstable in the entire range of considered compositions and weberite structure fits much better the measured thermochemistry data. We found that for the Ln2Hf2O7 and Ln2Zr2O7 compositions weberite is more stable than pyrochlore for lanthanides after Dy and Gd, respectively. This clearly indicates the importance of the short-range ordering for determination of stability field of pyrochlore-type compounds.
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