Materials Data on Tb2Zr2O7 by Materials Project

Abstract

Tb2Zr2O7 crystallizes in the tetragonal P4_2/ncm space group. The structure is three-dimensional. Tb3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Tb–O bond distances ranging from 2.31–2.69 Å. Zr4+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing ZrO6 pentagonal pyramids. There are a spread of Zr–O bond distances ranging from 2.07–2.14 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Tb3+ and two equivalent Zr4+ atoms. In the second O2- site, O2- is bonded to two equivalent Tb3+ and two equivalent Zr4+ atoms to form OTb2Zr2 tetrahedra that share corners with four equivalent OTb4 tetrahedra and edges with two equivalent OTb2Zr2 tetrahedra. In the third O2- site, O2- is bonded to four equivalent Tb3+ atoms to form OTb4 tetrahedra that share corners with eight equivalent OTb2Zr2 tetrahedra and edges with two equivalent OTb4 tetrahedra.