Materials Data on Yb2Zr2O7 by Materials Project

Abstract

Yb2Zr2O7 crystallizes in the orthorhombic Pmma space group. The structure is three-dimensional. there are two inequivalent Yb3+ sites. In the first Yb3+ site, Yb3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Yb–O bond distances ranging from 2.23–2.39 Å. In the second Yb3+ site, Yb3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are two shorter (2.25 Å) and four longer (2.35 Å) Yb–O bond lengths. There are two inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.13–2.44 Å. In the second Zr4+ site, Zr4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.16–2.29 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to four Zr4+ atoms to form distorted OZr4 tetrahedra that share corners with twelve OZr4 tetrahedra, corners with four equivalent OYbZr3 trigonal pyramids, edges with two OYb2Zr2 tetrahedra, and edges with four equivalent OYbZr3 trigonal pyramids. In the second O2- site, O2- is bonded to one Yb3+ and three Zr4+ atoms to form distorted OYbZr3 trigonal pyramids that share corners with eight OZr4 tetrahedra, corners with six equivalent OYbZr3 trigonal pyramids, edges with five OZr4 tetrahedra, and an edgeedge with one OYbZr3 trigonal pyramid. In the third O2- site, O2- is bonded to two equivalent Yb3+ and two equivalent Zr4+ atoms to form OYb2Zr2 tetrahedra that share corners with ten OZr4 tetrahedra, corners with four equivalent OYbZr3 trigonal pyramids, and edges with five OZr4 tetrahedra. In the fourth O2- site, O2- is bonded to two equivalent Yb3+ and two equivalent Zr4+ atoms to form OYb2Zr2 tetrahedra that share corners with ten OZr4 tetrahedra, corners with four equivalent OYbZr3 trigonal pyramids, an edgeedge with one OZr4 tetrahedra, and edges with four equivalent OYbZr3 trigonal pyramids. In the fifth O2- site, O2- is bonded to three Yb3+ and one Zr4+ atom to form OYb3Zr tetrahedra that share corners with twelve OZr4 tetrahedra, corners with two equivalent OYbZr3 trigonal pyramids, edges with three OYb2Zr2 tetrahedra, and an edgeedge with one OYbZr3 trigonal pyramid.