Materials Data on Gd2Zr2O7 by Materials Project

Abstract

Gd2Zr2O7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Gd3+ sites. In the first Gd3+ site, Gd3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Gd–O bond distances ranging from 2.26–2.70 Å. In the second Gd3+ site, Gd3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Gd–O bond distances ranging from 2.26–2.47 Å. There are two inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded to five O2- atoms to form a mixture of distorted edge and corner-sharing ZrO5 trigonal bipyramids. There are a spread of Zr–O bond distances ranging from 2.02–2.19 Å. In the second Zr4+ site, Zr4+ is bonded to six O2- atoms to form distorted ZrO6 pentagonal pyramids that share corners with two equivalent ZrO5 trigonal bipyramids, an edgeedge with one ZrO6 pentagonal pyramid, and an edgeedge with one ZrO5 trigonal bipyramid. There are a spread of Zr–O bond distances ranging from 2.02–2.29 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded to one Gd3+ and three Zr4+ atoms to form distorted OGdZr3 trigonal pyramids that share corners with two equivalent OGd3Zr tetrahedra, a cornercorner with one OGd3Zr trigonal pyramid, and edges with two OGdZr3 trigonal pyramids. In the second O2- site, O2- is bonded to three Gd3+ and one Zr4+ atom to form distorted OGd3Zr tetrahedra that share corners with two equivalent OGd3Zr tetrahedra, corners with five OGdZr3 trigonal pyramids, and an edgeedge with one OGd3Zr trigonal pyramid. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Gd3+ and one Zr4+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Gd3+ and two Zr4+ atoms. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to two Gd3+ and one Zr4+ atom. In the sixth O2- site, O2- is bonded to three Gd3+ and one Zr4+ atom to form distorted OGd3Zr trigonal pyramids that share corners with three equivalent OGd3Zr tetrahedra, a cornercorner with one OGdZr3 trigonal pyramid, an edgeedge with one OGd3Zr tetrahedra, and edges with two OGdZr3 trigonal pyramids. In the seventh O2- site, O2- is bonded in a distorted T-shaped geometry to one Gd3+ and two Zr4+ atoms.