DOI: 10.17188/1282940
title: Materials Data on Gd8Zr7O26 by Materials Project

description: Gd8Zr7O26 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are five inequivalent Gd3+ sites. In the first Gd3+ site, Gd3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Gd–O bond distances ranging from 2.37–2.54 Å. In the second Gd3+ site, Gd3+ is bonded to six O2- atoms to form distorted GdO6 octahedra that share corners with two equivalent GdO6 octahedra, corners with two equivalent ZrO5 trigonal bipyramids, and edges with two equivalent ZrO6 octahedra. The corner-sharing octahedral tilt angles are 68°. There are a spread of Gd–O bond distances ranging from 2.28–2.39 Å. In the third Gd3+ site, Gd3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Gd–O bond distances ranging from 2.22–2.73 Å. In the fourth Gd3+ site, Gd3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Gd–O bond distances ranging from 2.31–2.59 Å. In the fifth Gd3+ site, Gd3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Gd–O bond distances ranging from 2.30–2.66 Å. There are three inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded to five O2- atoms to form distorted ZrO5 trigonal bipyramids that share corners with two equivalent GdO6 octahedra and corners with five ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 51–56°. There are a spread of Zr–O bond distances ranging from 1.97–2.09 Å. In the second Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with four equivalent ZrO6 octahedra and corners with two equivalent ZrO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 51°. All Zr–O bond lengths are 2.12 Å. In the third Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with three ZrO6 octahedra, corners with two equivalent ZrO5 trigonal bipyramids, and an edgeedge with one GdO6 octahedra. The corner-sharing octahedra tilt angles range from 51–56°. There are a spread of Zr–O bond distances ranging from 1.99–2.24 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Gd3+ and one Zr4+ atom. In the second O2- site, O2- is bonded to four Gd3+ atoms to form OGd4 tetrahedra that share corners with eight OGd4 tetrahedra and edges with two OGd2Zr2 tetrahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Gd3+ and two Zr4+ atoms. In the fourth O2- site, O2- is bonded to two Gd3+ and two equivalent Zr4+ atoms to form a mixture of distorted edge and corner-sharing OGd2Zr2 tetrahedra. In the fifth O2- site, O2- is bonded to two equivalent Gd3+ and two Zr4+ atoms to form a mixture of distorted edge and corner-sharing OGd2Zr2 tetrahedra. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Gd3+ and two Zr4+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Gd3+ and two Zr4+ atoms. In the eighth O2- site, O2- is bonded to four Gd3+ atoms to form OGd4 tetrahedra that share corners with six OGd4 tetrahedra and an edgeedge with one OGd2Zr2 tetrahedra. In the ninth O2- site, O2- is bonded to two Gd3+ and two equivalent Zr4+ atoms to form a mixture of distorted edge and corner-sharing OGd2Zr2 tetrahedra.