Materials Data on Y4Zr3O12 by Materials Project

Abstract

Y4Zr3O12 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Y–O bond distances ranging from 2.23–2.57 Å. In the second Y3+ site, Y3+ is bonded to seven O2- atoms to form distorted YO7 pentagonal bipyramids that share corners with three ZrO6 octahedra, edges with three ZrO6 octahedra, and edges with two equivalent YO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 50–65°. There are a spread of Y–O bond distances ranging from 2.24–2.48 Å. There are two inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with four equivalent ZrO6 octahedra, corners with two equivalent YO7 pentagonal bipyramids, and edges with two equivalent YO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 39–59°. There are a spread of Zr–O bond distances ranging from 2.09–2.19 Å. In the second Zr4+ site, Zr4+ is bonded to six O2- atoms to form distorted ZrO6 octahedra that share corners with two equivalent ZrO6 octahedra, corners with two equivalent YO7 pentagonal bipyramids, an edgeedge with one ZrO6 octahedra, and edges with two equivalent YO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 39–59°. There are a spread of Zr–O bond distances ranging from 2.08–2.24 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to three Y3+ and one Zr4+ atom to form a mixture of distorted edge and corner-sharing OY3Zr tetrahedra. In the second O2- site, O2- is bonded to two Y3+ and two equivalent Zr4+ atoms to form a mixture of distorted edge and corner-sharing OY2Zr2 tetrahedra. In the third O2- site, O2- is bonded to three Y3+ and one Zr4+ atom to form a mixture of edge and corner-sharing OY3Zr tetrahedra. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Y3+ and two Zr4+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Y3+ and two Zr4+ atoms. In the sixth O2- site, O2- is bonded to three Y3+ and one Zr4+ atom to form a mixture of distorted edge and corner-sharing OY3Zr tetrahedra.