Materials Data on NdY3Zr4O14 by Materials Project

Abstract

NdY3Zr4O14 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Nd3+ is bonded in a distorted hexagonal planar geometry to six equivalent O2- atoms. All Nd–O bond lengths are 2.34 Å. Y3+ is bonded in a 6-coordinate geometry to six O2- atoms. All Y–O bond lengths are 2.27 Å. There are two inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are two shorter (2.22 Å) and six longer (2.30 Å) Zr–O bond lengths. 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 2.26–2.30 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four Zr4+ atoms to form OZr4 tetrahedra that share corners with sixteen OZr4 tetrahedra and edges with six ONdYZr2 tetrahedra. In the second O2- site, O2- is bonded to one Nd3+, one Y3+, and two equivalent Zr4+ atoms to form a mixture of corner and edge-sharing ONdYZr2 tetrahedra. In the third O2- site, O2- is bonded to two equivalent Y3+ and two Zr4+ atoms to form a mixture of corner and edge-sharing OY2Zr2 tetrahedra.