Materials Data on Nd3HoZr4O14 by Materials Project

Abstract

HoNd3Zr4O14 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ho3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are two shorter (2.24 Å) and six longer (2.57 Å) Ho–O bond lengths. Nd3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.35–2.59 Å. There are two inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded to six equivalent O2- atoms to form corner-sharing ZrO6 octahedra. The corner-sharing octahedral tilt angles are 52°. All Zr–O bond lengths are 2.11 Å. In the second Zr4+ site, Zr4+ is bonded to six O2- atoms to form corner-sharing ZrO6 octahedra. The corner-sharing octahedral tilt angles are 52°. All Zr–O bond lengths are 2.11 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to one Ho3+ and three equivalent Nd3+ atoms to form ONd3Ho tetrahedra that share corners with sixteen ONd3Ho tetrahedra and edges with six ONdHoZr2 tetrahedra. In the second O2- site, O2- is bonded to one Ho3+, one Nd3+, and two equivalent Zr4+ atoms to form a mixture of distorted edge and corner-sharing ONdHoZr2 tetrahedra. In the third O2- site, O2- is bonded to two equivalent Nd3+ and two Zr4+ atoms to form a mixture of distorted edge and corner-sharing ONd2Zr2 tetrahedra.