Materials Data on Nd2Ho2O5 by Materials Project

Abstract

Ho2Nd2O5 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are two inequivalent Ho3+ sites. In the first Ho3+ site, Ho3+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Ho–O bond lengths are 2.37 Å. In the second Ho3+ site, Ho3+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Ho–O bond lengths are 2.73 Å. Nd2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are four shorter (2.23 Å) and one longer (3.04 Å) Nd–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ho3+ and two equivalent Nd2+ atoms to form ONd2Ho2 tetrahedra that share corners with two equivalent ONd2Ho4 octahedra, corners with ten equivalent ONd2Ho2 tetrahedra, and edges with five equivalent ONd2Ho2 tetrahedra. The corner-sharing octahedral tilt angles are 60°. In the second O2- site, O2- is bonded to four equivalent Ho3+ and two equivalent Nd2+ atoms to form ONd2Ho4 octahedra that share corners with four equivalent ONd2Ho4 octahedra, corners with eight equivalent ONd2Ho2 tetrahedra, and edges with four equivalent ONd2Ho4 octahedra. The corner-sharing octahedral tilt angles are 0°.