Materials Data on Yb2Nd2O5 by Materials Project

Abstract

Yb2Nd2O5 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are two inequivalent Yb2+ sites. In the first Yb2+ site, Yb2+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Yb–O bond lengths are 2.58 Å. In the second Yb2+ site, Yb2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Yb–O bond lengths are 3.06 Å. Nd3+ is bonded to five O2- atoms to form distorted corner-sharing NdO5 trigonal bipyramids. There are four shorter (2.25 Å) and one longer (2.29 Å) Nd–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Yb2+ and two equivalent Nd3+ atoms. In the second O2- site, O2- is bonded to four equivalent Yb2+ and two equivalent Nd3+ atoms to form a mixture of distorted edge and corner-sharing OYb4Nd2 octahedra. The corner-sharing octahedral tilt angles are 0°.