Materials Data on Nd2Cr2O5 by Materials Project

Abstract

Nd2Cr2O5 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are two inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Nd–O bond lengths are 2.60 Å. In the second Nd3+ site, Nd3+ is bonded to twelve O2- atoms to form NdO12 cuboctahedra that share corners with four equivalent NdO12 cuboctahedra, faces with four equivalent NdO12 cuboctahedra, and faces with eight equivalent CrO5 square pyramids. There are eight shorter (2.76 Å) and four longer (2.78 Å) Nd–O bond lengths. Cr2+ is bonded to five O2- atoms to form CrO5 square pyramids that share corners with five equivalent CrO5 square pyramids and faces with four equivalent NdO12 cuboctahedra. There is four shorter (1.97 Å) and one longer (2.01 Å) Cr–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four Nd3+ and two equivalent Cr2+ atoms to form a mixture of distorted face, edge, and corner-sharing ONd4Cr2 octahedra. The corner-sharing octahedra tilt angles range from 0–65°. In the second O2- site, O2- is bonded in a distorted linear geometry to four equivalent Nd3+ and two equivalent Cr2+ atoms.