Materials Data on Nd2CuO4 by Materials Project

Abstract

Nd2CuO4 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.29–2.72 Å. Cu2+ is bonded to six O2- atoms to form corner-sharing CuO6 octahedra. The corner-sharing octahedral tilt angles are 13°. There are four shorter (1.93 Å) and two longer (2.43 Å) Cu–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four equivalent Nd3+ and two equivalent Cu2+ atoms. In the second O2- site, O2- is bonded to four equivalent Nd3+ and one Cu2+ atom to form a mixture of distorted edge and corner-sharing ONd4Cu square pyramids.