Materials Data on LaNdCuO4 by Materials Project

Abstract

LaNdCuO4 crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. Nd3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.34 Å) and four longer (2.72 Å) Nd–O bond lengths. La3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.37 Å) and four longer (2.76 Å) La–O bond lengths. Cu2+ is bonded in a rectangular see-saw-like geometry to four equivalent O2- atoms. All Cu–O bond lengths are 2.00 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Nd3+ and two equivalent La3+ atoms to form OLa2Nd2 tetrahedra that share corners with twelve equivalent OLa2Nd2Cu2 octahedra, corners with four equivalent OLa2Nd2 tetrahedra, edges with two equivalent OLa2Nd2Cu2 octahedra, and edges with four equivalent OLa2Nd2 tetrahedra. The corner-sharing octahedra tilt angles range from 11–69°. In the second O2- site, O2- is bonded to two equivalent Nd3+, two equivalent La3+, and two equivalent Cu2+ atoms to form distorted OLa2Nd2Cu2 octahedra that share corners with two equivalent OLa2Nd2Cu2 octahedra, corners with twelve equivalent OLa2Nd2 tetrahedra, edges with two equivalent OLa2Nd2Cu2 octahedra, edges with two equivalent OLa2Nd2 tetrahedra, and faces with four equivalent OLa2Nd2Cu2 octahedra. The corner-sharing octahedral tilt angles are 0°.