Materials Data on LaNdCuO4 by Materials Project

Abstract

LaNdCuO4 is (La,Ba)CuO4-derived structured and crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. Nd3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Nd–O bond distances ranging from 2.31–2.75 Å. La3+ is bonded in a 1-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.29–2.75 Å. Cu2+ is bonded to six O2- atoms to form corner-sharing CuO6 octahedra. The corner-sharing octahedral tilt angles are 2°. There are a spread of Cu–O bond distances ranging from 1.90–2.43 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to one Nd3+, four equivalent La3+, and one Cu2+ atom. In the second O2- site, O2- is bonded in a 6-coordinate geometry to four equivalent Nd3+, one La3+, and one Cu2+ atom. In the third O2- site, O2- is bonded to two equivalent Nd3+, two equivalent La3+, and two equivalent Cu2+ atoms to form a mixture of distorted corner, edge, and face-sharing OLa2Nd2Cu2 octahedra. The corner-sharing octahedral tilt angles are 2°.