Materials Data on Nd4CuNiO8 by Materials Project

Abstract

Nd4NiCuO8 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 2-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.33–2.78 Å. In the second Nd3+ site, Nd3+ is bonded in a 1-coordinate geometry to nine O2- atoms. There are a spread of Nd–O bond distances ranging from 2.28–2.98 Å. Ni2+ is bonded to six O2- atoms to form corner-sharing NiO6 octahedra. The corner-sharing octahedral tilt angles are 3°. There are a spread of Ni–O bond distances ranging from 1.91–2.24 Å. Cu2+ is bonded to six O2- atoms to form corner-sharing CuO6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are a spread of Cu–O bond distances ranging from 1.91–2.38 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Nd3+ and two equivalent Ni2+ atoms to form a mixture of distorted corner, edge, and face-sharing ONd4Ni2 octahedra. The corner-sharing octahedral tilt angles are 3°. In the second O2- site, O2- is bonded to four equivalent Nd3+ and two equivalent Cu2+ atoms to form a mixture of distorted corner, edge, and face-sharing ONd4Cu2 octahedra. The corner-sharing octahedral tilt angles are 1°. In the third O2- site, O2- is bonded in a 6-coordinate geometry to five Nd3+ and one Ni2+ atom. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to four Nd3+ and one Cu2+ atom.