Materials Data on Nd2NiO4 by Materials Project

Abstract

Nd2NiO4 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. Nd3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.34–2.74 Å. Ni2+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (1.98 Å) and two longer (2.03 Å) Ni–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Nd3+ and two equivalent Ni2+ atoms to form distorted ONd4Ni2 octahedra that share corners with two equivalent ONd4Ni2 octahedra, corners with twelve equivalent ONd4 tetrahedra, edges with two equivalent ONd4Ni2 octahedra, edges with two equivalent ONd4 tetrahedra, and faces with four equivalent ONd4Ni2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded to four equivalent Nd3+ atoms to form ONd4 tetrahedra that share corners with twelve ONd4Ni2 octahedra, corners with four equivalent ONd4 tetrahedra, edges with two ONd4Ni2 octahedra, and edges with four equivalent ONd4 tetrahedra. The corner-sharing octahedra tilt angles range from 11–70°. In the third O2- site, O2- is bonded to four equivalent Nd3+ and two equivalent Ni2+ atoms to form distorted ONd4Ni2 octahedra that share corners with two equivalent ONd4Ni2 octahedra, corners with twelve equivalent ONd4 tetrahedra, edges with two equivalent ONd4Ni2 octahedra, edges with two equivalent ONd4 tetrahedra, and faces with four equivalent ONd4Ni2 octahedra. The corner-sharing octahedral tilt angles are 0°.