Materials Data on BaNd2NiO5 by Materials Project

Abstract

Nd2BaNiO5 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Ba2+ is bonded in a distorted q6 geometry to ten O2- atoms. There are two shorter (2.99 Å) and eight longer (3.01 Å) Ba–O bond lengths. Nd3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Nd–O bond distances ranging from 2.37–2.51 Å. Ni2+ is bonded to six O2- atoms to form corner-sharing NiO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (1.93 Å) and four longer (2.24 Å) Ni–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Nd3+, and two equivalent Ni2+ atoms. In the second O2- site, O2- is bonded to two equivalent Ba2+, three equivalent Nd3+, and one Ni2+ atom to form a mixture of distorted corner, edge, and face-sharing OBa2Nd3Ni octahedra. The corner-sharing octahedra tilt angles range from 0–69°.