Materials Data on BaYb2NiO5 by Materials Project

Abstract

Yb2BaNiO5 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 eight shorter (2.85 Å) and two longer (2.86 Å) Ba–O bond lengths. Yb3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Yb–O bond distances ranging from 2.25–2.44 Å. Ni2+ is bonded to six O2- atoms to form corner-sharing NiO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There is two shorter (1.90 Å) and four longer (1.96 Å) Ni–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted square co-planar geometry to two equivalent Ba2+, two equivalent Yb3+, and two equivalent Ni2+ atoms. In the second O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, three equivalent Yb3+, and one Ni2+ atom.