Materials Data on BaPr2NiO5 by Materials Project

Abstract

BaPr2NiO5 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 (3.01 Å) and eight longer (3.02 Å) Ba–O bond lengths. Pr3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Pr–O bond distances ranging from 2.40–2.52 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 (1.94 Å) and four longer (2.25 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 Pr3+, and two equivalent Ni2+ atoms. In the second O2- site, O2- is bonded to two equivalent Ba2+, three equivalent Pr3+, and one Ni2+ atom to form a mixture of distorted face, edge, and corner-sharing OBa2Pr3Ni octahedra. The corner-sharing octahedra tilt angles range from 0–69°.