Materials Data on Ba3Y4(NiO5)3 by Materials Project

Abstract

Ba3Y4(NiO5)3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a distorted q6 geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.76–2.98 Å. In the second Ba2+ site, Ba2+ is bonded in a distorted q6 geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.75–2.88 Å. There are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Y–O bond distances ranging from 2.29–2.42 Å. In the second Y3+ site, Y3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Y–O bond distances ranging from 2.25–2.44 Å. There are two inequivalent Ni4+ sites. In the first Ni4+ site, Ni4+ is bonded to six O2- atoms to form corner-sharing NiO6 octahedra. The corner-sharing octahedral tilt angles are 3°. There is two shorter (1.92 Å) and four longer (2.00 Å) Ni–O bond length. In the second Ni4+ site, Ni4+ is bonded to six O2- atoms to form corner-sharing NiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Ni–O bond distances ranging from 1.88–1.97 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ba2+, one Y3+, and two Ni4+ atoms. In the second O2- site, O2- is bonded in a distorted square co-planar geometry to two equivalent Ba2+, two equivalent Y3+, and two equivalent Ni4+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ba2+, two equivalent Y3+, and one Ni4+ atom. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to two Ba2+, two Y3+, and one Ni4+ atom. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to two Ba2+, two equivalent Y3+, and one Ni4+ atom.