Materials Data on Ba6Y2Co4O15 by Materials Project

Abstract

Ba6Y2Co4O15 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. there are four inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.70–3.17 Å. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.76–3.02 Å. In the third Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.79–3.15 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.60–3.20 Å. Y3+ is bonded to six O2- atoms to form YO6 octahedra that share corners with six CoO4 tetrahedra. There are a spread of Y–O bond distances ranging from 2.22–2.35 Å. There are two inequivalent Co3+ sites. In the first Co3+ site, Co3+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with four equivalent YO6 octahedra. The corner-sharing octahedra tilt angles range from 5–34°. There are a spread of Co–O bond distances ranging from 1.84–1.93 Å. In the second Co3+ site, Co3+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with two equivalent YO6 octahedra and a cornercorner with one CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 7–32°. There are a spread of Co–O bond distances ranging from 1.80–1.94 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to three Ba2+, one Y3+, and one Co3+ atom. In the second O2- site, O2- is bonded to four Ba2+, one Y3+, and one Co3+ atom to form distorted corner-sharing OBa4YCo octahedra. The corner-sharing octahedra tilt angles range from 54–63°. In the third O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+, one Y3+, and one Co3+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+, one Y3+, and one Co3+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three Ba2+ and one Co3+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+ and two equivalent Co3+ atoms. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+, one Y3+, and one Co3+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+, one Y3+, and one Co3+ atom.