DOI: 10.17188/1719622
title: Materials Data on Ba6Y3Co3(Cu3O11)2 by Materials Project

description: Ba6Y3Co3(Cu3O11)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.80–3.08 Å. In the second 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 2.70–3.04 Å. In the third Ba2+ site, Ba2+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.80–3.08 Å. There are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.40–2.45 Å. In the second Y3+ site, Y3+ is bonded in a body-centered cubic geometry to eight O2- atoms. All Y–O bond lengths are 2.42 Å. There are two inequivalent Co+3.67+ sites. In the first Co+3.67+ site, Co+3.67+ is bonded to five O2- atoms to form CoO5 square pyramids that share corners with two equivalent CoO5 square pyramids and corners with two CuO5 square pyramids. There are a spread of Co–O bond distances ranging from 1.82–1.98 Å. In the second Co+3.67+ site, Co+3.67+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.83 Å) and two longer (1.85 Å) Co–O bond length. There are three inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.97–2.30 Å. In the second Cu2+ site, Cu2+ is bonded to five O2- atoms to form CuO5 square pyramids that share a cornercorner with one CoO5 square pyramid and corners with four CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.96–2.43 Å. In the third Cu2+ site, Cu2+ is bonded to five O2- atoms to form CuO5 square pyramids that share a cornercorner with one CoO5 square pyramid and corners with four CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.96–2.43 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+, two Y3+, and two equivalent Cu2+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+, two equivalent Y3+, and two equivalent Cu2+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+, two Y3+, and two equivalent Cu2+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, two equivalent Y3+, and two Cu2+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, two equivalent Y3+, and two Cu2+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, two equivalent Y3+, and two Cu2+ atoms. In the seventh O2- site, O2- is bonded to four Ba2+, one Co+3.67+, and one Cu2+ atom to form a mixture of distorted edge and corner-sharing OBa4CoCu octahedra. The corner-sharing octahedral tilt angles are 0°. In the eighth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+, one Co+3.67+, and one Cu2+ atom. In the ninth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+, one Co+3.67+, and one Cu2+ atom. In the tenth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two Co+3.67+ atoms. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+ and two equivalent Co+3.67+ atoms.