Materials Data on Ba4Y2Cu6O13 by Materials Project

Abstract

Ba4Y2Cu6O13 crystallizes in the orthorhombic Fmmm space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.72–3.03 Å. Y3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.40–2.44 Å. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to five O2- atoms to form distorted corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.94–2.56 Å. In the second Cu2+ site, Cu2+ is bonded in a T-shaped geometry to three O2- atoms. There is two shorter (1.83 Å) and one longer (1.90 Å) Cu–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+ and two equivalent Cu2+ atoms. In the second O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Y3+, and two equivalent Cu2+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, two equivalent 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 equivalent Cu2+ atoms. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to four equivalent Ba2+ and two Cu2+ atoms.