Materials Data on Ba2YCu3SO6 by Materials Project

Abstract

YBa2Cu3O6S crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. Ba2+ is bonded in a 10-coordinate geometry to two equivalent S2- and eight O2- atoms. Both Ba–S bond lengths are 3.11 Å. There are a spread of Ba–O bond distances ranging from 2.86–3.06 Å. Y3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.40 Å) and four longer (2.50 Å) Y–O bond lengths. There are two inequivalent Cu+2.33+ sites. In the first Cu+2.33+ site, Cu+2.33+ 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 1.92–2.54 Å. In the second Cu+2.33+ site, Cu+2.33+ is bonded in a square co-planar geometry to two equivalent S2- and two equivalent O2- atoms. Both Cu–S bond lengths are 2.07 Å. Both Cu–O bond lengths are 1.91 Å. S2- is bonded in a distorted linear geometry to four equivalent Ba2+ and two equivalent Cu+2.33+ atoms. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, two equivalent Y3+, and two equivalent Cu+2.33+ atoms. In the second O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Y3+, and two equivalent Cu+2.33+ atoms. In the third O2- site, O2- is bonded in a 1-coordinate geometry to four equivalent Ba2+ and two Cu+2.33+ atoms.