Materials Data on Ba2(CuO2)3 by Materials Project

Abstract

Ba2Cu3O6 crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. there are four inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ba–O bond distances ranging from 2.67–2.77 Å. In the second Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ba–O bond distances ranging from 2.66–2.81 Å. In the third Ba2+ site, Ba2+ is bonded in a distorted hexagonal bipyramidal geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.69–2.99 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 4-coordinate geometry to four O2- atoms. All Ba–O bond lengths are 2.62 Å. There are four inequivalent Cu+2.67+ sites. In the first Cu+2.67+ site, Cu+2.67+ is bonded in a square co-planar geometry to four O2- atoms. All Cu–O bond lengths are 1.88 Å. In the second Cu+2.67+ site, Cu+2.67+ is bonded in a square co-planar geometry to four O2- atoms. There is one shorter (1.87 Å) and three longer (1.88 Å) Cu–O bond length. In the third Cu+2.67+ site, Cu+2.67+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.87 Å) and two longer (1.89 Å) Cu–O bond length. In the fourth Cu+2.67+ site, Cu+2.67+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.87 Å) and two longer (1.88 Å) Cu–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+ and two Cu+2.67+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+ and two Cu+2.67+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+ and two equivalent Cu+2.67+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+ and two Cu+2.67+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+ and two equivalent Cu+2.67+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+ and two Cu+2.67+ atoms.