Materials Data on Ba8Cu4Hg4O17 by Materials Project

Abstract

Ba8Cu4Hg4O17 crystallizes in the monoclinic C2/m 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 2.77–2.85 Å. In the second 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 2.70–2.90 Å. In the third 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 2.78–2.85 Å. In the fourth 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 2.79–2.86 Å. There are two inequivalent Cu+2.50+ sites. In the first Cu+2.50+ site, Cu+2.50+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.92–1.95 Å. In the second Cu+2.50+ site, Cu+2.50+ is bonded in a square co-planar geometry to four O2- atoms. All Cu–O bond lengths are 1.94 Å. Hg2+ is bonded in a T-shaped geometry to three O2- atoms. There are two shorter (2.05 Å) and one longer (2.66 Å) Hg–O bond lengths. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to four Ba2+ and one Hg2+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to four Ba2+ and one Hg2+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two Cu+2.50+ atoms. In the fourth O2- site, O2- is bonded in a distorted octahedral geometry to four Ba2+ and two equivalent Cu+2.50+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two equivalent Cu+2.50+ atoms. In the sixth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two equivalent Cu+2.50+ atoms. In the seventh O2- site, O2- is bonded in an octahedral geometry to two equivalent Ba2+ and four equivalent Hg2+ atoms.