Materials Data on Ba2Cu2HgO6 by Materials Project

Abstract

Ba2Cu2HgO6 crystallizes in the tetragonal P4mm space group. The structure is two-dimensional and consists of one Ba2Cu2HgO6 sheet oriented in the (0, 0, 1) direction. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.69 Å) and four longer (2.85 Å) Ba–O bond lengths. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.69 Å) and four longer (2.85 Å) Ba–O bond lengths. There are two inequivalent Cu3+ sites. In the first Cu3+ site, Cu3+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.90 Å. In the second Cu3+ site, Cu3+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.90 Å. Hg2+ is bonded in a linear geometry to two O2- atoms. There are one shorter (2.00 Å) and one longer (2.02 Å) Hg–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to four equivalent Ba2+ and one Hg2+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to four equivalent Ba2+ and one Hg2+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+ and two equivalent Cu3+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+ and two equivalent Cu3+ atoms.