Materials Data on Ba8Ca4Cu8Hg4O25 by Materials Project

Abstract

Ba8Ca4Cu8Hg4O25 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 2.79–2.85 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 2.68–2.96 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 2.80–2.86 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 2.80–2.86 Å. There are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.48–2.51 Å. In the second Ca2+ site, Ca2+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.48–2.51 Å. There are two inequivalent Cu+2.25+ sites. In the first Cu+2.25+ site, Cu+2.25+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.93 Å) and two longer (1.94 Å) Cu–O bond length. In the second Cu+2.25+ site, Cu+2.25+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.93 Å) and two longer (1.94 Å) Cu–O bond length. Hg2+ is bonded in a T-shaped geometry to three O2- atoms. There are two shorter (2.05 Å) and one longer (2.63 Å) Hg–O bond lengths. There are nine 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 an octahedral geometry to two equivalent Ba2+ and four equivalent Hg2+ atoms. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to two Ba2+, two Ca2+, and two Cu+2.25+ atoms. In the fifth O2- site, O2- is bonded to two Ba2+, two Ca2+, and two Cu+2.25+ atoms to form a mixture of distorted face, edge, and corner-sharing OBa2Ca2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 66–67°. In the sixth O2- site, O2- is bonded to two Ba2+, two equivalent Ca2+, and two equivalent Cu+2.25+ atoms to form a mixture of distorted face, edge, and corner-sharing OBa2Ca2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–66°. In the seventh O2- site, O2- is bonded in a 6-coordinate geometry to two Ba2+, two equivalent Ca2+, and two equivalent Cu+2.25+ atoms. In the eighth O2- site, O2- is bonded in a 6-coordinate geometry to two Ba2+, two Ca2+, and two equivalent Cu+2.25+ atoms. In the ninth O2- site, O2- is bonded to two Ba2+, two Ca2+, and two equivalent Cu+2.25+ atoms to form a mixture of distorted face, edge, and corner-sharing OBa2Ca2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–67°.