Materials Data on Ba6Ca3Cu6Hg3O19 by Materials Project
Ba6Ca3Cu6Hg3O19 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first 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 2.68–2.95 Å. In the second 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 2.79–2.84 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 2.80–2.84 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 four shorter (2.47 Å) and four longer (2.50 Å) Ca–O bond lengths. There are three inequivalent Cu+2.33+ sites. In the first Cu+2.33+ site, Cu+2.33+ is bonded in a rectangular see-saw-like 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+2.33+ site, Cu+2.33+ is bonded in a square co-planar geometry to four O2- atoms. All Cu–O bond lengths are 1.94 Å. In the third Cu+2.33+ site, Cu+2.33+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There is two shorter (1.93 Å) and two longer (1.94 Å) Cu–O bond length. There are two inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (2.06 Å) and two longer (2.73 Å) Hg–O bond lengths. In the second Hg2+ site, 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 6-coordinate geometry to two Ba2+, two equivalent Ca2+, and two Cu+2.33+ atoms. In the second O2- site, O2- is bonded in a 6-coordinate geometry to two Ba2+, two Ca2+, and two Cu+2.33+ atoms. In the third O2- site, O2- is bonded to two Ba2+, two Ca2+, and two Cu+2.33+ atoms to form a mixture of distorted corner and face-sharing OBa2Ca2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–66°. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to four Ba2+ and one Hg2+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to four Ba2+ and one Hg2+ atom. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to four Ba2+ and one Hg2+ atom. In the seventh O2- site, O2- is bonded to two equivalent Ba2+ and four Hg2+ atoms to form corner-sharing OBa2Hg4 octahedra. The corner-sharing octahedral tilt angles are 0°.