Materials Data on Ba6Ca6Cu9Hg3O25 by Materials Project

Ba6Ca6Cu9Hg3O25 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 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.79–2.86 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 2.79–2.86 Å. In the third 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 2.68–2.98 Å. There are three 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 2.46–2.55 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 2.46–2.55 Å. In the third Ca2+ site, Ca2+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.46 Å) and four longer (2.57 Å) Ca–O bond lengths. There are five inequivalent Cu+2.22+ sites. In the first Cu+2.22+ site, Cu+2.22+ is bonded in a square co-planar geometry to five O2- atoms. There are four shorter (1.94 Å) and one longer (2.80 Å) Cu–O bond lengths. In the second Cu+2.22+ site, Cu+2.22+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There is two shorter (1.93 Å) and two longer (1.95 Å) Cu–O bond length. In the third Cu+2.22+ site, Cu+2.22+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There is two shorter (1.93 Å) and two longer (1.95 Å) Cu–O bond length. In the fourth Cu+2.22+ site, Cu+2.22+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. All Cu–O bond lengths are 1.94 Å. In the fifth Cu+2.22+ site, Cu+2.22+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.94 Å. 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 (2.75 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 (2.06 Å) and one longer (2.65 Å) Hg–O bond lengths. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to two Ba2+, two Ca2+, and two Cu+2.22+ atoms. In the second O2- site, O2- is bonded to two Ba2+, two Ca2+, and two Cu+2.22+ atoms to form distorted OBa2Ca2Cu2 octahedra that share corners with six OCa4Cu2 octahedra, an edgeedge with one OCa4Cu2 octahedra, and faces with two equivalent OBa2Ca2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 2–66°. In the third O2- site, O2- is bonded in a 6-coordinate geometry to two Ba2+, two Ca2+, and two Cu+2.22+ atoms. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to four Ba2+, one Cu+2.22+, and one Hg2+ atom. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to four Ba2+ and one Hg2+ atom. In the sixth O2- site, O2- is bonded to four Ca2+ and two Cu+2.22+ atoms to form distorted OCa4Cu2 octahedra that share corners with six OCa4Cu2 octahedra, edges with three OBa2Ca2Cu2 octahedra, and faces with four OCa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–66°. In the seventh O2- site, O2- is bonded to four Ca2+ and two equivalent Cu+2.22+ atoms to form distorted OCa4Cu2 octahedra that share corners with six OBa2Ca2Cu2 octahedra, edges with two equivalent OCa4Cu2 octahedra, and faces with four OCa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–66°. In the eighth 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°.