DOI: 10.17188/1723185
title: Materials Data on Ba6Ca12Cu15Hg3O37 by Materials Project

description: Ba6Ca12Cu15Hg3O37 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 2.65–2.95 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 2.78–2.83 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 2.77–2.83 Å. There are six 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 2.42–2.57 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 2.42–2.55 Å. In the third 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 2.42–2.55 Å. In the fourth 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 2.49–2.53 Å. In the fifth Ca2+ site, Ca2+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.49 Å) and four longer (2.52 Å) Ca–O bond lengths. In the sixth Ca2+ site, Ca2+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.49 Å) and four longer (2.52 Å) Ca–O bond lengths. There are eight inequivalent Cu+2.13+ sites. In the first Cu+2.13+ site, Cu+2.13+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. All Cu–O bond lengths are 1.93 Å. In the second Cu+2.13+ site, Cu+2.13+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There is two shorter (1.92 Å) and two longer (1.93 Å) Cu–O bond length. In the third Cu+2.13+ site, Cu+2.13+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. All Cu–O bond lengths are 1.93 Å. In the fourth Cu+2.13+ site, Cu+2.13+ is bonded in a rectangular see-saw-like geometry to five O2- atoms. There are a spread of Cu–O bond distances ranging from 1.92–2.79 Å. In the fifth Cu+2.13+ site, Cu+2.13+ is bonded in a distorted square co-planar geometry to five O2- atoms. There are four shorter (1.93 Å) and one longer (2.76 Å) Cu–O bond lengths. In the sixth Cu+2.13+ site, Cu+2.13+ is bonded in a rectangular see-saw-like geometry to five O2- atoms. There are a spread of Cu–O bond distances ranging from 1.92–2.79 Å. In the seventh Cu+2.13+ site, Cu+2.13+ is bonded in a square co-planar geometry to four O2- atoms. All Cu–O bond lengths are 1.93 Å. In the eighth Cu+2.13+ site, Cu+2.13+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.93 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 (2.73 Å) Hg–O bond lengths. In the second Hg2+ site, Hg2+ is bonded in a T-shaped geometry to three O2- atoms. There are a spread of Hg–O bond distances ranging from 2.04–2.64 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to four Ba2+, one Cu+2.13+, and one Hg2+ atom. In the second O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+, one Cu+2.13+, and one Hg2+ atom. In the third O2- site, O2- is bonded to four Ca2+ and two Cu+2.13+ atoms to form distorted OCa4Cu2 octahedra that share corners with ten OBa2Ca2Cu2 octahedra, edges with three OCa4Cu2 octahedra, and faces with four OCa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 1–66°. In the fourth O2- site, O2- is bonded to four Ca2+ and two Cu+2.13+ atoms to form distorted OCa4Cu2 octahedra that share corners with ten OBa2Ca2Cu2 octahedra, edges with three OCa4Cu2 octahedra, and faces with four OCa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 1–66°. In the fifth O2- site, O2- is bonded to four Ca2+ and two Cu+2.13+ atoms to form distorted OCa4Cu2 octahedra that share corners with ten OBa2Ca2Cu2 octahedra, edges with four OBa2Ca2Cu2 octahedra, and faces with four OCa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 1–66°. In the sixth O2- site, O2- is bonded to four Ca2+ and two equivalent Cu+2.13+ atoms to form a mixture of corner, edge, and face-sharing 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 Cu+2.13+ atoms to form a mixture of corner, edge, and face-sharing OCa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–66°. In the eighth O2- site, O2- is bonded in a 6-coordinate geometry to two Ba2+, two Ca2+, and two Cu+2.13+ atoms. In the ninth O2- site, O2- is bonded in a 6-coordinate geometry to two Ba2+, two Ca2+, and two Cu+2.13+ atoms. In the tenth O2- site, O2- is bonded to two Ba2+, two Ca2+, and two Cu+2.13+ 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 3–66°. In the eleventh 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°.