Materials Data on Ba10Cu5Hg5O21 by Materials Project

Abstract

Ba10Cu5Hg5O21 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are five 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 2.71–2.94 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 2.75–2.89 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 2.74–2.88 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 2.75–2.89 Å. In the fifth 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 2.77–2.89 Å. There are three inequivalent Cu+2.40+ sites. In the first Cu+2.40+ site, Cu+2.40+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.90–1.99 Å. In the second Cu+2.40+ site, Cu+2.40+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.92 Å) and two longer (1.95 Å) Cu–O bond length. In the third Cu+2.40+ site, Cu+2.40+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.91–1.96 Å. There are three inequivalent Hg2+ sites. In the first 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. 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 (2.64 Å) Hg–O bond lengths. In the third Hg2+ site, Hg2+ is bonded in a linear geometry to two equivalent O2- atoms. Both Hg–O bond lengths are 2.01 Å. There are twelve 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 a 5-coordinate geometry to four Ba2+ and one Hg2+ atom. 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 distorted linear geometry to four Ba2+ and two Cu+2.40+ atoms. In the seventh O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two Cu+2.40+ atoms. In the eighth O2- site, O2- is bonded to four Ba2+ and two equivalent Cu+2.40+ atoms to form distorted face-sharing OBa4Cu2 octahedra. In the ninth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two equivalent Cu+2.40+ atoms. In the tenth O2- site, O2- is bonded to four Ba2+ and two Cu+2.40+ atoms to form a mixture of distorted edge and face-sharing OBa4Cu2 octahedra. In the eleventh O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two Cu+2.40+ atoms. In the twelfth O2- site, O2- is bonded in an octahedral geometry to two equivalent Ba2+ and four Hg2+ atoms.