Materials Data on Sr7Cu2HgBiSbO15 by Materials Project

Abstract

HgBiSr7Cu2SbO15 is (La,Ba)CuO4-derived structured and crystallizes in the orthorhombic Pmma space group. The structure is three-dimensional. there are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.62–2.79 Å. In the second Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.63–2.91 Å. In the third Sr2+ site, Sr2+ is bonded to six O2- atoms to form SrO6 octahedra that share corners with two equivalent SrO6 octahedra and corners with two equivalent SbO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Sr–O bond distances ranging from 2.47–2.70 Å. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share a cornercorner with one CuO6 octahedra and corners with three equivalent SbO6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Cu–O bond distances ranging from 1.89–2.37 Å. In the second Cu2+ site, Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share a cornercorner with one SbO6 octahedra and corners with three CuO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Cu–O bond distances ranging from 1.89–2.46 Å. Hg2+ is bonded in a distorted linear geometry to four O2- atoms. There are two shorter (2.05 Å) and two longer (3.04 Å) Hg–O bond lengths. Bi5+ is bonded in a distorted see-saw-like geometry to four O2- atoms. All Bi–O bond lengths are 2.15 Å. Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent SrO6 octahedra and corners with four CuO6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Sb–O bond distances ranging from 1.97–2.04 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four equivalent Sr2+, one Cu2+, and one Hg2+ atom. In the second O2- site, O2- is bonded to four equivalent Sr2+, one Cu2+, and one Sb5+ atom to form distorted OSr4CuSb octahedra that share corners with two OSr4Cu2 octahedra, edges with two equivalent OSr4Cu2 octahedra, and faces with four OSr5Sb octahedra. The corner-sharing octahedral tilt angles are 0°. In the third O2- site, O2- is bonded in a distorted linear geometry to four Sr2+, one Cu2+, and one Sb5+ atom. In the fourth O2- site, O2- is bonded to four equivalent Sr2+ and two Cu2+ atoms to form distorted OSr4Cu2 octahedra that share corners with six OSr4CuSb octahedra, edges with two equivalent OSr4CuSb octahedra, and faces with two equivalent OSr4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–59°. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+, one Hg2+, and one Bi5+ atom. In the sixth O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+, one Cu2+, and one Bi5+ atom. In the seventh O2- site, O2- is bonded to four equivalent Sr2+ and two equivalent Cu2+ atoms to form distorted OSr4Cu2 octahedra that share corners with six OSr5Sb octahedra and faces with four OSr4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–57°. In the eighth O2- site, O2- is bonded to five Sr2+ and one Sb5+ atom to form distorted OSr5Sb octahedra that share corners with ten OSr4Cu2 octahedra and faces with two OSr4CuSb octahedra. The corner-sharing octahedra tilt angles range from 2–59°. In the ninth O2- site, O2- is bonded to four equivalent Sr2+, one Cu2+, and one Sb5+ atom to form distorted OSr4CuSb octahedra that share corners with six OSr4CuSb octahedra, edges with two equivalent OSr4CuSb octahedra, and faces with two equivalent OSr5Sb octahedra. The corner-sharing octahedra tilt angles range from 0–57°. In the tenth O2- site, O2- is bonded in a distorted square co-planar geometry to four Sr2+ atoms.