Materials Data on Sr8Cu8O17 by Materials Project

Abstract

Sr8Cu8O17 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.56–2.68 Å. In the second Sr2+ site, Sr2+ is bonded in a distorted q6 geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.66–2.70 Å. In the third Sr2+ site, Sr2+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.56–2.67 Å. There are four inequivalent Cu+2.25+ sites. In the first Cu+2.25+ site, Cu+2.25+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There is two shorter (1.92 Å) and two longer (1.95 Å) Cu–O bond length. In the second Cu+2.25+ site, Cu+2.25+ is bonded in a square co-planar geometry to four O2- atoms. There is one shorter (1.91 Å) and three longer (1.96 Å) Cu–O bond length. In the third Cu+2.25+ site, Cu+2.25+ is bonded in a square co-planar geometry to four O2- atoms. There is one shorter (1.92 Å) and three longer (1.96 Å) Cu–O bond length. In the fourth Cu+2.25+ site, Cu+2.25+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.86–2.07 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded to four Sr2+ and two Cu+2.25+ atoms to form a mixture of distorted corner, edge, and face-sharing OSr4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 1–68°. In the second O2- site, O2- is bonded to four Sr2+ and two Cu+2.25+ atoms to form a mixture of distorted corner, edge, and face-sharing OSr4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–68°. In the third O2- site, O2- is bonded to four Sr2+ and two Cu+2.25+ atoms to form a mixture of distorted corner, edge, and face-sharing OSr4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–68°. In the fourth O2- site, O2- is bonded to four Sr2+ and two Cu+2.25+ atoms to form a mixture of distorted corner, edge, and face-sharing OSr4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–67°. In the fifth O2- site, O2- is bonded in a distorted linear geometry to four equivalent Sr2+ and two equivalent Cu+2.25+ atoms. In the sixth O2- site, O2- is bonded to four Sr2+ and two Cu+2.25+ atoms to form a mixture of distorted corner, edge, and face-sharing OSr4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–68°. In the seventh O2- site, O2- is bonded to four Sr2+ and two Cu+2.25+ atoms to form a mixture of distorted corner, edge, and face-sharing OSr4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–68°.