Materials Data on Ba10Cu5O17 by Materials Project

Abstract

Ba10Cu5O17 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 to seven O2- atoms to form distorted BaO7 pentagonal bipyramids that share corners with two equivalent BaO7 pentagonal bipyramids, a cornercorner with one CuO5 square pyramid, an edgeedge with one BaO7 pentagonal bipyramid, and edges with two equivalent CuO5 square pyramids. There are a spread of Ba–O bond distances ranging from 2.67–2.90 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 2.70–2.98 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 2.71–2.98 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 2.71–2.96 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 2.72–2.99 Å. There are three inequivalent Cu+2.80+ sites. In the first Cu+2.80+ site, Cu+2.80+ is bonded to five O2- atoms to form CuO5 square pyramids that share corners with two equivalent CuO5 square pyramids and edges with two equivalent BaO7 pentagonal bipyramids. There are a spread of Cu–O bond distances ranging from 1.91–2.39 Å. In the second Cu+2.80+ site, Cu+2.80+ is bonded to five O2- atoms to form CuO5 square pyramids that share a cornercorner with one BaO7 pentagonal bipyramid and corners with three CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.94–2.08 Å. In the third Cu+2.80+ site, Cu+2.80+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.88 Å) and two longer (1.92 Å) Cu–O bond length. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded to five Ba2+ and one Cu+2.80+ atom to form distorted OBa5Cu octahedra that share corners with twelve OBa5Cu octahedra and faces with two equivalent OBa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–59°. In the second O2- site, O2- is bonded in a 6-coordinate geometry to five Ba2+ and one Cu+2.80+ atom. In the third O2- site, O2- is bonded in a 6-coordinate geometry to five Ba2+ and one Cu+2.80+ atom. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to five Ba2+ and one Cu+2.80+ atom. In the fifth O2- site, O2- is bonded to four Ba2+ and two Cu+2.80+ atoms to form distorted OBa4Cu2 octahedra that share corners with three equivalent OBa5Cu octahedra and faces with four OBa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 47–57°. In the sixth O2- site, O2- is bonded to four Ba2+ and two Cu+2.80+ atoms to form distorted OBa4Cu2 octahedra that share corners with five OBa5Cu octahedra, edges with two OBa4Cu2 octahedra, and faces with two equivalent OBa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 2–59°. In the seventh O2- site, O2- is bonded to four Ba2+ and two equivalent Cu+2.80+ atoms to form OBa4Cu2 octahedra that share corners with four OBa5Cu octahedra, edges with two equivalent OBa4Cu2 octahedra, and faces with two equivalent OBa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 2–47°. In the eighth O2- site, O2- is bonded to four Ba2+ and two Cu+2.80+ atoms to form distorted OBa4Cu2 octahedra that share corners with four OBa5Cu octahedra, edges with two OBa4Cu2 octahedra, and faces with three OBa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–57°. In the ninth O2- site, O2- is bonded in a 6-coordinate geometry to five Ba2+ and one Cu+2.80+ atom.