DOI: 10.17188/1655526
title: Materials Data on Ba10Y5Cu15O34 by Materials Project

description: Ba10Y5Cu15O34 is Pb (Zr_0.50 Ti_0.48) O_3-derived structured and 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 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.72–3.36 Å. In the second Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.74–3.31 Å. In the third Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.71–3.37 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.74–3.40 Å. In the fifth Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.72–3.40 Å. There are three inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Y–O bond distances ranging from 2.17–2.40 Å. In the second Y3+ site, Y3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Y–O bond distances ranging from 2.24–2.41 Å. In the third Y3+ site, Y3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Y–O bond distances ranging from 2.25–2.41 Å. There are eight inequivalent Cu+2.20+ sites. In the first Cu+2.20+ site, Cu+2.20+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Cu–O bond distances ranging from 1.85–1.96 Å. In the second Cu+2.20+ site, Cu+2.20+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.78–2.46 Å. In the third Cu+2.20+ site, Cu+2.20+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.82–2.06 Å. In the fourth Cu+2.20+ site, Cu+2.20+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.81–2.06 Å. In the fifth Cu+2.20+ site, Cu+2.20+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.78–2.46 Å. In the sixth Cu+2.20+ site, Cu+2.20+ is bonded to five O2- atoms to form distorted CuO5 trigonal bipyramids that share corners with two equivalent CuO6 octahedra and a cornercorner with one CuO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 5–17°. There are a spread of Cu–O bond distances ranging from 1.84–2.17 Å. In the seventh Cu+2.20+ site, Cu+2.20+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share a cornercorner with one CuO6 octahedra and corners with two equivalent CuO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 0°. There are a spread of Cu–O bond distances ranging from 1.82–2.70 Å. In the eighth Cu+2.20+ site, Cu+2.20+ is bonded in a distorted square co-planar geometry to four O2- atoms. There is two shorter (1.83 Å) and two longer (1.99 Å) Cu–O bond length. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded to four Ba2+ and two Cu+2.20+ atoms to form a mixture of distorted corner and face-sharing OBa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 59–62°. In the second O2- site, O2- is bonded in a 1-coordinate geometry to four Ba2+ and one Cu+2.20+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to four Ba2+ and two Cu+2.20+ atoms. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to four Ba2+ and one Cu+2.20+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to four Ba2+ and two Cu+2.20+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+ and two Cu+2.20+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+ and two Cu+2.20+ atoms. In the eighth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two equivalent Cu+2.20+ atoms. In the ninth O2- site, O2- is bonded to four Ba2+ and two equivalent Cu+2.20+ atoms to form a mixture of distorted edge, corner, and face-sharing OBa4Cu2 octahedra. The corner-sharing octahedral tilt angles are 14°. In the tenth O2- site, O2- is bonded to four Ba2+ and two Cu+2.20+ atoms to form a mixture of distorted edge, corner, and face-sharing OBa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 2–62°. In the eleventh O2- site, O2- is bonded to four Ba2+ and two Cu+2.20+ atoms to form a mixture of distorted edge and corner-sharing OBa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Y3+ and two Cu+2.20+ atoms. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Y3+ and two Cu+2.20+ atoms. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+, two Y3+, and two Cu+2.20+ atoms. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+, two Y3+, and two Cu+2.20+ atoms. In the sixteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+, two equivalent Y3+, and two Cu+2.20+ atoms. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+, two Y3+, and two Cu+2.20+ atoms. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+, two Y3+, and two Cu+2.20+ atoms.