Materials Data on Ba8Y4(Cu4O9)3 by Materials Project

Ba8Y4(Cu4O9)3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are four 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 2.74–3.03 Å. In the second 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 2.74–3.02 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 2.77–3.07 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 2.77–3.07 Å. There are three inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.41–2.45 Å. In the second Y3+ site, Y3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.41 Å) and four longer (2.44 Å) Y–O bond lengths. In the third Y3+ site, Y3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.40–2.44 Å. There are four inequivalent Cu+2.17+ sites. In the first Cu+2.17+ site, Cu+2.17+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.95–2.37 Å. In the second Cu+2.17+ site, Cu+2.17+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.95–2.45 Å. In the third Cu+2.17+ site, Cu+2.17+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.89 Å) and two longer (1.97 Å) Cu–O bond length. In the fourth Cu+2.17+ site, Cu+2.17+ is bonded in a T-shaped geometry to three O2- atoms. There is two shorter (1.83 Å) and one longer (1.89 Å) Cu–O bond length. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+, two Y3+, and two equivalent Cu+2.17+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+, two Y3+, and two equivalent Cu+2.17+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+, two Y3+, and two equivalent Cu+2.17+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+, two Y3+, and two equivalent Cu+2.17+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+, two equivalent Y3+, and two Cu+2.17+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+, two Y3+, and two Cu+2.17+ atoms. In the seventh O2- site, O2- is bonded to four Ba2+ and two Cu+2.17+ atoms to form a mixture of distorted edge and corner-sharing OBa4Cu2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the eighth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Cu+2.17+ atoms. In the ninth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two equivalent Cu+2.17+ atoms. In the tenth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two equivalent Cu+2.17+ atoms.