Materials Data on Ba10Er5Cu15O34 by Materials Project

Ba10Er5Cu15O34 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 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.72–3.03 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 2.75–3.08 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 2.77–3.08 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 2.75–3.08 Å. In the fifth 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 2.72–3.03 Å. There are three inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Er–O bond distances ranging from 2.37–2.41 Å. In the second Er3+ site, Er3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Er–O bond distances ranging from 2.38–2.42 Å. In the third Er3+ site, Er3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.38 Å) and four longer (2.41 Å) Er–O bond lengths. There are eight inequivalent Cu+2.20+ sites. In the first Cu+2.20+ site, Cu+2.20+ is bonded to five O2- atoms to form distorted corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.93–2.46 Å. In the second Cu+2.20+ site, Cu+2.20+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.93–2.36 Å. In the third Cu+2.20+ site, Cu+2.20+ is bonded to five O2- atoms to form distorted corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.94–2.46 Å. In the fourth Cu+2.20+ site, Cu+2.20+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.94–2.35 Å. In the fifth Cu+2.20+ site, Cu+2.20+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.94–2.35 Å. In the sixth Cu+2.20+ site, Cu+2.20+ is bonded in a T-shaped geometry to three O2- atoms. There is two shorter (1.82 Å) and one longer (1.97 Å) Cu–O bond length. In the seventh Cu+2.20+ site, Cu+2.20+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.89 Å) and two longer (1.91 Å) Cu–O bond length. In the eighth 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 1.88–1.98 Å. There are seventeen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+, two Er3+, and two Cu+2.20+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+, two Er3+, and two Cu+2.20+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+, two Er3+, and two Cu+2.20+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+, two equivalent Er3+, and two Cu+2.20+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+, two Er3+, and two Cu+2.20+ atoms. In the sixth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Cu+2.20+ atoms. In the seventh 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 0–11°. In the eighth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Cu+2.20+ atoms. In the ninth 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 2–11°. In the tenth 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 2–11°. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+, two Er3+, and two Cu+2.20+ atoms. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+, two equivalent Er3+, and two Cu+2.20+ atoms. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+, two Er3+, and two Cu+2.20+ atoms. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+, two Er3+, and two Cu+2.20+ atoms. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+, two Er3+, and two Cu+2.20+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two Cu+2.20+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two Cu+2.20+ atoms.