Materials Data on Ba10CaY4(Cu3O7)5 by Materials Project

Abstract

Ba10CaY4(Cu3O7)5 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 2.75–3.04 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 2.75–3.04 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 2.75–3.04 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 2.75–3.04 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 2.76–3.02 Å. Ca2+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.47 Å) and four longer (2.49 Å) Ca–O bond lengths. There are two 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 2.39–2.43 Å. In the second 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 2.37–2.42 Å. There are eight inequivalent Cu+2.40+ sites. In the first Cu+2.40+ site, Cu+2.40+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.93–2.32 Å. In the second Cu+2.40+ site, Cu+2.40+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.93–2.32 Å. In the third Cu+2.40+ site, Cu+2.40+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.93–2.33 Å. In the fourth Cu+2.40+ site, Cu+2.40+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.94–2.32 Å. In the fifth Cu+2.40+ site, Cu+2.40+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.93–2.32 Å. In the sixth Cu+2.40+ site, Cu+2.40+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.88 Å) and two longer (1.95 Å) Cu–O bond length. In the seventh Cu+2.40+ site, Cu+2.40+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.88–1.96 Å. In the eighth Cu+2.40+ site, Cu+2.40+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.87–1.96 Å. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded to four Ba2+ and two Cu+2.40+ atoms to form a mixture of distorted edge and corner-sharing OBa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–13°. In the second O2- site, O2- is bonded to four Ba2+ and two Cu+2.40+ atoms to form a mixture of distorted edge and corner-sharing OBa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–13°. In the third O2- site, O2- is bonded to four Ba2+ and two Cu+2.40+ atoms to form a mixture of distorted edge and corner-sharing OBa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–13°. In the fourth O2- site, O2- is bonded to four Ba2+ and two Cu+2.40+ atoms to form a mixture of distorted edge and corner-sharing OBa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–12°. In the fifth O2- site, O2- is bonded to four Ba2+ and two Cu+2.40+ atoms to form a mixture of distorted edge and corner-sharing OBa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–13°. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+, two equivalent Y3+, and two Cu+2.40+ atoms. In the seventh O2- site, O2- is bonded in a 6-coordinate geometry to two Ba2+, one Ca2+, one Y3+, and two Cu+2.40+ atoms. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+, two Y3+, and two Cu+2.40+ atoms. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+, two Y3+, and two Cu+2.40+ atoms. In the tenth O2- site, O2- is bonded in a 6-coordinate geometry to two Ba2+, one Ca2+, one Y3+, and two Cu+2.40+ atoms. In the eleventh O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two Cu+2.40+ atoms. In the twelfth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two Cu+2.40+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two equivalent Cu+2.40+ atoms. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+, one Ca2+, one Y3+, and two Cu+2.40+ atoms. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+, two Y3+, and two Cu+2.40+ atoms. In the sixteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+, two equivalent Y3+, and two Cu+2.40+ atoms. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+, two Y3+, and two Cu+2.40+ atoms. In the eighteenth O2- site, O2- is bonded in a 6-coordinate geometry to two Ba2+, one Ca2+, one Y3+, and two Cu+2.40+ atoms.