Materials Data on Ba4Y2Cu5O14 by Materials Project
Ba4Y2Cu5O14 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two 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 2.81–3.15 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 2.77–3.07 Å. Y3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.34–2.52 Å. There are five inequivalent Cu+2.80+ sites. In the first Cu+2.80+ site, Cu+2.80+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.82–1.95 Å. In the second Cu+2.80+ site, Cu+2.80+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.84–1.95 Å. In the third Cu+2.80+ site, Cu+2.80+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.96–2.40 Å. In the fourth Cu+2.80+ site, Cu+2.80+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are four shorter (1.95 Å) and one longer (2.46 Å) Cu–O bond lengths. In the fifth Cu+2.80+ site, Cu+2.80+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. All Cu–O bond lengths are 1.84 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ba2+, two equivalent Y3+, and one Cu+2.80+ atom. In the second O2- site, O2- is bonded in a 6-coordinate geometry to four equivalent Ba2+ and two Cu+2.80+ atoms. In the third O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Y3+, and two Cu+2.80+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two Cu+2.80+ atoms. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ba2+, two equivalent Y3+, and one Cu+2.80+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to four equivalent Ba2+ and one Cu+2.80+ atom. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ba2+, two equivalent Y3+, and one Cu+2.80+ atom. In the eighth O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Y3+, and two Cu+2.80+ atoms. In the ninth O2- site, O2- is bonded to four equivalent Ba2+ and two Cu+2.80+ atoms to form distorted corner-sharing OBa4Cu2 octahedra. The corner-sharing octahedral tilt angles are 15°. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to four equivalent Ba2+ and one Cu+2.80+ atom. In the eleventh O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Y3+, and two Cu+2.80+ atoms.
- Research Organization:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Contributing Organization:
- MIT; UC Berkeley; Duke; U Louvain
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- OSTI ID:
- 1301491
- Report Number(s):
- mp-772817
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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