Materials Data on Ba4Y2FeCu5O14 by Materials Project

Dataset · Sat May 02 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1707363· OSTI ID:1707363

Ba4Y2FeCu5O14 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.75–3.11 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 2.40–2.42 Å. Fe3+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.87 Å) and two longer (1.97 Å) Fe–O bond length. There are three inequivalent Cu+2.20+ sites. In the first 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 1.94–2.40 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 1.95–2.42 Å. In the third Cu+2.20+ site, Cu+2.20+ 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. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to four equivalent Ba2+, one Fe3+, and one Cu+2.20+ atom. In the second O2- site, O2- is bonded to four equivalent 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 0–15°. In the third O2- site, O2- is bonded to four equivalent Ba2+, one Fe3+, and one Cu+2.20+ atom to form a mixture of distorted edge and corner-sharing OBa4FeCu octahedra. The corner-sharing octahedra tilt angles range from 0–15°. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, two equivalent Y3+, and two equivalent Cu+2.20+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, two equivalent Y3+, and two equivalent Cu+2.20+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, two equivalent Y3+, and two Cu+2.20+ atoms.

• Research Organization: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
• Sponsoring Organization: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
• Contributing Organization: The Materials Project; MIT; UC Berkeley; Duke; U Louvain
• DOE Contract Number: AC02-05CH11231
• OSTI ID: 1707363
• Report Number(s): mp-1228213
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Ba-Cu-Fe-O-Y
Ba4Y2FeCu5O14
crystal structure