Materials Data on Ba2Cu2O5 by Materials Project

Dataset · Tue Jul 14 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1475742· OSTI ID:1475742

Ba2Cu2O5 crystallizes in the monoclinic C2 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 2.73–3.27 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 2.73–3.27 Å. There are three inequivalent Cu3+ sites. In the first Cu3+ site, Cu3+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with four equivalent CuO6 octahedra and corners with two equivalent CuO4 trigonal pyramids. The corner-sharing octahedral tilt angles are 2°. There are a spread of Cu–O bond distances ranging from 2.01–2.46 Å. In the second Cu3+ site, Cu3+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with four equivalent CuO6 octahedra and corners with two equivalent CuO4 trigonal pyramids. The corner-sharing octahedral tilt angles are 2°. There are a spread of Cu–O bond distances ranging from 2.01–2.46 Å. In the third Cu3+ site, Cu3+ is bonded to four O2- atoms to form distorted CuO4 trigonal pyramids that share corners with two CuO6 octahedra and corners with two equivalent CuO4 trigonal pyramids. The corner-sharing octahedral tilt angles are 19°. There are a spread of Cu–O bond distances ranging from 1.83–1.89 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to four Ba2+ and two Cu3+ atoms to form a mixture of distorted edge, corner, and face-sharing OBa4Cu2 octahedra. The corner-sharing octahedral tilt angles are 1°. In the second O2- site, O2- is bonded to four Ba2+ and two Cu3+ atoms to form a mixture of distorted edge, corner, and face-sharing OBa4Cu2 octahedra. The corner-sharing octahedral tilt angles are 1°. In the third O2- site, O2- is bonded in a 1-coordinate geometry to four Ba2+ and two Cu3+ atoms. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to four Ba2+ and two Cu3+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+ and two equivalent Cu3+ 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: 1475742
• Report Number(s): mp-1097775
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Ba-Cu-O
Ba2Cu2O5
crystal structure