Materials Data on Ca2Eu(CuO3)2 by Materials Project

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

DOI:https://doi.org/10.17188/1694722· OSTI ID:1694722

Ca2Eu(CuO3)2 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.34–2.77 Å. In the second Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.39–2.97 Å. Eu3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Eu–O bond distances ranging from 2.41–2.89 Å. There are two inequivalent Cu+2.50+ sites. In the first Cu+2.50+ site, Cu+2.50+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.88–1.92 Å. In the second Cu+2.50+ site, Cu+2.50+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.89–1.91 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ca2+, two equivalent Eu3+, and one Cu+2.50+ atom to form a mixture of distorted edge and corner-sharing OCa2Eu2Cu trigonal bipyramids. In the second O2- site, O2- is bonded to two equivalent Ca2+, two equivalent Eu3+, and one Cu+2.50+ atom to form a mixture of distorted edge and corner-sharing OCa2Eu2Cu trigonal bipyramids. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+ and two Cu+2.50+ atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ca2+, one Eu3+, and two Cu+2.50+ atoms. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to four Ca2+, one Eu3+, and one Cu+2.50+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+, two equivalent Eu3+, and one Cu+2.50+ atom.

• 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: 1694722
• Report Number(s): mp-1228042
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Ca-Cu-Eu-O
Ca2Eu(CuO3)2
crystal structure