Materials Data on LaYCo10 by Materials Project

Dataset · Fri Jun 05 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1747639· OSTI ID:1747639

LaYCo10 crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. La is bonded in a 6-coordinate geometry to eighteen Co atoms. There are a spread of La–Co bond distances ranging from 2.89–3.25 Å. Y is bonded in a 6-coordinate geometry to eighteen Co atoms. There are a spread of Y–Co bond distances ranging from 2.84–3.17 Å. There are five inequivalent Co sites. In the first Co site, Co is bonded in a 12-coordinate geometry to one La, two equivalent Y, and six Co atoms. There are two shorter (2.44 Å) and four longer (2.45 Å) Co–Co bond lengths. In the second Co site, Co is bonded in a 12-coordinate geometry to two equivalent La, one Y, and six Co atoms. There are four shorter (2.44 Å) and two longer (2.47 Å) Co–Co bond lengths. In the third Co site, Co is bonded to four equivalent Y and eight Co atoms to form CoY4Co8 cuboctahedra that share corners with sixteen CoLa2Y2Co8 cuboctahedra, edges with ten CoLa2Y2Co8 cuboctahedra, and faces with ten CoY4Co8 cuboctahedra. All Co–Co bond lengths are 2.44 Å. In the fourth Co site, Co is bonded to four equivalent La and eight Co atoms to form CoLa4Co8 cuboctahedra that share corners with sixteen CoLa2Y2Co8 cuboctahedra, edges with ten CoLa2Y2Co8 cuboctahedra, and faces with ten CoLa4Co8 cuboctahedra. All Co–Co bond lengths are 2.54 Å. In the fifth Co site, Co is bonded to two equivalent La, two equivalent Y, and eight Co atoms to form a mixture of edge, face, and corner-sharing CoLa2Y2Co8 cuboctahedra. There are one shorter (2.40 Å) and one longer (2.56 Å) Co–Co bond lengths.

• 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: 1747639
• Report Number(s): mp-1222814
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Co-La-Y
LaYCo10
crystal structure