Materials Data on YbAlCo by Materials Project

Dataset · Sat Jan 12 04:00:00 EST 2019

DOI:https://doi.org/10.17188/1662746· OSTI ID:1662746

YbCoAl crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Yb sites. In the first Yb site, Yb is bonded in a 12-coordinate geometry to three equivalent Yb, five Co, and seven Al atoms. There are one shorter (3.22 Å) and two longer (3.28 Å) Yb–Yb bond lengths. There are a spread of Yb–Co bond distances ranging from 2.92–3.19 Å. There are a spread of Yb–Al bond distances ranging from 3.12–3.16 Å. In the second Yb site, Yb is bonded in a 12-coordinate geometry to four Yb, seven Co, and five Al atoms. The Yb–Yb bond length is 2.91 Å. There are a spread of Yb–Co bond distances ranging from 3.01–3.17 Å. There are a spread of Yb–Al bond distances ranging from 3.00–3.18 Å. There are three inequivalent Co sites. In the first Co site, Co is bonded to six Yb and six Al atoms to form CoYb6Al6 cuboctahedra that share corners with four equivalent CoYb6Al6 cuboctahedra, corners with four equivalent AlYb6Al2Co4 cuboctahedra, edges with two equivalent CoYb6Al6 cuboctahedra, and faces with fourteen AlYb6Al2Co4 cuboctahedra. There are a spread of Co–Al bond distances ranging from 2.62–2.72 Å. In the second Co site, Co is bonded in a 12-coordinate geometry to six Yb, four Co, and two equivalent Al atoms. There are a spread of Co–Co bond distances ranging from 2.48–2.90 Å. Both Co–Al bond lengths are 2.54 Å. In the third Co site, Co is bonded in a 12-coordinate geometry to six Yb, four equivalent Co, and two equivalent Al atoms. Both Co–Al bond lengths are 2.54 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded to six Yb, four Co, and two equivalent Al atoms to form distorted AlYb6Al2Co4 cuboctahedra that share corners with two equivalent CoYb6Al6 cuboctahedra, corners with four equivalent AlYb6Al4Co2 cuboctahedra, edges with six equivalent AlYb6Al2Co4 cuboctahedra, faces with three equivalent CoYb6Al6 cuboctahedra, and faces with eight AlYb6Al2Co4 cuboctahedra. Both Al–Al bond lengths are 2.81 Å. In the second Al site, Al is bonded to six Yb, two equivalent Co, and four Al atoms to form distorted AlYb6Al4Co2 cuboctahedra that share corners with eight AlYb6Al2Co4 cuboctahedra, edges with two equivalent AlYb6Al4Co2 cuboctahedra, faces with four equivalent CoYb6Al6 cuboctahedra, and faces with ten AlYb6Al2Co4 cuboctahedra. There are one shorter (2.69 Å) and one longer (2.72 Å) Al–Al 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: 1662746
• Report Number(s): mp-1215785
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Al-Co-Yb
YbAlCo
crystal structure