Materials Data on TmAlCo by Materials Project

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

DOI:https://doi.org/10.17188/1678470· OSTI ID:1678470

TmCoAl crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Tm sites. In the first Tm site, Tm is bonded in a 12-coordinate geometry to three equivalent Tm, five Co, and seven Al atoms. There are two shorter (3.23 Å) and one longer (3.24 Å) Tm–Tm bond lengths. There are a spread of Tm–Co bond distances ranging from 2.87–3.18 Å. There are a spread of Tm–Al bond distances ranging from 3.12–3.17 Å. In the second Tm site, Tm is bonded in a 12-coordinate geometry to four Tm, seven Co, and five Al atoms. The Tm–Tm bond length is 2.94 Å. There are a spread of Tm–Co bond distances ranging from 2.99–3.10 Å. There are a spread of Tm–Al bond distances ranging from 3.01–3.15 Å. There are three inequivalent Co sites. In the first Co site, Co is bonded to six Tm and six Al atoms to form CoTm6Al6 cuboctahedra that share corners with four equivalent CoTm6Al6 cuboctahedra, corners with four equivalent AlTm6Al2Co4 cuboctahedra, edges with two equivalent CoTm6Al6 cuboctahedra, and faces with fourteen AlTm6Al2Co4 cuboctahedra. There are a spread of Co–Al bond distances ranging from 2.61–2.71 Å. In the second Co site, Co is bonded in a 12-coordinate geometry to six Tm, four Co, and two equivalent Al atoms. There are a spread of Co–Co bond distances ranging from 2.49–2.85 Å. Both Co–Al bond lengths are 2.52 Å. In the third Co site, Co is bonded in a 12-coordinate geometry to six Tm, four equivalent Co, and two equivalent Al atoms. Both Co–Al bond lengths are 2.52 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded to six Tm, four Co, and two equivalent Al atoms to form distorted AlTm6Al2Co4 cuboctahedra that share corners with two equivalent CoTm6Al6 cuboctahedra, corners with four equivalent AlTm6Al4Co2 cuboctahedra, edges with six equivalent AlTm6Al2Co4 cuboctahedra, faces with three equivalent CoTm6Al6 cuboctahedra, and faces with eight AlTm6Al2Co4 cuboctahedra. Both Al–Al bond lengths are 2.77 Å. In the second Al site, Al is bonded to six Tm, two equivalent Co, and four Al atoms to form distorted AlTm6Al4Co2 cuboctahedra that share corners with eight AlTm6Al2Co4 cuboctahedra, edges with two equivalent AlTm6Al4Co2 cuboctahedra, faces with four equivalent CoTm6Al6 cuboctahedra, and faces with ten AlTm6Al2Co4 cuboctahedra. There are one shorter (2.65 Å) and one longer (2.71 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: 1678470
• Report Number(s): mp-1216791
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Al-Co-Tm
TmAlCo
crystal structure