Materials Data on YTm3 by Materials Project

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

DOI:https://doi.org/10.17188/1725415· OSTI ID:1725415

Tm3Y is Magnesium-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are three inequivalent Tm sites. In the first Tm site, Tm is bonded to eight Tm and four equivalent Y atoms to form TmY4Tm8 cuboctahedra that share corners with four equivalent YTm12 cuboctahedra, corners with fourteen TmY4Tm8 cuboctahedra, edges with six equivalent YTm12 cuboctahedra, edges with twelve TmY4Tm8 cuboctahedra, faces with four equivalent YTm12 cuboctahedra, and faces with sixteen TmY4Tm8 cuboctahedra. There are a spread of Tm–Tm bond distances ranging from 3.47–3.61 Å. There are two shorter (3.48 Å) and two longer (3.58 Å) Tm–Y bond lengths. In the second Tm site, Tm is bonded to eight equivalent Tm and four equivalent Y atoms to form TmY4Tm8 cuboctahedra that share corners with four equivalent YTm12 cuboctahedra, corners with fourteen TmY4Tm8 cuboctahedra, edges with six equivalent YTm12 cuboctahedra, edges with twelve equivalent TmY4Tm8 cuboctahedra, faces with four equivalent YTm12 cuboctahedra, and faces with sixteen TmY4Tm8 cuboctahedra. There are two shorter (3.48 Å) and two longer (3.58 Å) Tm–Y bond lengths. In the third Tm site, Tm is bonded to eight equivalent Tm and four equivalent Y atoms to form TmY4Tm8 cuboctahedra that share corners with four equivalent YTm12 cuboctahedra, corners with fourteen TmY4Tm8 cuboctahedra, edges with six equivalent YTm12 cuboctahedra, edges with twelve equivalent TmY4Tm8 cuboctahedra, faces with four equivalent YTm12 cuboctahedra, and faces with sixteen TmY4Tm8 cuboctahedra. There are two shorter (3.48 Å) and two longer (3.58 Å) Tm–Y bond lengths. Y is bonded to twelve Tm atoms to form YTm12 cuboctahedra that share corners with six equivalent YTm12 cuboctahedra, corners with twelve TmY4Tm8 cuboctahedra, edges with eighteen TmY4Tm8 cuboctahedra, faces with eight equivalent YTm12 cuboctahedra, and faces with twelve TmY4Tm8 cuboctahedra.

• 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: 1725415
• Report Number(s): mp-1187880
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Tm-Y
YTm3
crystal structure