Materials Data on La3Yb by Materials Project

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

DOI:https://doi.org/10.17188/1674075· OSTI ID:1674075

YbLa3 is Magnesium-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Yb is bonded to twelve La atoms to form YbLa12 cuboctahedra that share corners with six equivalent YbLa12 cuboctahedra, corners with twelve LaLa8Yb4 cuboctahedra, edges with eighteen LaLa8Yb4 cuboctahedra, faces with eight equivalent YbLa12 cuboctahedra, and faces with twelve LaLa8Yb4 cuboctahedra. There are six shorter (3.74 Å) and six longer (3.80 Å) Yb–La bond lengths. There are three inequivalent La sites. In the first La site, La is bonded to four equivalent Yb and eight La atoms to form LaLa8Yb4 cuboctahedra that share corners with four equivalent YbLa12 cuboctahedra, corners with fourteen LaLa8Yb4 cuboctahedra, edges with six equivalent YbLa12 cuboctahedra, edges with twelve LaLa8Yb4 cuboctahedra, faces with four equivalent YbLa12 cuboctahedra, and faces with sixteen LaLa8Yb4 cuboctahedra. There are a spread of La–La bond distances ranging from 3.72–3.83 Å. In the second La site, La is bonded to four equivalent Yb and eight La atoms to form LaLa8Yb4 cuboctahedra that share corners with four equivalent YbLa12 cuboctahedra, corners with fourteen LaLa8Yb4 cuboctahedra, edges with six equivalent YbLa12 cuboctahedra, edges with twelve LaLa8Yb4 cuboctahedra, faces with four equivalent YbLa12 cuboctahedra, and faces with sixteen LaLa8Yb4 cuboctahedra. There are a spread of La–La bond distances ranging from 3.72–3.83 Å. In the third La site, La is bonded to four equivalent Yb and eight La atoms to form LaLa8Yb4 cuboctahedra that share corners with four equivalent YbLa12 cuboctahedra, corners with fourteen LaLa8Yb4 cuboctahedra, edges with six equivalent YbLa12 cuboctahedra, edges with twelve LaLa8Yb4 cuboctahedra, faces with four equivalent YbLa12 cuboctahedra, and faces with sixteen LaLa8Yb4 cuboctahedra. There are a spread of La–La bond distances ranging from 3.72–3.83 Å.

• 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: 1674075
• Report Number(s): mp-1185226
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
La-Yb
La3Yb
crystal structure