Materials Data on LaGd3 by Materials Project

Dataset · Sun May 03 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1690995· OSTI ID:1690995

Gd3La is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Gd sites. In the first Gd site, Gd is bonded to eight Gd and four equivalent La atoms to form GdLa4Gd8 cuboctahedra that share corners with four equivalent LaGd12 cuboctahedra, corners with fourteen GdLa4Gd8 cuboctahedra, edges with six equivalent LaGd12 cuboctahedra, edges with twelve GdLa4Gd8 cuboctahedra, faces with four equivalent LaGd12 cuboctahedra, and faces with sixteen GdLa4Gd8 cuboctahedra. There are a spread of Gd–Gd bond distances ranging from 3.62–3.71 Å. There are two shorter (3.64 Å) and two longer (3.69 Å) Gd–La bond lengths. In the second Gd site, Gd is bonded to eight equivalent Gd and four equivalent La atoms to form GdLa4Gd8 cuboctahedra that share corners with four equivalent LaGd12 cuboctahedra, corners with fourteen GdLa4Gd8 cuboctahedra, edges with six equivalent LaGd12 cuboctahedra, edges with twelve equivalent GdLa4Gd8 cuboctahedra, faces with four equivalent LaGd12 cuboctahedra, and faces with sixteen GdLa4Gd8 cuboctahedra. There are two shorter (3.64 Å) and two longer (3.69 Å) Gd–La bond lengths. La is bonded to twelve Gd atoms to form LaGd12 cuboctahedra that share corners with six equivalent LaGd12 cuboctahedra, corners with twelve equivalent GdLa4Gd8 cuboctahedra, edges with eighteen GdLa4Gd8 cuboctahedra, faces with eight equivalent LaGd12 cuboctahedra, and faces with twelve GdLa4Gd8 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: 1690995
• Report Number(s): mp-1185460
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Gd-La
LaGd3
crystal structure