Materials Data on NdLu3 by Materials Project

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

DOI:https://doi.org/10.17188/1728434· OSTI ID:1728434

Lu3Nd is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are three inequivalent Lu sites. In the first Lu site, Lu is bonded to eight Lu and four equivalent Nd atoms to form LuNd4Lu8 cuboctahedra that share corners with four equivalent NdLu12 cuboctahedra, corners with fourteen LuNd4Lu8 cuboctahedra, edges with six equivalent NdLu12 cuboctahedra, edges with twelve LuNd4Lu8 cuboctahedra, faces with four equivalent NdLu12 cuboctahedra, and faces with sixteen LuNd4Lu8 cuboctahedra. There are a spread of Lu–Lu bond distances ranging from 3.47–3.63 Å. There are two shorter (3.51 Å) and two longer (3.57 Å) Lu–Nd bond lengths. In the second Lu site, Lu is bonded to eight Lu and four equivalent Nd atoms to form LuNd4Lu8 cuboctahedra that share corners with four equivalent NdLu12 cuboctahedra, corners with fourteen LuNd4Lu8 cuboctahedra, edges with six equivalent NdLu12 cuboctahedra, edges with twelve LuNd4Lu8 cuboctahedra, faces with four equivalent NdLu12 cuboctahedra, and faces with sixteen LuNd4Lu8 cuboctahedra. Both Lu–Lu bond lengths are 3.47 Å. There are two shorter (3.51 Å) and two longer (3.57 Å) Lu–Nd bond lengths. In the third Lu site, Lu is bonded to eight Lu and four equivalent Nd atoms to form LuNd4Lu8 cuboctahedra that share corners with four equivalent NdLu12 cuboctahedra, corners with fourteen LuNd4Lu8 cuboctahedra, edges with six equivalent NdLu12 cuboctahedra, edges with twelve LuNd4Lu8 cuboctahedra, faces with four equivalent NdLu12 cuboctahedra, and faces with sixteen LuNd4Lu8 cuboctahedra. There are a spread of Lu–Lu bond distances ranging from 3.47–3.63 Å. There are two shorter (3.51 Å) and two longer (3.57 Å) Lu–Nd bond lengths. Nd is bonded to twelve Lu atoms to form NdLu12 cuboctahedra that share corners with six equivalent NdLu12 cuboctahedra, corners with twelve LuNd4Lu8 cuboctahedra, edges with eighteen LuNd4Lu8 cuboctahedra, faces with eight equivalent NdLu12 cuboctahedra, and faces with twelve LuNd4Lu8 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: 1728434
• Report Number(s): mp-1186318
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Lu-Nd
NdLu3
crystal structure