Materials Data on PrLu3 by Materials Project

Dataset · Wed Jul 22 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1315819· OSTI ID:1315819

Lu3Pr 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 Pr atoms to form LuPr4Lu8 cuboctahedra that share corners with four equivalent PrLu12 cuboctahedra, corners with fourteen equivalent LuPr4Lu8 cuboctahedra, edges with six equivalent PrLu12 cuboctahedra, edges with twelve LuPr4Lu8 cuboctahedra, faces with four equivalent PrLu12 cuboctahedra, and faces with sixteen LuPr4Lu8 cuboctahedra. There are a spread of Lu–Lu bond distances ranging from 3.47–3.64 Å. There are two shorter (3.51 Å) and two longer (3.58 Å) Lu–Pr bond lengths. In the second Lu site, Lu is bonded to eight Lu and four equivalent Pr atoms to form LuPr4Lu8 cuboctahedra that share corners with four equivalent PrLu12 cuboctahedra, corners with fourteen LuPr4Lu8 cuboctahedra, edges with six equivalent PrLu12 cuboctahedra, edges with twelve LuPr4Lu8 cuboctahedra, faces with four equivalent PrLu12 cuboctahedra, and faces with sixteen LuPr4Lu8 cuboctahedra. There are a spread of Lu–Lu bond distances ranging from 3.47–3.64 Å. There are two shorter (3.51 Å) and two longer (3.58 Å) Lu–Pr bond lengths. In the third Lu site, Lu is bonded to eight Lu and four equivalent Pr atoms to form LuPr4Lu8 cuboctahedra that share corners with four equivalent PrLu12 cuboctahedra, corners with fourteen LuPr4Lu8 cuboctahedra, edges with six equivalent PrLu12 cuboctahedra, edges with twelve LuPr4Lu8 cuboctahedra, faces with four equivalent PrLu12 cuboctahedra, and faces with sixteen LuPr4Lu8 cuboctahedra. There are two shorter (3.51 Å) and two longer (3.58 Å) Lu–Pr bond lengths. Pr is bonded to twelve Lu atoms to form PrLu12 cuboctahedra that share corners with six equivalent PrLu12 cuboctahedra, corners with twelve LuPr4Lu8 cuboctahedra, edges with eighteen LuPr4Lu8 cuboctahedra, faces with eight equivalent PrLu12 cuboctahedra, and faces with twelve LuPr4Lu8 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: 1315819
• Report Number(s): mp-978088
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Lu-Pr
PrLu3
crystal structure