Materials Data on LuGa5Co by Materials Project

Dataset · Wed Jul 15 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1355643· OSTI ID:1355643

LuCoGa5 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Lu is bonded to twelve Ga atoms to form LuGa12 cuboctahedra that share corners with four equivalent LuGa12 cuboctahedra, faces with four equivalent LuGa12 cuboctahedra, and faces with four equivalent GaLu4Ga8 cuboctahedra. There are eight shorter (2.96 Å) and four longer (2.97 Å) Lu–Ga bond lengths. Co is bonded in a body-centered cubic geometry to eight Ga atoms. All Co–Ga bond lengths are 2.47 Å. There are five inequivalent Ga sites. In the first Ga site, Ga is bonded in a 4-coordinate geometry to two equivalent Lu, two equivalent Co, and seven Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.60–2.97 Å. In the second Ga site, Ga is bonded in a 4-coordinate geometry to two equivalent Lu, two equivalent Co, and seven Ga atoms. There are two shorter (2.96 Å) and four longer (2.97 Å) Ga–Ga bond lengths. In the third Ga site, Ga is bonded in a 4-coordinate geometry to two equivalent Lu, two equivalent Co, and seven Ga atoms. There are one shorter (2.60 Å) and two longer (2.96 Å) Ga–Ga bond lengths. In the fourth Ga site, Ga is bonded in a 4-coordinate geometry to two equivalent Lu, two equivalent Co, and seven Ga atoms. Both Ga–Ga bond lengths are 2.96 Å. In the fifth Ga site, Ga is bonded to four equivalent Lu and eight Ga atoms to form distorted GaLu4Ga8 cuboctahedra that share corners with four equivalent GaLu4Ga8 cuboctahedra, faces with four equivalent LuGa12 cuboctahedra, and faces with four equivalent GaLu4Ga8 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: 1355643
• Report Number(s): mp-1025155
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Co-Ga-Lu
LuGa5Co
crystal structure