Materials Data on Lu4Ga12Ni by Materials Project

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

DOI:https://doi.org/10.17188/1720864· OSTI ID:1720864

Lu4NiGa12 crystallizes in the cubic Im-3m space group. The structure is three-dimensional. Lu is bonded to twelve Ga atoms to form LuGa12 cuboctahedra that share corners with twelve equivalent LuGa12 cuboctahedra, edges with twelve equivalent GaLu4Ga8 cuboctahedra, faces with six equivalent LuGa12 cuboctahedra, faces with six equivalent GaLu4Ga8 cuboctahedra, and faces with two equivalent NiGa6 octahedra. There are six shorter (3.01 Å) and six longer (3.03 Å) Lu–Ga bond lengths. Ni is bonded to six equivalent Ga atoms to form NiGa6 octahedra that share corners with twenty-four equivalent GaLu4Ga8 cuboctahedra and faces with eight equivalent LuGa12 cuboctahedra. All Ni–Ga bond lengths are 2.46 Å. There are two inequivalent Ga sites. In the first 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, corners with four equivalent NiGa6 octahedra, edges with eight equivalent LuGa12 cuboctahedra, edges with eight equivalent GaLu4Ga8 cuboctahedra, faces with four equivalent LuGa12 cuboctahedra, and faces with six equivalent GaLu4Ga8 cuboctahedra. The corner-sharing octahedral tilt angles are 50°. There are four shorter (2.79 Å) and four longer (3.01 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 5-coordinate geometry to four equivalent Lu, one Ni, and four equivalent Ga atoms.

• 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: 1720864
• Report Number(s): mp-1106196
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Ga-Lu-Ni
Lu4Ga12Ni
crystal structure