Materials Data on LuGa2Ni3 by Materials Project

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

DOI:https://doi.org/10.17188/1751959· OSTI ID:1751959

LuNi3Ga2 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are two inequivalent Lu sites. In the first Lu site, Lu is bonded in a 9-coordinate geometry to nine Ni and nine Ga atoms. There are six shorter (3.01 Å) and three longer (3.08 Å) Lu–Ni bond lengths. There are three shorter (3.21 Å) and six longer (3.23 Å) Lu–Ga bond lengths. In the second Lu site, Lu is bonded in a 6-coordinate geometry to twelve Ni and six equivalent Ga atoms. There are six shorter (2.81 Å) and six longer (3.28 Å) Lu–Ni bond lengths. All Lu–Ga bond lengths are 3.11 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 11-coordinate geometry to three Lu, two equivalent Ni, and four Ga atoms. Both Ni–Ni bond lengths are 2.52 Å. There are a spread of Ni–Ga bond distances ranging from 2.35–2.43 Å. In the second Ni site, Ni is bonded to four Lu, four equivalent Ni, and four Ga atoms to form a mixture of distorted corner and face-sharing NiLu4Ga4Ni4 cuboctahedra. There are two shorter (2.47 Å) and two longer (2.62 Å) Ni–Ga bond lengths. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 12-coordinate geometry to four equivalent Lu and six Ni atoms. In the second Ga site, Ga is bonded in a 12-coordinate geometry to four Lu and six Ni 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: 1751959
• Report Number(s): mp-1222813
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Ga-Lu-Ni
LuGa2Ni3
crystal structure