Materials Data on Lu3Ga10Ni by Materials Project

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

DOI:https://doi.org/10.17188/1699575· OSTI ID:1699575

Lu3NiGa10 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are three inequivalent Lu sites. In the first Lu site, Lu is bonded in a 12-coordinate geometry to fourteen Ga atoms. There are a spread of Lu–Ga bond distances ranging from 2.99–3.57 Å. In the second Lu site, Lu is bonded in a 10-coordinate geometry to two equivalent Ni and twelve Ga atoms. Both Lu–Ni bond lengths are 3.17 Å. There are a spread of Lu–Ga bond distances ranging from 3.03–3.41 Å. In the third Lu site, Lu is bonded in a 11-coordinate geometry to two equivalent Ni and eleven Ga atoms. Both Lu–Ni bond lengths are 3.10 Å. There are a spread of Lu–Ga bond distances ranging from 2.98–3.52 Å. Ni is bonded in a 9-coordinate geometry to four Lu and five Ga atoms. There are a spread of Ni–Ga bond distances ranging from 2.35–2.41 Å. There are ten inequivalent Ga sites. In the first Ga site, Ga is bonded in a 1-coordinate geometry to three Lu, one Ni, and five Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.62–2.95 Å. In the second Ga site, Ga is bonded in a 2-coordinate geometry to four Lu, two equivalent Ni, and four Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.67–3.02 Å. In the third Ga site, Ga is bonded in a 10-coordinate geometry to four Lu and six Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.59–2.93 Å. In the fourth Ga site, Ga is bonded in a 10-coordinate geometry to four Lu and six Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.57–2.99 Å. In the fifth Ga site, Ga is bonded to four Lu and eight Ga atoms to form distorted face-sharing GaLu4Ga8 cuboctahedra. There are two shorter (2.93 Å) and two longer (2.95 Å) Ga–Ga bond lengths. In the sixth Ga site, Ga is bonded in a 1-coordinate geometry to four Lu, one Ni, and seven Ga atoms. The Ga–Ga bond length is 2.59 Å. In the seventh Ga site, Ga is bonded in a 12-coordinate geometry to two Lu and eight Ga atoms. There are one shorter (2.56 Å) and one longer (2.74 Å) Ga–Ga bond lengths. In the eighth Ga site, Ga is bonded in a 9-coordinate geometry to four Lu and five Ga atoms. The Ga–Ga bond length is 2.45 Å. In the ninth Ga site, Ga is bonded in a 1-coordinate geometry to four Lu, one Ni, and four Ga atoms. In the tenth Ga site, Ga is bonded in a 9-coordinate geometry to four Lu and five 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: 1699575
• Report Number(s): mp-1222569
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Ga-Lu-Ni
Lu3Ga10Ni
crystal structure