Materials Data on LuNiGe by Materials Project

Dataset · Fri Jul 24 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1274729· OSTI ID:1274729

LuNiGe crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are three inequivalent Lu sites. In the first Lu site, Lu is bonded in a 2-coordinate geometry to five Ni and six Ge atoms. There are a spread of Lu–Ni bond distances ranging from 2.96–3.41 Å. There are two shorter (2.85 Å) and four longer (3.09 Å) Lu–Ge bond lengths. In the second Lu site, Lu is bonded in a 11-coordinate geometry to six Ni and five Ge atoms. There are a spread of Lu–Ni bond distances ranging from 2.81–3.16 Å. There are a spread of Lu–Ge bond distances ranging from 2.94–3.11 Å. In the third Lu site, Lu is bonded in a 2-coordinate geometry to six equivalent Ni and eight Ge atoms. All Lu–Ni bond lengths are 3.06 Å. There are a spread of Lu–Ge bond distances ranging from 2.85–3.28 Å. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded in a 3-coordinate geometry to five Lu, two equivalent Ni, and three Ge atoms. Both Ni–Ni bond lengths are 2.37 Å. There are two shorter (2.37 Å) and one longer (2.38 Å) Ni–Ge bond lengths. In the second Ni site, Ni is bonded in a 10-coordinate geometry to six Lu and four Ge atoms. There are a spread of Ni–Ge bond distances ranging from 2.35–2.54 Å. In the third Ni site, Ni is bonded in a 12-coordinate geometry to six Lu and two equivalent Ni atoms. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 8-coordinate geometry to six Lu and two equivalent Ni atoms. In the second Ge site, Ge is bonded in a 9-coordinate geometry to six Lu and three Ni atoms. In the third Ge site, Ge is bonded in a 10-coordinate geometry to six Lu, three equivalent Ni, and one Ge atom. The Ge–Ge bond length is 2.70 Å.

• 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: 1274729
• Report Number(s): mp-568851
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Ge-Lu-Ni
LuNiGe
crystal structure