Materials Data on Fe3Ni3Ge2 by Materials Project

Dataset · Thu Sep 03 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1758033· OSTI ID:1758033

Fe3Ni3Ge2 is Tungsten-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are three inequivalent Fe sites. In the first Fe site, Fe is bonded in a distorted body-centered cubic geometry to seven Ni and four Ge atoms. There are four shorter (2.47 Å) and three longer (2.86 Å) Fe–Ni bond lengths. All Fe–Ge bond lengths are 2.48 Å. In the second Fe site, Fe is bonded in a distorted body-centered cubic geometry to seven Ni and four Ge atoms. There are a spread of Fe–Ni bond distances ranging from 2.48–2.86 Å. There are one shorter (2.47 Å) and three longer (2.48 Å) Fe–Ge bond lengths. In the third Fe site, Fe is bonded in a body-centered cubic geometry to four Ni and four Ge atoms. There are three shorter (2.48 Å) and one longer (2.51 Å) Fe–Ni bond lengths. There are one shorter (2.47 Å) and three longer (2.49 Å) Fe–Ge bond lengths. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded in a 8-coordinate geometry to six Fe, four Ni, and four Ge atoms. There are one shorter (2.46 Å) and three longer (2.48 Å) Ni–Ni bond lengths. There are three shorter (2.48 Å) and one longer (2.49 Å) Ni–Ge bond lengths. In the second Ni site, Ni is bonded in a 8-coordinate geometry to seven Fe, one Ni, and six Ge atoms. There are three shorter (2.86 Å) and three longer (2.87 Å) Ni–Ge bond lengths. In the third Ni site, Ni is bonded in a 8-coordinate geometry to five Fe, three equivalent Ni, and six Ge atoms. There are three shorter (2.85 Å) and three longer (2.87 Å) Ni–Ge bond lengths. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a distorted body-centered cubic geometry to five Fe and nine Ni atoms. In the second Ge site, Ge is bonded in a distorted body-centered cubic geometry to seven Fe and seven 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: 1758033
• Report Number(s): mp-1225085
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Fe-Ge-Ni
Fe3Ni3Ge2
crystal structure