Materials Data on Ba4Ni3Ge20 by Materials Project

Dataset · Fri May 01 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1204585· OSTI ID:1204585

Ba4Ni3Ge20 crystallizes in the cubic Pm-3n space group. The structure is three-dimensional. there are two inequivalent Ba sites. In the first Ba site, Ba is bonded in a distorted body-centered cubic geometry to twenty Ge atoms. There are eight shorter (3.41 Å) and twelve longer (3.72 Å) Ba–Ge bond lengths. In the second Ba site, Ba is bonded in a 8-coordinate geometry to eight equivalent Ge atoms. All Ba–Ge bond lengths are 3.56 Å. Ni is bonded in a tetrahedral geometry to four equivalent Ge atoms. All Ni–Ge bond lengths are 2.34 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 5-coordinate geometry to one Ba and four Ge atoms. There are one shorter (2.50 Å) and three longer (2.56 Å) Ge–Ge bond lengths. In the second Ge site, Ge is bonded in a 1-coordinate geometry to three Ba, one Ni, and two equivalent Ge 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: 1204585
• Report Number(s): mp-30169
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Ba-Ge-Ni
Ba4Ni3Ge20
crystal structure