Materials Data on Ba4Ge23 by Materials Project

Dataset · Wed Apr 29 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1652778· OSTI ID:1652778

Ba4Ge23 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 8-coordinate geometry to twenty Ge atoms. There are eight shorter (3.56 Å) and twelve longer (3.67 Å) Ba–Ge bond lengths. In the second Ba site, Ba is bonded in a 12-coordinate geometry to twelve Ge atoms. There are eight shorter (3.76 Å) and four longer (3.94 Å) Ba–Ge bond lengths. There are three 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 (2.53 Å) and three longer (2.58 Å) Ge–Ge bond lengths. In the second Ge site, Ge is bonded in a 7-coordinate geometry to three Ba and four Ge atoms. There are one shorter (2.60 Å) and one longer (2.65 Å) Ge–Ge bond lengths. In the third Ge site, Ge is bonded to four equivalent Ba and four equivalent Ge atoms to form a mixture of distorted edge and corner-sharing GeBa4Ge4 tetrahedra.

• 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: 1652778
• Report Number(s): mp-1214616
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Ba-Ge
Ba4Ge23
crystal structure