Materials Data on BaCu9Ge4 by Materials Project

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

DOI:https://doi.org/10.17188/1187593· OSTI ID:1187593

BaCu9Ge4 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. Ba is bonded in a 8-coordinate geometry to sixteen Cu and eight equivalent Ge atoms. There are eight shorter (3.47 Å) and eight longer (3.50 Å) Ba–Cu bond lengths. All Ba–Ge bond lengths are 3.45 Å. There are three inequivalent Cu sites. In the first Cu site, Cu is bonded in a 12-coordinate geometry to two equivalent Ba, six Cu, and four equivalent Ge atoms. There are a spread of Cu–Cu bond distances ranging from 2.55–2.77 Å. There are a spread of Cu–Ge bond distances ranging from 2.52–2.62 Å. In the second Cu site, Cu is bonded in a 12-coordinate geometry to two equivalent Ba, six Cu, and four equivalent Ge atoms. There are three shorter (2.53 Å) and one longer (2.77 Å) Cu–Cu bond lengths. There are two shorter (2.63 Å) and two longer (2.67 Å) Cu–Ge bond lengths. In the third Cu site, Cu is bonded in a cuboctahedral geometry to eight Cu and four equivalent Ge atoms. All Cu–Ge bond lengths are 2.57 Å. Ge is bonded in a 12-coordinate geometry to two equivalent Ba, nine Cu, and one Ge atom. The Ge–Ge bond length is 2.91 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: 1187593
• Report Number(s): mp-11145
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Ba-Cu-Ge
BaCu9Ge4
crystal structure