Materials Data on Ba3(Ge4Ir)4 by Materials Project

Dataset · Mon Jul 20 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1655230· OSTI ID:1655230

Ba3(IrGe4)4 crystallizes in the tetragonal I4/mmm 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 two equivalent Ir and sixteen Ge atoms. Both Ba–Ir bond lengths are 3.65 Å. There are a spread of Ba–Ge bond distances ranging from 3.53–3.58 Å. In the second Ba site, Ba is bonded in a 8-coordinate geometry to eight equivalent Ir and sixteen Ge atoms. All Ba–Ir bond lengths are 3.87 Å. There are eight shorter (3.61 Å) and eight longer (3.74 Å) Ba–Ge bond lengths. Ir is bonded in a 6-coordinate geometry to three Ba and six Ge atoms. All Ir–Ge bond lengths are 2.51 Å. There are four inequivalent Ge sites. In the first Ge site, Ge is bonded in a 2-coordinate geometry to three Ba, two equivalent Ir, and two Ge atoms. There are one shorter (2.72 Å) and one longer (2.76 Å) Ge–Ge bond lengths. In the second Ge site, Ge is bonded in a 2-coordinate geometry to two equivalent Ba and two equivalent Ir atoms. In the third Ge site, Ge is bonded in a 9-coordinate geometry to four equivalent Ba and five Ge atoms. The Ge–Ge bond length is 2.57 Å. In the fourth Ge site, Ge is bonded in a 9-coordinate geometry to four equivalent Ba and five 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: 1655230
• Report Number(s): mp-1190530
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Ba-Ge-Ir
Ba3(Ge4Ir)4
crystal structure