Materials Data on Sc3(CuGe)4 by Materials Project

Dataset · Wed Jul 18 04:00:00 EDT 2018

DOI:https://doi.org/10.17188/1684426· OSTI ID:1684426

Sc3(CuGe)4 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent Sc sites. In the first Sc site, Sc is bonded to six Ge atoms to form edge-sharing ScGe6 octahedra. There are four shorter (2.85 Å) and two longer (2.89 Å) Sc–Ge bond lengths. In the second Sc site, Sc is bonded in a 12-coordinate geometry to six equivalent Cu and six Ge atoms. There are four shorter (2.91 Å) and two longer (2.97 Å) Sc–Cu bond lengths. There are two shorter (2.92 Å) and four longer (2.93 Å) Sc–Ge bond lengths. Cu is bonded in a 12-coordinate geometry to three equivalent Sc, one Cu, and four Ge atoms. The Cu–Cu bond length is 2.53 Å. There are a spread of Cu–Ge bond distances ranging from 2.42–2.50 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to three Sc and six equivalent Cu atoms. In the second Ge site, Ge is bonded in a 9-coordinate geometry to six Sc, two equivalent Cu, and one Ge atom. The Ge–Ge bond length is 2.53 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: 1684426
• Report Number(s): mp-1102311
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Cu-Ge-Sc
Sc3(CuGe)4
crystal structure