Materials Data on Cu3Ge by Materials Project

Dataset · Sun May 03 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1736766· OSTI ID:1736766

Cu3Ge is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are three inequivalent Cu sites. In the first Cu site, Cu is bonded to eight equivalent Cu and four equivalent Ge atoms to form CuCu8Ge4 cuboctahedra that share corners with four equivalent GeCu12 cuboctahedra, corners with fourteen CuCu8Ge4 cuboctahedra, edges with six equivalent GeCu12 cuboctahedra, edges with twelve equivalent CuCu8Ge4 cuboctahedra, faces with four equivalent GeCu12 cuboctahedra, and faces with sixteen CuCu8Ge4 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.59–2.68 Å. There are two shorter (2.61 Å) and two longer (2.65 Å) Cu–Ge bond lengths. In the second Cu site, Cu is bonded to eight Cu and four equivalent Ge atoms to form CuCu8Ge4 cuboctahedra that share corners with four equivalent GeCu12 cuboctahedra, corners with fourteen CuCu8Ge4 cuboctahedra, edges with six equivalent GeCu12 cuboctahedra, edges with twelve CuCu8Ge4 cuboctahedra, faces with four equivalent GeCu12 cuboctahedra, and faces with sixteen CuCu8Ge4 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.59–2.68 Å. There are two shorter (2.61 Å) and two longer (2.65 Å) Cu–Ge bond lengths. In the third Cu site, Cu is bonded to eight equivalent Cu and four equivalent Ge atoms to form CuCu8Ge4 cuboctahedra that share corners with four equivalent GeCu12 cuboctahedra, corners with fourteen CuCu8Ge4 cuboctahedra, edges with six equivalent GeCu12 cuboctahedra, edges with twelve equivalent CuCu8Ge4 cuboctahedra, faces with four equivalent GeCu12 cuboctahedra, and faces with sixteen CuCu8Ge4 cuboctahedra. There are two shorter (2.61 Å) and two longer (2.65 Å) Cu–Ge bond lengths. Ge is bonded to twelve Cu atoms to form GeCu12 cuboctahedra that share corners with six equivalent GeCu12 cuboctahedra, corners with twelve CuCu8Ge4 cuboctahedra, edges with eighteen CuCu8Ge4 cuboctahedra, faces with eight equivalent GeCu12 cuboctahedra, and faces with twelve CuCu8Ge4 cuboctahedra.

• 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: 1736766
• Report Number(s): mp-1184021
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Cu-Ge
Cu3Ge
crystal structure