Materials Data on Ga3Ge by Materials Project

Dataset · Thu Jul 23 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1652398· OSTI ID:1652398

Ga3Ge crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Ga sites. In the first Ga site, Ga is bonded to eight Ga and four equivalent Ge atoms to form distorted GaGa8Ge4 cuboctahedra that share corners with four equivalent GeGa12 cuboctahedra, corners with fourteen GaGa8Ge4 cuboctahedra, edges with six equivalent GeGa12 cuboctahedra, edges with twelve GaGa8Ge4 cuboctahedra, faces with four equivalent GeGa12 cuboctahedra, and faces with sixteen GaGa8Ge4 cuboctahedra. There are a spread of Ga–Ga bond distances ranging from 2.96–3.09 Å. There are two shorter (2.96 Å) and two longer (3.09 Å) Ga–Ge bond lengths. In the second Ga site, Ga is bonded to eight equivalent Ga and four equivalent Ge atoms to form distorted GaGa8Ge4 cuboctahedra that share corners with four equivalent GeGa12 cuboctahedra, corners with fourteen GaGa8Ge4 cuboctahedra, edges with six equivalent GeGa12 cuboctahedra, edges with twelve equivalent GaGa8Ge4 cuboctahedra, faces with four equivalent GeGa12 cuboctahedra, and faces with sixteen GaGa8Ge4 cuboctahedra. There are two shorter (2.96 Å) and two longer (3.07 Å) Ga–Ge bond lengths. Ge is bonded to twelve Ga atoms to form GeGa12 cuboctahedra that share corners with six equivalent GeGa12 cuboctahedra, corners with twelve GaGa8Ge4 cuboctahedra, edges with eighteen GaGa8Ge4 cuboctahedra, faces with eight equivalent GeGa12 cuboctahedra, and faces with twelve GaGa8Ge4 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: 1652398
• Report Number(s): mp-1184355
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Ga-Ge
Ga3Ge
crystal structure