Materials Data on Ge3Mo by Materials Project

Dataset · Sat May 02 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1731392· OSTI ID:1731392

MoGe3 is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Mo is bonded to twelve Ge atoms to form MoGe12 cuboctahedra that share corners with four equivalent MoGe12 cuboctahedra, corners with eight equivalent GeGe8Mo4 cuboctahedra, edges with eight equivalent MoGe12 cuboctahedra, edges with sixteen equivalent GeGe8Mo4 cuboctahedra, faces with four equivalent MoGe12 cuboctahedra, and faces with fourteen GeGe8Mo4 cuboctahedra. There are four shorter (2.82 Å) and eight longer (2.91 Å) Mo–Ge bond lengths. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded to four equivalent Mo and eight Ge atoms to form GeGe8Mo4 cuboctahedra that share corners with twelve equivalent GeGe8Mo4 cuboctahedra, edges with eight equivalent MoGe12 cuboctahedra, edges with sixteen GeGe8Mo4 cuboctahedra, faces with four equivalent MoGe12 cuboctahedra, and faces with fourteen GeGe8Mo4 cuboctahedra. There are four shorter (2.82 Å) and four longer (2.91 Å) Ge–Ge bond lengths. In the second Ge site, Ge is bonded to four equivalent Mo and eight equivalent Ge atoms to form GeGe8Mo4 cuboctahedra that share corners with four equivalent GeGe8Mo4 cuboctahedra, corners with eight equivalent MoGe12 cuboctahedra, edges with twenty-four GeGe8Mo4 cuboctahedra, faces with six equivalent MoGe12 cuboctahedra, and faces with twelve GeGe8Mo4 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: 1731392
• Report Number(s): mp-1184671
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Ge-Mo
Ge3Mo
crystal structure