Materials Data on Tc3Mo by Materials Project

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

DOI:https://doi.org/10.17188/1662336· OSTI ID:1662336

MoTc3 is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Mo5+ is bonded to twelve Tc+1.67- atoms to form MoTc12 cuboctahedra that share corners with four equivalent MoTc12 cuboctahedra, corners with eight equivalent TcTc8Mo4 cuboctahedra, edges with eight equivalent MoTc12 cuboctahedra, edges with sixteen equivalent TcTc8Mo4 cuboctahedra, faces with four equivalent MoTc12 cuboctahedra, and faces with fourteen TcTc8Mo4 cuboctahedra. All Mo–Tc bond lengths are 2.77 Å. There are two inequivalent Tc+1.67- sites. In the first Tc+1.67- site, Tc+1.67- is bonded to four equivalent Mo5+ and eight Tc+1.67- atoms to form TcTc8Mo4 cuboctahedra that share corners with twelve equivalent TcTc8Mo4 cuboctahedra, edges with eight equivalent MoTc12 cuboctahedra, edges with sixteen TcTc8Mo4 cuboctahedra, faces with four equivalent MoTc12 cuboctahedra, and faces with fourteen TcTc8Mo4 cuboctahedra. All Tc–Tc bond lengths are 2.77 Å. In the second Tc+1.67- site, Tc+1.67- is bonded to four equivalent Mo5+ and eight equivalent Tc+1.67- atoms to form TcTc8Mo4 cuboctahedra that share corners with four equivalent TcTc8Mo4 cuboctahedra, corners with eight equivalent MoTc12 cuboctahedra, edges with twenty-four TcTc8Mo4 cuboctahedra, faces with six equivalent MoTc12 cuboctahedra, and faces with twelve TcTc8Mo4 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: 1662336
• Report Number(s): mp-1187396
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Mo-Tc
Tc3Mo
crystal structure