Materials Data on TaCo4Mo by Materials Project

Dataset · Thu Sep 03 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1758423· OSTI ID:1758423

TaMoCo4 is Hexagonal Laves-derived structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Ta is bonded in a 10-coordinate geometry to one Mo and twelve Co atoms. The Ta–Mo bond length is 2.84 Å. There are a spread of Ta–Co bond distances ranging from 2.72–2.85 Å. Mo is bonded in a 1-coordinate geometry to one Ta, three equivalent Mo, and twelve Co atoms. All Mo–Mo bond lengths are 2.86 Å. There are a spread of Mo–Co bond distances ranging from 2.71–2.79 Å. There are three inequivalent Co sites. In the first Co site, Co is bonded to six equivalent Mo and six equivalent Co atoms to form CoCo6Mo6 cuboctahedra that share corners with twelve equivalent CoTa3Co6Mo3 cuboctahedra, edges with six equivalent CoCo6Mo6 cuboctahedra, and faces with twenty CoTa6Co6 cuboctahedra. All Co–Co bond lengths are 2.37 Å. In the second Co site, Co is bonded to six equivalent Ta and six equivalent Co atoms to form CoTa6Co6 cuboctahedra that share corners with twelve equivalent CoTa3Co6Mo3 cuboctahedra, edges with six equivalent CoTa6Co6 cuboctahedra, and faces with twenty CoCo6Mo6 cuboctahedra. All Co–Co bond lengths are 2.37 Å. In the third Co site, Co is bonded to three equivalent Ta, three equivalent Mo, and six Co atoms to form CoTa3Co6Mo3 cuboctahedra that share corners with eighteen CoCo6Mo6 cuboctahedra, edges with six equivalent CoTa3Co6Mo3 cuboctahedra, and faces with eighteen CoCo6Mo6 cuboctahedra. There are two shorter (2.33 Å) and two longer (2.39 Å) Co–Co bond lengths.

• 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: 1758423
• Report Number(s): mp-1218042
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Co-Mo-Ta
TaCo4Mo
crystal structure