Materials Data on TaFeSb by Materials Project

Dataset · Sat Jul 18 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1279040· OSTI ID:1279040

TaFeSb is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Ta is bonded in a body-centered cubic geometry to four equivalent Fe and four equivalent Sb atoms. All Ta–Fe bond lengths are 2.68 Å. All Ta–Sb bond lengths are 2.68 Å. Fe is bonded to four equivalent Ta and six equivalent Sb atoms to form distorted FeTa4Sb6 tetrahedra that share corners with four equivalent SbTa4Fe6 tetrahedra, corners with six equivalent FeTa4Sb6 tetrahedra, edges with six equivalent SbTa4Fe6 tetrahedra, and faces with twelve equivalent FeTa4Sb6 tetrahedra. All Fe–Sb bond lengths are 3.09 Å. Sb is bonded to four equivalent Ta and six equivalent Fe atoms to form distorted SbTa4Fe6 tetrahedra that share corners with four equivalent FeTa4Sb6 tetrahedra, corners with six equivalent SbTa4Fe6 tetrahedra, edges with six equivalent FeTa4Sb6 tetrahedra, and faces with twelve equivalent SbTa4Fe6 tetrahedra.

• 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: 1279040
• Report Number(s): mp-631267
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Fe-Sb-Ta
TaFeSb
crystal structure