Materials Data on TbAlFe2 by Materials Project

Dataset · Thu Jun 04 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1651746· OSTI ID:1651746

TbFe2Al is Frank-Kasper $$\mu$$ Phase-derived structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are three inequivalent Tb sites. In the first Tb site, Tb is bonded in a 12-coordinate geometry to three equivalent Fe and nine equivalent Al atoms. All Tb–Fe bond lengths are 3.11 Å. There are three shorter (3.12 Å) and six longer (3.15 Å) Tb–Al bond lengths. In the second Tb site, Tb is bonded in a 12-coordinate geometry to twelve Fe atoms. There are a spread of Tb–Fe bond distances ranging from 3.01–3.11 Å. In the third Tb site, Tb is bonded in a 6-coordinate geometry to twelve Fe and six equivalent Al atoms. There are six shorter (3.06 Å) and six longer (3.24 Å) Tb–Fe bond lengths. All Tb–Al bond lengths are 3.36 Å. There are five inequivalent Fe sites. In the first Fe site, Fe is bonded in a 9-coordinate geometry to three equivalent Tb, three equivalent Fe, and three equivalent Al atoms. All Fe–Fe bond lengths are 2.41 Å. All Fe–Al bond lengths are 2.58 Å. In the second Fe site, Fe is bonded in a 9-coordinate geometry to three equivalent Tb, three equivalent Fe, and three equivalent Al atoms. All Fe–Fe bond lengths are 2.39 Å. All Fe–Al bond lengths are 2.57 Å. In the third Fe site, Fe is bonded to six equivalent Tb and six equivalent Fe atoms to form FeTb6Fe6 cuboctahedra that share corners with twelve equivalent FeTb5Fe7 cuboctahedra, edges with six equivalent FeTb6Fe6 cuboctahedra, and faces with eighteen equivalent FeTb5Fe7 cuboctahedra. All Fe–Fe bond lengths are 2.55 Å. In the fourth Fe site, Fe is bonded to six equivalent Tb and six equivalent Al atoms to form FeTb6Al6 cuboctahedra that share corners with twelve equivalent AlTb5Al4Fe3 cuboctahedra, edges with six equivalent FeTb6Al6 cuboctahedra, and faces with eighteen equivalent AlTb5Al4Fe3 cuboctahedra. All Fe–Al bond lengths are 2.67 Å. In the fifth Fe site, Fe is bonded to five Tb and seven Fe atoms to form FeTb5Fe7 cuboctahedra that share corners with six equivalent AlTb5Al4Fe3 cuboctahedra, corners with eleven FeTb6Fe6 cuboctahedra, edges with four equivalent FeTb5Fe7 cuboctahedra, edges with four equivalent AlTb5Al4Fe3 cuboctahedra, a faceface with one AlTb5Al4Fe3 cuboctahedra, and faces with thirteen FeTb6Fe6 cuboctahedra. There are two shorter (2.64 Å) and two longer (2.67 Å) Fe–Fe bond lengths. Al is bonded to five Tb, three Fe, and four equivalent Al atoms to form distorted AlTb5Al4Fe3 cuboctahedra that share corners with eight FeTb6Al6 cuboctahedra, corners with nine equivalent AlTb5Al4Fe3 cuboctahedra, edges with four equivalent FeTb5Fe7 cuboctahedra, edges with four equivalent AlTb5Al4Fe3 cuboctahedra, faces with four FeTb6Al6 cuboctahedra, and faces with ten equivalent AlTb5Al4Fe3 cuboctahedra. There are two shorter (2.62 Å) and two longer (2.69 Å) Al–Al 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: 1651746
• Report Number(s): mp-1217643
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Al-Fe-Tb
TbAlFe2
crystal structure