Title: Materials Data on Tb3(Al2Fe)2 by Materials Project

Abstract

Tb3(FeAl2)2 crystallizes in the triclinic P-1 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 four Fe and eight Al atoms. There are a spread of Tb–Fe bond distances ranging from 3.18–3.26 Å. There are a spread of Tb–Al bond distances ranging from 3.14–3.27 Å. In the second Tb site, Tb is bonded in a 12-coordinate geometry to five Fe and seven Al atoms. There are a spread of Tb–Fe bond distances ranging from 3.09–3.24 Å. There are a spread of Tb–Al bond distances ranging from 3.11–3.25 Å. In the third Tb site, Tb is bonded in a 12-coordinate geometry to three equivalent Fe and nine Al atoms. There are a spread of Tb–Fe bond distances ranging from 3.21–3.23 Å. There are a spread of Tb–Al bond distances ranging from 3.15–3.24 Å. There are three inequivalent Fe sites. In the first Fe site, Fe is bonded to six Tb, two equivalent Fe, and four Al atoms to form FeTb6Al4Fe2 cuboctahedra that share corners with six FeTb6Al4Fe2 cuboctahedra, corners with twelve AlTb6Al4Fe2 cuboctahedra, edges with six FeTb6Al4Fe2 cuboctahedra, faces with four equivalent FeTb6Al4Fe2 cuboctahedra, andmore » faces with fourteen AlTb6Al4Fe2 cuboctahedra. Both Fe–Fe bond lengths are 2.71 Å. There are two shorter (2.66 Å) and two longer (2.71 Å) Fe–Al bond lengths. In the second Fe site, Fe is bonded to six Tb and six Al atoms to form FeTb6Al6 cuboctahedra that share corners with eight FeTb6Al4Fe2 cuboctahedra, corners with ten AlTb6Al4Fe2 cuboctahedra, edges with six FeTb6Al4Fe2 cuboctahedra, a faceface with one FeTb6Al4Fe2 cuboctahedra, and faces with seventeen AlTb6Al4Fe2 cuboctahedra. There are a spread of Fe–Al bond distances ranging from 2.70–2.76 Å. In the third Fe site, Fe is bonded to six Tb, two equivalent Fe, and four Al atoms to form FeTb6Al4Fe2 cuboctahedra that share corners with eight FeTb6Al6 cuboctahedra, corners with ten AlTb6Al4Fe2 cuboctahedra, edges with two equivalent FeTb6Al4Fe2 cuboctahedra, edges with four equivalent AlTb6Al4Fe2 cuboctahedra, faces with six FeTb6Al4Fe2 cuboctahedra, and faces with twelve AlTb6Al3Fe3 cuboctahedra. There are two shorter (2.64 Å) and two longer (2.74 Å) Fe–Al bond lengths. There are five inequivalent Al sites. In the first Al site, Al is bonded to six Tb, two equivalent Fe, and four Al atoms to form distorted AlTb6Al4Fe2 cuboctahedra that share corners with five FeTb6Al4Fe2 cuboctahedra, corners with thirteen AlTb6Al4Fe2 cuboctahedra, edges with two equivalent FeTb6Al4Fe2 cuboctahedra, edges with four equivalent AlTb6Al4Fe2 cuboctahedra, faces with six FeTb6Al4Fe2 cuboctahedra, and faces with twelve AlTb6Al3Fe3 cuboctahedra. There are a spread of Al–Al bond distances ranging from 2.73–2.81 Å. In the second Al site, Al is bonded to six Tb, three Fe, and three Al atoms to form distorted AlTb6Al3Fe3 cuboctahedra that share corners with six FeTb6Al4Fe2 cuboctahedra, corners with twelve AlTb6Al4Fe2 cuboctahedra, edges with six equivalent AlTb6Al3Fe3 cuboctahedra, faces with nine FeTb6Al4Fe2 cuboctahedra, and faces with nine AlTb6Al4Fe2 cuboctahedra. There are one shorter (2.72 Å) and one longer (2.77 Å) Al–Al bond lengths. In the third Al site, Al is bonded to six equivalent Tb, two equivalent Fe, and four Al atoms to form AlTb6Al4Fe2 cuboctahedra that share corners with four equivalent FeTb6Al6 cuboctahedra, corners with fourteen AlTb6Al3Fe3 cuboctahedra, edges with six equivalent AlTb6Al4Fe2 cuboctahedra, faces with six equivalent FeTb6Al6 cuboctahedra, and faces with twelve AlTb6Al4Fe2 cuboctahedra. Both Al–Al bond lengths are 2.77 Å. In the fourth Al site, Al is bonded to six Tb, four Fe, and two equivalent Al atoms to form AlTb6Al2Fe4 cuboctahedra that share corners with four equivalent FeTb6Al6 cuboctahedra, corners with fourteen AlTb6Al4Fe2 cuboctahedra, edges with six AlTb6Al2Fe4 cuboctahedra, faces with eight AlTb6Al4Fe2 cuboctahedra, and faces with ten FeTb6Al4Fe2 cuboctahedra. In the fifth Al site, Al is bonded to six Tb, two equivalent Fe, and four Al atoms to form AlTb6Al4Fe2 cuboctahedra that share corners with six FeTb6Al4Fe2 cuboctahedra, corners with twelve AlTb6Al4Fe2 cuboctahedra, edges with six AlTb6Al2Fe4 cuboctahedra, faces with seven FeTb6Al4Fe2 cuboctahedra, and faces with eleven AlTb6Al4Fe2 cuboctahedra.« less

Authors:

The Materials Project

Publication Date:

Fri Jun 05 00:00:00 EDT 2020

Other Number(s):

mp-1217721

DOE Contract Number:  

AC02-05CH11231; EDCBEE

Research Org.:

Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project

Sponsoring Org.:

USDOE Office of Science (SC), Basic Energy Sciences (BES)

Collaborations:

MIT; UC Berkeley; Duke; U Louvain

Subject:

36 MATERIALS SCIENCE

Keywords:

crystal structure; Tb3(Al2Fe)2; Al-Fe-Tb

OSTI Identifier:

1707016

DOI:

https://doi.org/10.17188/1707016