Materials Data on TaAlFe by Materials Project

Abstract

TaFeAl crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are five inequivalent Ta sites. In the first Ta site, Ta is bonded in a 12-coordinate geometry to four Ta, five Fe, and seven Al atoms. There are a spread of Ta–Ta bond distances ranging from 2.98–3.16 Å. There are a spread of Ta–Fe bond distances ranging from 2.79–2.94 Å. There are a spread of Ta–Al bond distances ranging from 2.86–2.93 Å. In the second Ta site, Ta is bonded in a 12-coordinate geometry to four Ta, seven Fe, and five Al atoms. There are one shorter (2.90 Å) and two longer (3.02 Å) Ta–Ta bond lengths. There are a spread of Ta–Fe bond distances ranging from 2.84–2.94 Å. There are a spread of Ta–Al bond distances ranging from 2.81–2.92 Å. In the third Ta site, Ta is bonded in a 12-coordinate geometry to four Ta, seven Fe, and five Al atoms. There are one shorter (2.98 Å) and two longer (3.02 Å) Ta–Ta bond lengths. There are a spread of Ta–Fe bond distances ranging from 2.84–2.94 Å. There are a spread of Ta–Al bond distances ranging from 2.81–2.92 Å. In the fourth Ta site, Ta is bonded in a 12-coordinate geometry to four Ta, five Fe, and seven Al atoms. There are a spread of Ta–Fe bond distances ranging from 2.79–2.94 Å. There are a spread of Ta–Al bond distances ranging from 2.86–2.93 Å. In the fifth Ta site, Ta is bonded in a 12-coordinate geometry to four Ta, five Fe, and seven Al atoms. The Ta–Ta bond length is 3.16 Å. There are a spread of Ta–Fe bond distances ranging from 2.79–2.94 Å. There are a spread of Ta–Al bond distances ranging from 2.86–2.93 Å. There are three inequivalent Fe sites. In the first Fe site, Fe is bonded to six Ta and six Al atoms to form distorted FeTa6Al6 cuboctahedra that share corners with four equivalent AlTa6Al2Fe4 cuboctahedra, corners with fourteen FeTa6Al6 cuboctahedra, edges with six FeTa6Al6 cuboctahedra, faces with four equivalent FeTa6Al2Fe4 cuboctahedra, and faces with fourteen AlTa6Al2Fe4 cuboctahedra. There are a spread of Fe–Al bond distances ranging from 2.40–2.50 Å. In the second Fe site, Fe is bonded to six Ta, four Fe, and two equivalent Al atoms to form distorted FeTa6Al2Fe4 cuboctahedra that share corners with eight FeTa6Al6 cuboctahedra, corners with ten AlTa6Al2Fe4 cuboctahedra, edges with two equivalent FeTa6Al2Fe4 cuboctahedra, edges with four equivalent AlTa6Al4Fe2 cuboctahedra, faces with eight AlTa6Al2Fe4 cuboctahedra, and faces with ten FeTa6Al6 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.36–2.57 Å. Both Fe–Al bond lengths are 2.44 Å. In the third Fe site, Fe is bonded to six Ta, four equivalent Fe, and two equivalent Al atoms to form distorted FeTa6Al2Fe4 cuboctahedra that share corners with six FeTa6Al6 cuboctahedra, corners with twelve AlTa6Al2Fe4 cuboctahedra, edges with six FeTa6Al6 cuboctahedra, faces with eight equivalent FeTa6Al2Fe4 cuboctahedra, and faces with ten AlTa6Al2Fe4 cuboctahedra. Both Fe–Al bond lengths are 2.46 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded to six Ta, four Fe, and two equivalent Al atoms to form distorted AlTa6Al2Fe4 cuboctahedra that share corners with four equivalent AlTa6Al4Fe2 cuboctahedra, corners with eight FeTa6Al6 cuboctahedra, edges with six equivalent AlTa6Al2Fe4 cuboctahedra, faces with eight AlTa6Al2Fe4 cuboctahedra, and faces with twelve FeTa6Al6 cuboctahedra. Both Al–Al bond lengths are 2.57 Å. In the second Al site, Al is bonded to six Ta, two equivalent Fe, and four Al atoms to form distorted AlTa6Al4Fe2 cuboctahedra that share corners with eight AlTa6Al2Fe4 cuboctahedra, corners with ten FeTa6Al2Fe4 cuboctahedra, edges with two equivalent AlTa6Al4Fe2 cuboctahedra, edges with four equivalent FeTa6Al2Fe4 cuboctahedra, faces with eight FeTa6Al6 cuboctahedra, and faces with ten AlTa6Al2Fe4 cuboctahedra. There are one shorter (2.40 Å) and one longer (2.55 Å) Al–Al bond lengths.