Materials Data on HoAlFe by Materials Project

Dataset · Sun Jan 13 04:00:00 EST 2019

DOI:https://doi.org/10.17188/1718252· OSTI ID:1718252

HoFeAl crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Ho sites. In the first Ho site, Ho is bonded in a 12-coordinate geometry to three equivalent Ho, five Fe, and seven Al atoms. There are one shorter (3.26 Å) and two longer (3.28 Å) Ho–Ho bond lengths. There are a spread of Ho–Fe bond distances ranging from 3.01–3.18 Å. There are a spread of Ho–Al bond distances ranging from 3.12–3.16 Å. In the second Ho site, Ho is bonded in a 12-coordinate geometry to four Ho, seven Fe, and five Al atoms. The Ho–Ho bond length is 3.06 Å. There are a spread of Ho–Fe bond distances ranging from 3.06–3.19 Å. There are a spread of Ho–Al bond distances ranging from 3.03–3.20 Å. There are three inequivalent Fe sites. In the first Fe site, Fe is bonded to six Ho and six Al atoms to form FeHo6Al6 cuboctahedra that share corners with four equivalent AlHo6Al2Fe4 cuboctahedra, corners with six FeHo6Al6 cuboctahedra, edges with six FeHo6Al6 cuboctahedra, and faces with fourteen AlHo6Al2Fe4 cuboctahedra. There are a spread of Fe–Al bond distances ranging from 2.61–2.74 Å. In the second Fe site, Fe is bonded in a 12-coordinate geometry to six Ho, four Fe, and two equivalent Al atoms. There are a spread of Fe–Fe bond distances ranging from 2.48–2.89 Å. Both Fe–Al bond lengths are 2.61 Å. In the third Fe site, Fe is bonded to six Ho, four equivalent Fe, and two equivalent Al atoms to form distorted FeHo6Al2Fe4 cuboctahedra that share corners with six FeHo6Al6 cuboctahedra, corners with twelve AlHo6Al2Fe4 cuboctahedra, edges with six FeHo6Al6 cuboctahedra, and faces with ten AlHo6Al2Fe4 cuboctahedra. Both Fe–Al bond lengths are 2.61 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded to six Ho, four Fe, and two equivalent Al atoms to form distorted AlHo6Al2Fe4 cuboctahedra that share corners with four FeHo6Al6 cuboctahedra, corners with four equivalent AlHo6Al4Fe2 cuboctahedra, edges with six equivalent AlHo6Al2Fe4 cuboctahedra, faces with six FeHo6Al6 cuboctahedra, and faces with eight AlHo6Al2Fe4 cuboctahedra. Both Al–Al bond lengths are 2.81 Å. In the second Al site, Al is bonded to six Ho, two equivalent Fe, and four Al atoms to form distorted AlHo6Al4Fe2 cuboctahedra that share corners with four equivalent FeHo6Al2Fe4 cuboctahedra, corners with eight AlHo6Al2Fe4 cuboctahedra, edges with two equivalent AlHo6Al4Fe2 cuboctahedra, faces with six FeHo6Al6 cuboctahedra, and faces with ten AlHo6Al2Fe4 cuboctahedra. There are one shorter (2.65 Å) and one longer (2.72 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: 1718252
• Report Number(s): mp-1224022
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Al-Fe-Ho
HoAlFe
crystal structure