Materials Data on HoAlFe by Materials Project

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

DOI:https://doi.org/10.17188/1728340· OSTI ID:1728340

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 four Ho, seven Fe, and five Al atoms. There are a spread of Ho–Ho bond distances ranging from 3.18–3.28 Å. There are a spread of Ho–Fe bond distances ranging from 3.09–3.18 Å. All Ho–Al bond lengths are 3.13 Å. In the second Ho site, Ho is bonded in a 12-coordinate geometry to three equivalent Ho, five Fe, and seven Al atoms. There are a spread of Ho–Fe bond distances ranging from 3.02–3.27 Å. There are a spread of Ho–Al bond distances ranging from 3.05–3.22 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded to six Ho, two equivalent Fe, and four Al atoms to form distorted FeHo6Al4Fe2 cuboctahedra that share corners with four equivalent FeHo6Al2Fe4 cuboctahedra, corners with eight AlHo6Fe6 cuboctahedra, edges with six equivalent FeHo6Al4Fe2 cuboctahedra, faces with eight FeHo6Al4Fe2 cuboctahedra, and faces with twelve AlHo6Fe6 cuboctahedra. Both Fe–Fe bond lengths are 2.52 Å. There are a spread of Fe–Al bond distances ranging from 2.59–2.74 Å. In the second Fe site, Fe is bonded to six Ho, four Fe, and two equivalent Al atoms to form FeHo6Al2Fe4 cuboctahedra that share corners with eight FeHo6Al4Fe2 cuboctahedra, corners with ten AlHo6Al4Fe2 cuboctahedra, edges with two equivalent FeHo6Al2Fe4 cuboctahedra, edges with four equivalent AlHo6Al4Fe2 cuboctahedra, faces with eight AlHo6Fe6 cuboctahedra, and faces with ten FeHo6Al4Fe2 cuboctahedra. There are one shorter (2.66 Å) and one longer (2.73 Å) Fe–Fe bond lengths. There are one shorter (2.64 Å) and one longer (2.77 Å) Fe–Al bond lengths. There are three inequivalent Al sites. In the first Al site, Al is bonded to six Ho and six Fe atoms to form AlHo6Fe6 cuboctahedra that share corners with four equivalent FeHo6Al4Fe2 cuboctahedra, corners with fourteen AlHo6Fe6 cuboctahedra, edges with six AlHo6Fe6 cuboctahedra, faces with four equivalent AlHo6Al4Fe2 cuboctahedra, and faces with fourteen FeHo6Al4Fe2 cuboctahedra. In the second Al site, Al is bonded to six Ho, two equivalent Fe, and four Al atoms to form AlHo6Al4Fe2 cuboctahedra that share corners with eight AlHo6Fe6 cuboctahedra, corners with ten FeHo6Al4Fe2 cuboctahedra, edges with two equivalent AlHo6Al4Fe2 cuboctahedra, edges with four equivalent FeHo6Al2Fe4 cuboctahedra, faces with eight FeHo6Al4Fe2 cuboctahedra, and faces with ten AlHo6Fe6 cuboctahedra. There are a spread of Al–Al bond distances ranging from 2.63–2.76 Å. In the third Al site, Al is bonded to six Ho, two equivalent Fe, and four equivalent Al atoms to form AlHo6Al4Fe2 cuboctahedra that share corners with six AlHo6Fe6 cuboctahedra, corners with twelve FeHo6Al4Fe2 cuboctahedra, edges with six AlHo6Fe6 cuboctahedra, faces with eight equivalent AlHo6Al4Fe2 cuboctahedra, and faces with ten FeHo6Al4Fe2 cuboctahedra.

• 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: 1728340
• Report Number(s): mp-1223944
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Al-Fe-Ho
HoAlFe
crystal structure