Materials Data on HoAlCo by Materials Project
HoCoAl 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 Co, and seven Al atoms. There are two shorter (3.25 Å) and one longer (3.26 Å) Ho–Ho bond lengths. There are three shorter (2.89 Å) and two longer (3.19 Å) Ho–Co bond lengths. There are a spread of Ho–Al bond distances ranging from 3.13–3.17 Å. In the second Ho site, Ho is bonded in a 12-coordinate geometry to four Ho, seven Co, and five Al atoms. The Ho–Ho bond length is 2.92 Å. There are a spread of Ho–Co bond distances ranging from 2.99–3.11 Å. There are a spread of Ho–Al bond distances ranging from 3.01–3.17 Å. There are three inequivalent Co sites. In the first Co site, Co is bonded to six Ho and six Al atoms to form CoHo6Al6 cuboctahedra that share corners with four equivalent CoHo6Al6 cuboctahedra, corners with four equivalent AlHo6Al2Co4 cuboctahedra, edges with two equivalent CoHo6Al6 cuboctahedra, and faces with fourteen AlHo6Al2Co4 cuboctahedra. There are a spread of Co–Al bond distances ranging from 2.62–2.71 Å. In the second Co site, Co is bonded in a 12-coordinate geometry to six Ho, four Co, and two equivalent Al atoms. There are a spread of Co–Co bond distances ranging from 2.54–2.81 Å. Both Co–Al bond lengths are 2.51 Å. In the third Co site, Co is bonded in a 12-coordinate geometry to six Ho, four equivalent Co, and two equivalent Al atoms. Both Co–Al bond lengths are 2.52 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded to six Ho, four Co, and two equivalent Al atoms to form distorted AlHo6Al2Co4 cuboctahedra that share corners with two equivalent CoHo6Al6 cuboctahedra, corners with four equivalent AlHo6Al4Co2 cuboctahedra, edges with six equivalent AlHo6Al2Co4 cuboctahedra, faces with three equivalent CoHo6Al6 cuboctahedra, and faces with eight AlHo6Al2Co4 cuboctahedra. Both Al–Al bond lengths are 2.77 Å. In the second Al site, Al is bonded to six Ho, two equivalent Co, and four Al atoms to form distorted AlHo6Al4Co2 cuboctahedra that share corners with eight AlHo6Al2Co4 cuboctahedra, edges with two equivalent AlHo6Al4Co2 cuboctahedra, faces with four equivalent CoHo6Al6 cuboctahedra, and faces with ten AlHo6Al2Co4 cuboctahedra. There are one shorter (2.66 Å) and one longer (2.73 Å) Al–Al bond lengths.
- Research Organization:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Contributing Organization:
- MIT; UC Berkeley; Duke; U Louvain
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- OSTI ID:
- 1705883
- Report Number(s):
- mp-1224090
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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