Materials Data on DyAlCo by Materials Project
DyCoAl crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Dy sites. In the first Dy site, Dy is bonded in a 12-coordinate geometry to three equivalent Dy, five Co, and seven Al atoms. All Dy–Dy bond lengths are 3.25 Å. There are three shorter (2.89 Å) and two longer (3.18 Å) Dy–Co bond lengths. There are a spread of Dy–Al bond distances ranging from 3.13–3.16 Å. In the second Dy site, Dy is bonded in a 12-coordinate geometry to four Dy, seven Co, and five Al atoms. The Dy–Dy bond length is 2.92 Å. There are a spread of Dy–Co bond distances ranging from 2.99–3.10 Å. There are a spread of Dy–Al bond distances ranging from 3.02–3.17 Å. There are three inequivalent Co sites. In the first Co site, Co is bonded to six Dy and six Al atoms to form CoDy6Al6 cuboctahedra that share corners with four equivalent CoDy6Al6 cuboctahedra, corners with four equivalent AlDy6Al2Co4 cuboctahedra, edges with two equivalent CoDy6Al6 cuboctahedra, and faces with fourteen AlDy6Al2Co4 cuboctahedra. There are a spread of Co–Al bond distances ranging from 2.62–2.70 Å. In the second Co site, Co is bonded in a 12-coordinate geometry to six Dy, four Co, and two equivalent Al atoms. There are a spread of Co–Co bond distances ranging from 2.54–2.80 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 Dy, four equivalent Co, and two equivalent Al atoms. Both Co–Al bond lengths are 2.51 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded to six Dy, four Co, and two equivalent Al atoms to form distorted AlDy6Al2Co4 cuboctahedra that share corners with two equivalent CoDy6Al6 cuboctahedra, corners with four equivalent AlDy6Al4Co2 cuboctahedra, edges with six equivalent AlDy6Al2Co4 cuboctahedra, faces with three equivalent CoDy6Al6 cuboctahedra, and faces with eight AlDy6Al2Co4 cuboctahedra. Both Al–Al bond lengths are 2.76 Å. In the second Al site, Al is bonded to six Dy, two equivalent Co, and four Al atoms to form distorted AlDy6Al4Co2 cuboctahedra that share corners with eight AlDy6Al2Co4 cuboctahedra, edges with two equivalent AlDy6Al4Co2 cuboctahedra, faces with four equivalent CoDy6Al6 cuboctahedra, and faces with ten AlDy6Al2Co4 cuboctahedra. There are one shorter (2.67 Å) and one longer (2.72 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:
- 1652119
- Report Number(s):
- mp-1225470
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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