Materials Data on Pr7Al7Co6 by Materials Project
Pr7Co6Al7 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. there are three inequivalent Pr sites. In the first Pr site, Pr is bonded in a body-centered cubic geometry to eight equivalent Al atoms. All Pr–Al bond lengths are 3.18 Å. In the second Pr site, Pr is bonded in a 11-coordinate geometry to six Co and five Al atoms. There are two shorter (2.97 Å) and four longer (3.07 Å) Pr–Co bond lengths. There are a spread of Pr–Al bond distances ranging from 3.03–3.34 Å. In the third Pr site, Pr is bonded in a 1-coordinate geometry to four Co and six Al atoms. There are a spread of Pr–Co bond distances ranging from 2.65–3.14 Å. There are a spread of Pr–Al bond distances ranging from 3.15–3.39 Å. There are two inequivalent Co sites. In the first Co site, Co is bonded in a 9-coordinate geometry to four Pr, one Co, and four Al atoms. The Co–Co bond length is 2.43 Å. There are two shorter (2.50 Å) and two longer (2.68 Å) Co–Al bond lengths. In the second Co site, Co is bonded in a 9-coordinate geometry to six Pr and three Al atoms. There are two shorter (2.54 Å) and one longer (2.80 Å) Co–Al bond lengths. There are three inequivalent Al sites. In the first Al site, Al is bonded to four equivalent Pr and four equivalent Co atoms to form distorted AlPr4Co4 cuboctahedra that share corners with eight equivalent AlPr5Al2Co5 cuboctahedra and faces with two equivalent AlPr4Co4 cuboctahedra. In the second Al site, Al is bonded to five Pr, five Co, and two equivalent Al atoms to form distorted AlPr5Al2Co5 cuboctahedra that share corners with four equivalent AlPr4Co4 cuboctahedra and faces with two equivalent AlPr5Al2Co5 cuboctahedra. Both Al–Al bond lengths are 2.80 Å. In the third Al site, Al is bonded in a 2-coordinate geometry to seven Pr, two equivalent Co, and one Al atom.
- 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:
- 1276090
- Report Number(s):
- mp-5711
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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