Materials Data on Pr3AlCo8 by Materials Project
Pr3Co8Al crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Pr sites. In the first Pr site, Pr is bonded in a 12-coordinate geometry to nine equivalent Co and three equivalent Al atoms. There are six shorter (2.94 Å) and three longer (3.25 Å) Pr–Co bond lengths. All Pr–Al bond lengths are 3.07 Å. In the second Pr site, Pr is bonded in a 6-coordinate geometry to eighteen Co atoms. There are six shorter (2.98 Å) and twelve longer (3.23 Å) Pr–Co bond lengths. There are three inequivalent Co sites. In the first Co site, Co is bonded to five Pr, six Co, and one Al atom to form distorted CoPr5AlCo6 cuboctahedra that share corners with two equivalent AlPr6Co6 cuboctahedra, corners with fifteen equivalent CoPr5AlCo6 cuboctahedra, edges with eight equivalent CoPr5AlCo6 cuboctahedra, faces with three equivalent AlPr6Co6 cuboctahedra, and faces with eleven equivalent CoPr5AlCo6 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.45–2.59 Å. The Co–Al bond length is 2.62 Å. In the second Co site, Co is bonded in a 12-coordinate geometry to three equivalent Pr and six equivalent Co atoms. In the third Co site, Co is bonded in a 12-coordinate geometry to three equivalent Pr and six equivalent Co atoms. Al is bonded to six equivalent Pr and six equivalent Co atoms to form AlPr6Co6 cuboctahedra that share corners with twelve equivalent CoPr5AlCo6 cuboctahedra, edges with six equivalent AlPr6Co6 cuboctahedra, and faces with eighteen equivalent CoPr5AlCo6 cuboctahedra.
- 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:
- 1680945
- Report Number(s):
- mp-1209475
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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