U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Pr3AlNi8 by Materials Project
Abstract
Pr3Ni8Al 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 Ni and three equivalent Al atoms. There are six shorter (2.90 Å) and three longer (3.19 Å) Pr–Ni 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 Ni atoms. There are six shorter (2.98 Å) and twelve longer (3.26 Å) Pr–Ni bond lengths. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded to five Pr, six Ni, and one Al atom to form distorted NiPr5AlNi6 cuboctahedra that share corners with two equivalent AlPr6Ni6 cuboctahedra, corners with fifteen equivalent NiPr5AlNi6 cuboctahedra, edges with eight equivalent NiPr5AlNi6 cuboctahedra, faces with three equivalent AlPr6Ni6 cuboctahedra, and faces with eleven equivalent NiPr5AlNi6 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.48–2.60 Å. The Ni–Al bond length is 2.56 Å. In the second Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Pr and six equivalent Ni atoms. In the third Ni site, Ni is bonded inmore »
- Publication Date:
- Other Number(s):
- mp-1191857
- DOE Contract Number:
- AC02-05CH11231
- Research Org.:
- LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
- Collaborations:
- The Materials Project; MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE; Al-Ni-Pr; Pr3AlNi8; crystal structure
- OSTI Identifier:
- 1734299
- DOI:
- https://doi.org/10.17188/1734299
Citation Formats
Materials Data on Pr3AlNi8 by Materials Project. United States: N. p., 2019.
Web. doi:10.17188/1734299.
Materials Data on Pr3AlNi8 by Materials Project. United States. doi:https://doi.org/10.17188/1734299
2019.
"Materials Data on Pr3AlNi8 by Materials Project". United States. doi:https://doi.org/10.17188/1734299. https://www.osti.gov/servlets/purl/1734299. Pub date:Thu Jan 10 23:00:00 EST 2019
@article{osti_1734299,
title = {Materials Data on Pr3AlNi8 by Materials Project},
abstractNote = {Pr3Ni8Al 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 Ni and three equivalent Al atoms. There are six shorter (2.90 Å) and three longer (3.19 Å) Pr–Ni 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 Ni atoms. There are six shorter (2.98 Å) and twelve longer (3.26 Å) Pr–Ni bond lengths. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded to five Pr, six Ni, and one Al atom to form distorted NiPr5AlNi6 cuboctahedra that share corners with two equivalent AlPr6Ni6 cuboctahedra, corners with fifteen equivalent NiPr5AlNi6 cuboctahedra, edges with eight equivalent NiPr5AlNi6 cuboctahedra, faces with three equivalent AlPr6Ni6 cuboctahedra, and faces with eleven equivalent NiPr5AlNi6 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.48–2.60 Å. The Ni–Al bond length is 2.56 Å. In the second Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Pr and six equivalent Ni atoms. In the third Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Pr and six equivalent Ni atoms. Al is bonded to six equivalent Pr and six equivalent Ni atoms to form AlPr6Ni6 cuboctahedra that share corners with twelve equivalent NiPr5AlNi6 cuboctahedra, edges with six equivalent AlPr6Ni6 cuboctahedra, and faces with eighteen equivalent NiPr5AlNi6 cuboctahedra.},
doi = {10.17188/1734299},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}