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Title: 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 » 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.« less

Authors:
Publication Date:
Other Number(s):
mp-1191857
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Research Org.:
Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
Collaborations:
MIT; UC Berkeley; Duke; U Louvain
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; Pr3AlNi8; Al-Ni-Pr
OSTI Identifier:
1734299
DOI:
https://doi.org/10.17188/1734299

Citation Formats

The Materials Project. Materials Data on Pr3AlNi8 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1734299.
The Materials Project. Materials Data on Pr3AlNi8 by Materials Project. United States. doi:https://doi.org/10.17188/1734299
The Materials Project. 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:Fri Jan 11 00:00:00 EST 2019
@article{osti_1734299,
title = {Materials Data on Pr3AlNi8 by Materials Project},
author = {The 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}
}