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Title: Materials Data on Y3AlNi8 by Materials Project

Abstract

Y3Ni8Al crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Y sites. In the first Y site, Y is bonded to nine Ni and three equivalent Al atoms to form YAl3Ni9 cuboctahedra that share corners with three equivalent NiY3Al3Ni6 cuboctahedra, corners with three equivalent AlY5Ni3 hexagonal bipyramids, edges with six equivalent YAl3Ni9 cuboctahedra, edges with three equivalent AlY5Ni3 hexagonal bipyramids, and faces with five NiY3Al3Ni6 cuboctahedra. There are six shorter (2.67 Å) and three longer (2.93 Å) Y–Ni bond lengths. All Y–Al bond lengths are 2.93 Å. In the second Y site, Y is bonded in a 6-coordinate geometry to twelve Ni and one Al atom. There are a spread of Y–Ni bond distances ranging from 2.80–3.07 Å. The Y–Al bond length is 3.36 Å. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded in a 10-coordinate geometry to four Y and six Ni atoms. There are a spread of Ni–Ni bond distances ranging from 2.42–2.65 Å. In the second Ni site, Ni is bonded to three equivalent Y, six equivalent Ni, and three equivalent Al atoms to form NiY3Al3Ni6 cuboctahedra that share corners with three equivalent YAl3Ni9 cuboctahedra,more » corners with six equivalent NiY6Ni6 cuboctahedra, corners with three equivalent AlY5Ni3 hexagonal bipyramids, edges with six equivalent NiY3Al3Ni6 cuboctahedra, edges with three equivalent AlY5Ni3 hexagonal bipyramids, and faces with three equivalent YAl3Ni9 cuboctahedra. All Ni–Al bond lengths are 2.93 Å. In the third Ni site, Ni is bonded to six equivalent Y and six equivalent Ni atoms to form NiY6Ni6 cuboctahedra that share corners with six equivalent NiY3Al3Ni6 cuboctahedra, corners with six equivalent AlY5Ni3 hexagonal bipyramids, edges with six equivalent NiY6Ni6 cuboctahedra, and faces with two equivalent YAl3Ni9 cuboctahedra. Al is bonded to five Y and three equivalent Ni atoms to form distorted AlY5Ni3 hexagonal bipyramids that share corners with three equivalent YAl3Ni9 cuboctahedra, corners with nine NiY3Al3Ni6 cuboctahedra, edges with three equivalent YAl3Ni9 cuboctahedra, edges with three equivalent NiY3Al3Ni6 cuboctahedra, and edges with six equivalent AlY5Ni3 hexagonal bipyramids.« less

Authors:
Publication Date:
Other Number(s):
mp-1192326
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; Y3AlNi8; Al-Ni-Y
OSTI Identifier:
1705767
DOI:
https://doi.org/10.17188/1705767

Citation Formats

The Materials Project. Materials Data on Y3AlNi8 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1705767.
The Materials Project. Materials Data on Y3AlNi8 by Materials Project. United States. doi:https://doi.org/10.17188/1705767
The Materials Project. 2019. "Materials Data on Y3AlNi8 by Materials Project". United States. doi:https://doi.org/10.17188/1705767. https://www.osti.gov/servlets/purl/1705767. Pub date:Fri Jan 11 00:00:00 EST 2019
@article{osti_1705767,
title = {Materials Data on Y3AlNi8 by Materials Project},
author = {The Materials Project},
abstractNote = {Y3Ni8Al crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Y sites. In the first Y site, Y is bonded to nine Ni and three equivalent Al atoms to form YAl3Ni9 cuboctahedra that share corners with three equivalent NiY3Al3Ni6 cuboctahedra, corners with three equivalent AlY5Ni3 hexagonal bipyramids, edges with six equivalent YAl3Ni9 cuboctahedra, edges with three equivalent AlY5Ni3 hexagonal bipyramids, and faces with five NiY3Al3Ni6 cuboctahedra. There are six shorter (2.67 Å) and three longer (2.93 Å) Y–Ni bond lengths. All Y–Al bond lengths are 2.93 Å. In the second Y site, Y is bonded in a 6-coordinate geometry to twelve Ni and one Al atom. There are a spread of Y–Ni bond distances ranging from 2.80–3.07 Å. The Y–Al bond length is 3.36 Å. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded in a 10-coordinate geometry to four Y and six Ni atoms. There are a spread of Ni–Ni bond distances ranging from 2.42–2.65 Å. In the second Ni site, Ni is bonded to three equivalent Y, six equivalent Ni, and three equivalent Al atoms to form NiY3Al3Ni6 cuboctahedra that share corners with three equivalent YAl3Ni9 cuboctahedra, corners with six equivalent NiY6Ni6 cuboctahedra, corners with three equivalent AlY5Ni3 hexagonal bipyramids, edges with six equivalent NiY3Al3Ni6 cuboctahedra, edges with three equivalent AlY5Ni3 hexagonal bipyramids, and faces with three equivalent YAl3Ni9 cuboctahedra. All Ni–Al bond lengths are 2.93 Å. In the third Ni site, Ni is bonded to six equivalent Y and six equivalent Ni atoms to form NiY6Ni6 cuboctahedra that share corners with six equivalent NiY3Al3Ni6 cuboctahedra, corners with six equivalent AlY5Ni3 hexagonal bipyramids, edges with six equivalent NiY6Ni6 cuboctahedra, and faces with two equivalent YAl3Ni9 cuboctahedra. Al is bonded to five Y and three equivalent Ni atoms to form distorted AlY5Ni3 hexagonal bipyramids that share corners with three equivalent YAl3Ni9 cuboctahedra, corners with nine NiY3Al3Ni6 cuboctahedra, edges with three equivalent YAl3Ni9 cuboctahedra, edges with three equivalent NiY3Al3Ni6 cuboctahedra, and edges with six equivalent AlY5Ni3 hexagonal bipyramids.},
doi = {10.17188/1705767},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}