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Title: Materials Data on Y4ZrNi25 by Materials Project

Abstract

Y4ZrNi25 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. there are two inequivalent Y sites. In the first Y site, Y is bonded in a 6-coordinate geometry to eighteen Ni atoms. There are a spread of Y–Ni bond distances ranging from 2.80–3.15 Å. In the second Y site, Y is bonded in a 6-coordinate geometry to eighteen Ni atoms. There are a spread of Y–Ni bond distances ranging from 2.81–3.13 Å. Zr is bonded in a 6-coordinate geometry to eighteen Ni atoms. There are a spread of Zr–Ni bond distances ranging from 2.77–3.13 Å. There are eleven inequivalent Ni sites. In the first Ni site, Ni is bonded in a 12-coordinate geometry to two equivalent Y, one Zr, and eight Ni atoms. There are a spread of Ni–Ni bond distances ranging from 2.40–2.81 Å. In the second Ni site, Ni is bonded in a 12-coordinate geometry to three Y and six Ni atoms. There are two shorter (2.41 Å) and four longer (2.42 Å) Ni–Ni bond lengths. In the third Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Y and six Ni atoms. There are two shorter (2.41 Å) and four longer (2.42more » Å) Ni–Ni bond lengths. In the fourth Ni site, Ni is bonded in a 12-coordinate geometry to three Y and six Ni atoms. All Ni–Ni bond lengths are 2.41 Å. In the fifth Ni site, Ni is bonded in a 12-coordinate geometry to one Y, two equivalent Zr, and nine Ni atoms. There are a spread of Ni–Ni bond distances ranging from 2.39–2.72 Å. In the sixth Ni site, Ni is bonded to four equivalent Zr and eight Ni atoms to form NiZr4Ni8 cuboctahedra that share corners with sixteen NiY2Zr2Ni8 cuboctahedra, edges with ten NiY2Zr2Ni8 cuboctahedra, and faces with ten NiZr4Ni8 cuboctahedra. All Ni–Ni bond lengths are 2.42 Å. In the seventh Ni site, Ni is bonded to four equivalent Y and eight Ni atoms to form NiY4Ni8 cuboctahedra that share corners with sixteen NiZr4Ni8 cuboctahedra, edges with ten NiY2Zr2Ni8 cuboctahedra, and faces with ten NiY4Ni8 cuboctahedra. There are two shorter (2.43 Å) and two longer (2.44 Å) Ni–Ni bond lengths. In the eighth Ni site, Ni is bonded to four equivalent Y and eight Ni atoms to form a mixture of face, edge, and corner-sharing NiY4Ni8 cuboctahedra. All Ni–Ni bond lengths are 2.43 Å. In the ninth Ni site, Ni is bonded to two equivalent Y, two equivalent Zr, and eight Ni atoms to form a mixture of face, edge, and corner-sharing NiY2Zr2Ni8 cuboctahedra. There are one shorter (2.41 Å) and one longer (2.47 Å) Ni–Ni bond lengths. In the tenth Ni site, Ni is bonded to four Y and eight Ni atoms to form a mixture of face, edge, and corner-sharing NiY4Ni8 cuboctahedra. Both Ni–Ni bond lengths are 2.44 Å. In the eleventh Ni site, Ni is bonded to four equivalent Y and eight Ni atoms to form a mixture of face, edge, and corner-sharing NiY4Ni8 cuboctahedra. Both Ni–Ni bond lengths are 2.44 Å.« less

Authors:
Publication Date:
Other Number(s):
mp-1216356
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; Y4ZrNi25; Ni-Y-Zr
OSTI Identifier:
1694906
DOI:
https://doi.org/10.17188/1694906

Citation Formats

The Materials Project. Materials Data on Y4ZrNi25 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1694906.
The Materials Project. Materials Data on Y4ZrNi25 by Materials Project. United States. doi:https://doi.org/10.17188/1694906
The Materials Project. 2020. "Materials Data on Y4ZrNi25 by Materials Project". United States. doi:https://doi.org/10.17188/1694906. https://www.osti.gov/servlets/purl/1694906. Pub date:Fri Jun 05 00:00:00 EDT 2020
@article{osti_1694906,
title = {Materials Data on Y4ZrNi25 by Materials Project},
author = {The Materials Project},
abstractNote = {Y4ZrNi25 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. there are two inequivalent Y sites. In the first Y site, Y is bonded in a 6-coordinate geometry to eighteen Ni atoms. There are a spread of Y–Ni bond distances ranging from 2.80–3.15 Å. In the second Y site, Y is bonded in a 6-coordinate geometry to eighteen Ni atoms. There are a spread of Y–Ni bond distances ranging from 2.81–3.13 Å. Zr is bonded in a 6-coordinate geometry to eighteen Ni atoms. There are a spread of Zr–Ni bond distances ranging from 2.77–3.13 Å. There are eleven inequivalent Ni sites. In the first Ni site, Ni is bonded in a 12-coordinate geometry to two equivalent Y, one Zr, and eight Ni atoms. There are a spread of Ni–Ni bond distances ranging from 2.40–2.81 Å. In the second Ni site, Ni is bonded in a 12-coordinate geometry to three Y and six Ni atoms. There are two shorter (2.41 Å) and four longer (2.42 Å) Ni–Ni bond lengths. In the third Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Y and six Ni atoms. There are two shorter (2.41 Å) and four longer (2.42 Å) Ni–Ni bond lengths. In the fourth Ni site, Ni is bonded in a 12-coordinate geometry to three Y and six Ni atoms. All Ni–Ni bond lengths are 2.41 Å. In the fifth Ni site, Ni is bonded in a 12-coordinate geometry to one Y, two equivalent Zr, and nine Ni atoms. There are a spread of Ni–Ni bond distances ranging from 2.39–2.72 Å. In the sixth Ni site, Ni is bonded to four equivalent Zr and eight Ni atoms to form NiZr4Ni8 cuboctahedra that share corners with sixteen NiY2Zr2Ni8 cuboctahedra, edges with ten NiY2Zr2Ni8 cuboctahedra, and faces with ten NiZr4Ni8 cuboctahedra. All Ni–Ni bond lengths are 2.42 Å. In the seventh Ni site, Ni is bonded to four equivalent Y and eight Ni atoms to form NiY4Ni8 cuboctahedra that share corners with sixteen NiZr4Ni8 cuboctahedra, edges with ten NiY2Zr2Ni8 cuboctahedra, and faces with ten NiY4Ni8 cuboctahedra. There are two shorter (2.43 Å) and two longer (2.44 Å) Ni–Ni bond lengths. In the eighth Ni site, Ni is bonded to four equivalent Y and eight Ni atoms to form a mixture of face, edge, and corner-sharing NiY4Ni8 cuboctahedra. All Ni–Ni bond lengths are 2.43 Å. In the ninth Ni site, Ni is bonded to two equivalent Y, two equivalent Zr, and eight Ni atoms to form a mixture of face, edge, and corner-sharing NiY2Zr2Ni8 cuboctahedra. There are one shorter (2.41 Å) and one longer (2.47 Å) Ni–Ni bond lengths. In the tenth Ni site, Ni is bonded to four Y and eight Ni atoms to form a mixture of face, edge, and corner-sharing NiY4Ni8 cuboctahedra. Both Ni–Ni bond lengths are 2.44 Å. In the eleventh Ni site, Ni is bonded to four equivalent Y and eight Ni atoms to form a mixture of face, edge, and corner-sharing NiY4Ni8 cuboctahedra. Both Ni–Ni bond lengths are 2.44 Å.},
doi = {10.17188/1694906},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {6}
}