U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Y2(CuNi)5 by Materials Project
Abstract
Y2(NiCu)5 crystallizes in the orthorhombic Pmmm 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 twelve Ni and six Cu atoms. There are eight shorter (3.18 Å) and four longer (3.19 Å) Y–Ni bond lengths. There are two shorter (2.85 Å) and four longer (2.89 Å) Y–Cu bond lengths. In the second Y site, Y is bonded in a 6-coordinate geometry to eight equivalent Ni and ten Cu atoms. All Y–Ni bond lengths are 3.19 Å. There are a spread of Y–Cu bond distances ranging from 2.87–3.19 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded to four equivalent Y, four equivalent Ni, and four equivalent Cu atoms to form NiY4Cu4Ni4 cuboctahedra that share corners with four equivalent CuY4Cu4Ni4 cuboctahedra, corners with twelve NiY4Cu5Ni3 cuboctahedra, edges with ten NiY4Cu5Ni3 cuboctahedra, and faces with ten NiY4Cu4Ni4 cuboctahedra. All Ni–Ni bond lengths are 2.48 Å. All Ni–Cu bond lengths are 2.46 Å. In the second Ni site, Ni is bonded to four Y, three Ni, and five Cu atoms to form NiY4Cu5Ni3 cuboctahedra that share corners with two equivalent CuY4Cu4Ni4more »
- Authors:
- Publication Date:
- Other Number(s):
- mp-1216156
- 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; Y2(CuNi)5; Cu-Ni-Y
- OSTI Identifier:
- 1752220
- DOI:
- https://doi.org/10.17188/1752220
Citation Formats
The Materials Project. Materials Data on Y2(CuNi)5 by Materials Project. United States: N. p., 2019.
Web. doi:10.17188/1752220.
The Materials Project. Materials Data on Y2(CuNi)5 by Materials Project. United States. doi:https://doi.org/10.17188/1752220
The Materials Project. 2019.
"Materials Data on Y2(CuNi)5 by Materials Project". United States. doi:https://doi.org/10.17188/1752220. https://www.osti.gov/servlets/purl/1752220. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1752220,
title = {Materials Data on Y2(CuNi)5 by Materials Project},
author = {The Materials Project},
abstractNote = {Y2(NiCu)5 crystallizes in the orthorhombic Pmmm 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 twelve Ni and six Cu atoms. There are eight shorter (3.18 Å) and four longer (3.19 Å) Y–Ni bond lengths. There are two shorter (2.85 Å) and four longer (2.89 Å) Y–Cu bond lengths. In the second Y site, Y is bonded in a 6-coordinate geometry to eight equivalent Ni and ten Cu atoms. All Y–Ni bond lengths are 3.19 Å. There are a spread of Y–Cu bond distances ranging from 2.87–3.19 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded to four equivalent Y, four equivalent Ni, and four equivalent Cu atoms to form NiY4Cu4Ni4 cuboctahedra that share corners with four equivalent CuY4Cu4Ni4 cuboctahedra, corners with twelve NiY4Cu5Ni3 cuboctahedra, edges with ten NiY4Cu5Ni3 cuboctahedra, and faces with ten NiY4Cu4Ni4 cuboctahedra. All Ni–Ni bond lengths are 2.48 Å. All Ni–Cu bond lengths are 2.46 Å. In the second Ni site, Ni is bonded to four Y, three Ni, and five Cu atoms to form NiY4Cu5Ni3 cuboctahedra that share corners with two equivalent CuY4Cu4Ni4 cuboctahedra, corners with fourteen NiY4Cu4Ni4 cuboctahedra, edges with two equivalent CuY4Cu4Ni4 cuboctahedra, edges with eight NiY4Cu4Ni4 cuboctahedra, faces with two equivalent CuY4Cu4Ni4 cuboctahedra, and faces with eight NiY4Cu4Ni4 cuboctahedra. There are one shorter (2.48 Å) and one longer (2.51 Å) Ni–Ni bond lengths. There are a spread of Ni–Cu bond distances ranging from 2.44–2.51 Å. There are three inequivalent Cu sites. In the first Cu site, Cu is bonded in a 12-coordinate geometry to three Y, four equivalent Ni, and two equivalent Cu atoms. Both Cu–Cu bond lengths are 2.46 Å. In the second Cu site, Cu is bonded in a 12-coordinate geometry to three Y and six Ni atoms. In the third Cu site, Cu is bonded to four equivalent Y, four equivalent Ni, and four equivalent Cu atoms to form CuY4Cu4Ni4 cuboctahedra that share corners with four equivalent CuY4Cu4Ni4 cuboctahedra, corners with twelve NiY4Cu5Ni3 cuboctahedra, edges with two equivalent CuY4Cu4Ni4 cuboctahedra, edges with eight equivalent NiY4Cu5Ni3 cuboctahedra, faces with two equivalent CuY4Cu4Ni4 cuboctahedra, and faces with eight equivalent NiY4Cu5Ni3 cuboctahedra.},
doi = {10.17188/1752220},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Sat Jan 12 00:00:00 EST 2019},
month = {Sat Jan 12 00:00:00 EST 2019}
}