U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on ZrScVNi3 by Materials Project
Abstract
ScZrVNi3 is Frank-Kasper $$\mu$$ Phase-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. Sc is bonded in a 12-coordinate geometry to four equivalent Zr, three equivalent V, and nine equivalent Ni atoms. There are one shorter (3.05 Å) and three longer (3.06 Å) Sc–Zr bond lengths. All Sc–V bond lengths are 2.97 Å. There are three shorter (2.82 Å) and six longer (2.95 Å) Sc–Ni bond lengths. Zr is bonded in a 12-coordinate geometry to four equivalent Sc, three equivalent V, and nine equivalent Ni atoms. All Zr–V bond lengths are 2.96 Å. There are three shorter (2.80 Å) and six longer (2.97 Å) Zr–Ni bond lengths. V is bonded to three equivalent Sc, three equivalent Zr, and six equivalent Ni atoms to form distorted VZr3Sc3Ni6 cuboctahedra that share corners with six equivalent VZr3Sc3Ni6 cuboctahedra, corners with twelve equivalent NiZr3Sc3V2Ni4 cuboctahedra, edges with six equivalent VZr3Sc3Ni6 cuboctahedra, and faces with eighteen equivalent NiZr3Sc3V2Ni4 cuboctahedra. There are three shorter (2.44 Å) and three longer (2.45 Å) V–Ni bond lengths. Ni is bonded to three equivalent Sc, three equivalent Zr, two equivalent V, and four equivalent Ni atoms to form distorted NiZr3Sc3V2Ni4 cuboctahedra that share corners with four equivalent VZr3Sc3Ni6 cuboctahedra, corners with fourteen equivalent NiZr3Sc3V2Ni4 cuboctahedra, edges with six equivalent NiZr3Sc3V2Ni4 cuboctahedra, faces with six equivalent VZr3Sc3Ni6 cuboctahedra, and faces with twelve equivalent NiZr3Sc3V2Ni4 cuboctahedra. There are two shorter (2.53 Å) and two longer (2.55 Å) Ni–Ni bond lengths.
- Authors:
- Publication Date:
- Other Number(s):
- mp-1215264
- 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; ZrScVNi3; Ni-Sc-V-Zr
- OSTI Identifier:
- 1748356
- DOI:
- https://doi.org/10.17188/1748356
Citation Formats
The Materials Project. Materials Data on ZrScVNi3 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1748356.
The Materials Project. Materials Data on ZrScVNi3 by Materials Project. United States. doi:https://doi.org/10.17188/1748356
The Materials Project. 2020.
"Materials Data on ZrScVNi3 by Materials Project". United States. doi:https://doi.org/10.17188/1748356. https://www.osti.gov/servlets/purl/1748356. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1748356,
title = {Materials Data on ZrScVNi3 by Materials Project},
author = {The Materials Project},
abstractNote = {ScZrVNi3 is Frank-Kasper $\mu$ Phase-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. Sc is bonded in a 12-coordinate geometry to four equivalent Zr, three equivalent V, and nine equivalent Ni atoms. There are one shorter (3.05 Å) and three longer (3.06 Å) Sc–Zr bond lengths. All Sc–V bond lengths are 2.97 Å. There are three shorter (2.82 Å) and six longer (2.95 Å) Sc–Ni bond lengths. Zr is bonded in a 12-coordinate geometry to four equivalent Sc, three equivalent V, and nine equivalent Ni atoms. All Zr–V bond lengths are 2.96 Å. There are three shorter (2.80 Å) and six longer (2.97 Å) Zr–Ni bond lengths. V is bonded to three equivalent Sc, three equivalent Zr, and six equivalent Ni atoms to form distorted VZr3Sc3Ni6 cuboctahedra that share corners with six equivalent VZr3Sc3Ni6 cuboctahedra, corners with twelve equivalent NiZr3Sc3V2Ni4 cuboctahedra, edges with six equivalent VZr3Sc3Ni6 cuboctahedra, and faces with eighteen equivalent NiZr3Sc3V2Ni4 cuboctahedra. There are three shorter (2.44 Å) and three longer (2.45 Å) V–Ni bond lengths. Ni is bonded to three equivalent Sc, three equivalent Zr, two equivalent V, and four equivalent Ni atoms to form distorted NiZr3Sc3V2Ni4 cuboctahedra that share corners with four equivalent VZr3Sc3Ni6 cuboctahedra, corners with fourteen equivalent NiZr3Sc3V2Ni4 cuboctahedra, edges with six equivalent NiZr3Sc3V2Ni4 cuboctahedra, faces with six equivalent VZr3Sc3Ni6 cuboctahedra, and faces with twelve equivalent NiZr3Sc3V2Ni4 cuboctahedra. There are two shorter (2.53 Å) and two longer (2.55 Å) Ni–Ni bond lengths.},
doi = {10.17188/1748356},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}