U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Lu5Zr3(Ni4As3)4 by Materials Project
Abstract
Lu5Zr3(Ni4As3)4 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are two inequivalent Lu sites. In the first Lu site, Lu is bonded in a 8-coordinate geometry to ten Ni and six As atoms. There are a spread of Lu–Ni bond distances ranging from 3.01–3.34 Å. There are two shorter (2.93 Å) and four longer (2.99 Å) Lu–As bond lengths. In the second Lu site, Lu is bonded in a 6-coordinate geometry to nine Ni and six equivalent As atoms. There are six shorter (3.19 Å) and three longer (3.24 Å) Lu–Ni bond lengths. All Lu–As bond lengths are 2.95 Å. Zr is bonded in a 5-coordinate geometry to eight Ni and five As atoms. There are four shorter (2.82 Å) and four longer (2.97 Å) Zr–Ni bond lengths. There are one shorter (2.65 Å) and four longer (2.78 Å) Zr–As bond lengths. There are four inequivalent Ni sites. In the first Ni site, Ni is bonded in a 4-coordinate geometry to two equivalent Lu, two equivalent Zr, and four As atoms. There are two shorter (2.32 Å) and two longer (2.43 Å) Ni–As bond lengths. In the second Ni site, Ni is bonded in a 4-coordinatemore »
- Publication Date:
- Other Number(s):
- mp-1196994
- DOE Contract Number:
- AC02-05CH11231
- Research Org.:
- LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
- Collaborations:
- The Materials Project; MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE; As-Lu-Ni-Zr; Lu5Zr3(Ni4As3)4; crystal structure
- OSTI Identifier:
- 1699972
- DOI:
- https://doi.org/10.17188/1699972
Citation Formats
Materials Data on Lu5Zr3(Ni4As3)4 by Materials Project. United States: N. p., 2019.
Web. doi:10.17188/1699972.
Materials Data on Lu5Zr3(Ni4As3)4 by Materials Project. United States. doi:https://doi.org/10.17188/1699972
2019.
"Materials Data on Lu5Zr3(Ni4As3)4 by Materials Project". United States. doi:https://doi.org/10.17188/1699972. https://www.osti.gov/servlets/purl/1699972. Pub date:Sat Jan 12 04:00:00 UTC 2019
@article{osti_1699972,
title = {Materials Data on Lu5Zr3(Ni4As3)4 by Materials Project},
abstractNote = {Lu5Zr3(Ni4As3)4 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are two inequivalent Lu sites. In the first Lu site, Lu is bonded in a 8-coordinate geometry to ten Ni and six As atoms. There are a spread of Lu–Ni bond distances ranging from 3.01–3.34 Å. There are two shorter (2.93 Å) and four longer (2.99 Å) Lu–As bond lengths. In the second Lu site, Lu is bonded in a 6-coordinate geometry to nine Ni and six equivalent As atoms. There are six shorter (3.19 Å) and three longer (3.24 Å) Lu–Ni bond lengths. All Lu–As bond lengths are 2.95 Å. Zr is bonded in a 5-coordinate geometry to eight Ni and five As atoms. There are four shorter (2.82 Å) and four longer (2.97 Å) Zr–Ni bond lengths. There are one shorter (2.65 Å) and four longer (2.78 Å) Zr–As bond lengths. There are four inequivalent Ni sites. In the first Ni site, Ni is bonded in a 4-coordinate geometry to two equivalent Lu, two equivalent Zr, and four As atoms. There are two shorter (2.32 Å) and two longer (2.43 Å) Ni–As bond lengths. In the second Ni site, Ni is bonded in a 4-coordinate geometry to three Lu, one Zr, and four As atoms. There are a spread of Ni–As bond distances ranging from 2.32–2.42 Å. In the third Ni site, Ni is bonded in a 4-coordinate geometry to three Lu, two equivalent Zr, and four As atoms. There are a spread of Ni–As bond distances ranging from 2.37–2.51 Å. In the fourth Ni site, Ni is bonded in a distorted trigonal planar geometry to six equivalent Lu and three equivalent As atoms. All Ni–As bond lengths are 2.25 Å. There are three inequivalent As sites. In the first As site, As is bonded in a 9-coordinate geometry to two equivalent Lu, one Zr, and six Ni atoms. In the second As site, As is bonded in a 9-coordinate geometry to four equivalent Lu and five Ni atoms. In the third As site, As is bonded in a 9-coordinate geometry to two equivalent Lu, two equivalent Zr, and five Ni atoms.},
doi = {10.17188/1699972},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}