U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Ga3Ni5 by Materials Project
Abstract
Ni5Ga3 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. there are three inequivalent Ni sites. In the first Ni site, Ni is bonded to eight Ni and four equivalent Ga atoms to form NiGa4Ni8 cuboctahedra that share corners with four equivalent NiGa4Ni8 cuboctahedra, edges with eight equivalent NiGa6Ni6 cuboctahedra, and faces with six NiGa4Ni8 cuboctahedra. There are four shorter (2.53 Å) and four longer (2.62 Å) Ni–Ni bond lengths. All Ni–Ga bond lengths are 2.48 Å. In the second Ni site, Ni is bonded to six Ni and six Ga atoms to form distorted NiGa6Ni6 cuboctahedra that share corners with twelve equivalent NiGa6Ni6 cuboctahedra, edges with four equivalent NiGa4Ni8 cuboctahedra, and faces with eight NiGa4Ni8 cuboctahedra. All Ni–Ni bond lengths are 2.64 Å. All Ni–Ga bond lengths are 2.53 Å. In the third Ni site, Ni is bonded in a 12-coordinate geometry to six Ni and six Ga atoms. There are a spread of Ni–Ga bond distances ranging from 2.42–2.61 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a distorted body-centered cubic geometry to eight Ni atoms. In the second Ga site, Ga is bonded in a 12-coordinate geometrymore »
- Publication Date:
- Other Number(s):
- mp-11398
- 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; Ga-Ni; Ga3Ni5; crystal structure
- OSTI Identifier:
- 1187799
- DOI:
- https://doi.org/10.17188/1187799
Citation Formats
Materials Data on Ga3Ni5 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1187799.
Materials Data on Ga3Ni5 by Materials Project. United States. doi:https://doi.org/10.17188/1187799
2020.
"Materials Data on Ga3Ni5 by Materials Project". United States. doi:https://doi.org/10.17188/1187799. https://www.osti.gov/servlets/purl/1187799. Pub date:Thu Jul 16 04:00:00 UTC 2020
@article{osti_1187799,
title = {Materials Data on Ga3Ni5 by Materials Project},
abstractNote = {Ni5Ga3 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. there are three inequivalent Ni sites. In the first Ni site, Ni is bonded to eight Ni and four equivalent Ga atoms to form NiGa4Ni8 cuboctahedra that share corners with four equivalent NiGa4Ni8 cuboctahedra, edges with eight equivalent NiGa6Ni6 cuboctahedra, and faces with six NiGa4Ni8 cuboctahedra. There are four shorter (2.53 Å) and four longer (2.62 Å) Ni–Ni bond lengths. All Ni–Ga bond lengths are 2.48 Å. In the second Ni site, Ni is bonded to six Ni and six Ga atoms to form distorted NiGa6Ni6 cuboctahedra that share corners with twelve equivalent NiGa6Ni6 cuboctahedra, edges with four equivalent NiGa4Ni8 cuboctahedra, and faces with eight NiGa4Ni8 cuboctahedra. All Ni–Ni bond lengths are 2.64 Å. All Ni–Ga bond lengths are 2.53 Å. In the third Ni site, Ni is bonded in a 12-coordinate geometry to six Ni and six Ga atoms. There are a spread of Ni–Ga bond distances ranging from 2.42–2.61 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a distorted body-centered cubic geometry to eight Ni atoms. In the second Ga site, Ga is bonded in a 12-coordinate geometry to ten Ni atoms.},
doi = {10.17188/1187799},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}