U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Cu3Si by Materials Project
Abstract
Cu3Si is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Cu+1.33+ sites. In the first Cu+1.33+ site, Cu+1.33+ is bonded to eight Cu+1.33+ and four equivalent Si4- atoms to form distorted CuCu8Si4 cuboctahedra that share corners with twelve equivalent CuCu8Si4 cuboctahedra, edges with eight equivalent CuCu8Si4 cuboctahedra, edges with eight equivalent SiCu12 cuboctahedra, faces with four equivalent SiCu12 cuboctahedra, and faces with ten equivalent CuCu8Si4 cuboctahedra. There are four shorter (2.55 Å) and four longer (2.58 Å) Cu–Cu bond lengths. All Cu–Si bond lengths are 2.58 Å. In the second Cu+1.33+ site, Cu+1.33+ is bonded in a distorted square co-planar geometry to eight equivalent Cu+1.33+ and four equivalent Si4- atoms. All Cu–Si bond lengths are 2.55 Å. Si4- is bonded to twelve Cu+1.33+ atoms to form SiCu12 cuboctahedra that share corners with four equivalent SiCu12 cuboctahedra, edges with eight equivalent SiCu12 cuboctahedra, edges with sixteen equivalent CuCu8Si4 cuboctahedra, faces with four equivalent SiCu12 cuboctahedra, and faces with eight equivalent CuCu8Si4 cuboctahedra.
- Publication Date:
- Other Number(s):
- mp-972828
- 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; Cu-Si; Cu3Si; crystal structure
- OSTI Identifier:
- 1313923
- DOI:
- https://doi.org/10.17188/1313923
Citation Formats
Materials Data on Cu3Si by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1313923.
Materials Data on Cu3Si by Materials Project. United States. doi:https://doi.org/10.17188/1313923
2020.
"Materials Data on Cu3Si by Materials Project". United States. doi:https://doi.org/10.17188/1313923. https://www.osti.gov/servlets/purl/1313923. Pub date:Mon Jul 20 00:00:00 EDT 2020
@article{osti_1313923,
title = {Materials Data on Cu3Si by Materials Project},
abstractNote = {Cu3Si is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Cu+1.33+ sites. In the first Cu+1.33+ site, Cu+1.33+ is bonded to eight Cu+1.33+ and four equivalent Si4- atoms to form distorted CuCu8Si4 cuboctahedra that share corners with twelve equivalent CuCu8Si4 cuboctahedra, edges with eight equivalent CuCu8Si4 cuboctahedra, edges with eight equivalent SiCu12 cuboctahedra, faces with four equivalent SiCu12 cuboctahedra, and faces with ten equivalent CuCu8Si4 cuboctahedra. There are four shorter (2.55 Å) and four longer (2.58 Å) Cu–Cu bond lengths. All Cu–Si bond lengths are 2.58 Å. In the second Cu+1.33+ site, Cu+1.33+ is bonded in a distorted square co-planar geometry to eight equivalent Cu+1.33+ and four equivalent Si4- atoms. All Cu–Si bond lengths are 2.55 Å. Si4- is bonded to twelve Cu+1.33+ atoms to form SiCu12 cuboctahedra that share corners with four equivalent SiCu12 cuboctahedra, edges with eight equivalent SiCu12 cuboctahedra, edges with sixteen equivalent CuCu8Si4 cuboctahedra, faces with four equivalent SiCu12 cuboctahedra, and faces with eight equivalent CuCu8Si4 cuboctahedra.},
doi = {10.17188/1313923},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}