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Title: 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.

Authors:
Publication Date:
Other Number(s):
mp-972828
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; Cu3Si; Cu-Si
OSTI Identifier:
1313923
DOI:
https://doi.org/10.17188/1313923

Citation Formats

The Materials Project. Materials Data on Cu3Si by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1313923.
The Materials Project. Materials Data on Cu3Si by Materials Project. United States. doi:https://doi.org/10.17188/1313923
The Materials Project. 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},
author = {The 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}
}