U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Si7(Ni2Au)2 by Materials Project
Abstract
Si7(Ni2Au)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Ni+1.50+ sites. In the first Ni+1.50+ site, Ni+1.50+ is bonded in a body-centered cubic geometry to one Au1- and seven Si+0.57- atoms. The Ni–Au bond length is 2.63 Å. There are a spread of Ni–Si bond distances ranging from 2.27–2.35 Å. In the second Ni+1.50+ site, Ni+1.50+ is bonded in a body-centered cubic geometry to two equivalent Au1- and six Si+0.57- atoms. There are one shorter (2.68 Å) and one longer (2.70 Å) Ni–Au bond lengths. There are a spread of Ni–Si bond distances ranging from 2.31–2.35 Å. Au1- is bonded in a 9-coordinate geometry to three Ni+1.50+ and six Si+0.57- atoms. There are a spread of Au–Si bond distances ranging from 2.55–3.01 Å. There are four inequivalent Si+0.57- sites. In the first Si+0.57- site, Si+0.57- is bonded in a 10-coordinate geometry to four Ni+1.50+, one Au1-, and two equivalent Si+0.57- atoms. Both Si–Si bond lengths are 2.71 Å. In the second Si+0.57- site, Si+0.57- is bonded to four Ni+1.50+ and six Si+0.57- atoms to form a mixture of distorted edge, face, and corner-sharing SiSi6Ni4 tetrahedra. There are a spread of Si–Si bond distancesmore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-1103787
- 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; Si7(Ni2Au)2; Au-Ni-Si
- OSTI Identifier:
- 1738433
- DOI:
- https://doi.org/10.17188/1738433
Citation Formats
The Materials Project. Materials Data on Si7(Ni2Au)2 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1738433.
The Materials Project. Materials Data on Si7(Ni2Au)2 by Materials Project. United States. doi:https://doi.org/10.17188/1738433
The Materials Project. 2020.
"Materials Data on Si7(Ni2Au)2 by Materials Project". United States. doi:https://doi.org/10.17188/1738433. https://www.osti.gov/servlets/purl/1738433. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1738433,
title = {Materials Data on Si7(Ni2Au)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Si7(Ni2Au)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Ni+1.50+ sites. In the first Ni+1.50+ site, Ni+1.50+ is bonded in a body-centered cubic geometry to one Au1- and seven Si+0.57- atoms. The Ni–Au bond length is 2.63 Å. There are a spread of Ni–Si bond distances ranging from 2.27–2.35 Å. In the second Ni+1.50+ site, Ni+1.50+ is bonded in a body-centered cubic geometry to two equivalent Au1- and six Si+0.57- atoms. There are one shorter (2.68 Å) and one longer (2.70 Å) Ni–Au bond lengths. There are a spread of Ni–Si bond distances ranging from 2.31–2.35 Å. Au1- is bonded in a 9-coordinate geometry to three Ni+1.50+ and six Si+0.57- atoms. There are a spread of Au–Si bond distances ranging from 2.55–3.01 Å. There are four inequivalent Si+0.57- sites. In the first Si+0.57- site, Si+0.57- is bonded in a 10-coordinate geometry to four Ni+1.50+, one Au1-, and two equivalent Si+0.57- atoms. Both Si–Si bond lengths are 2.71 Å. In the second Si+0.57- site, Si+0.57- is bonded to four Ni+1.50+ and six Si+0.57- atoms to form a mixture of distorted edge, face, and corner-sharing SiSi6Ni4 tetrahedra. There are a spread of Si–Si bond distances ranging from 2.66–2.70 Å. In the third Si+0.57- site, Si+0.57- is bonded in a 6-coordinate geometry to three Ni+1.50+, three equivalent Au1-, and two equivalent Si+0.57- atoms. In the fourth Si+0.57- site, Si+0.57- is bonded in a 10-coordinate geometry to four equivalent Ni+1.50+, four equivalent Au1-, and two equivalent Si+0.57- atoms.},
doi = {10.17188/1738433},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}